diff --git "a/mcts_fa_guided/oracle_timeline.jsonl" "b/mcts_fa_guided/oracle_timeline.jsonl"
new file mode 100644--- /dev/null
+++ "b/mcts_fa_guided/oracle_timeline.jsonl"
@@ -0,0 +1,840 @@
+{"call": 1, "smiles": "Cc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)c(-c2ccc(Cl)cc2)n1", "score": -0.4477648138999939, "best_so_far": -0.4477648138999939}
+{"call": 2, "smiles": "C[C@@H]1C[C@H](c2ccc(F)cc2)CN(C(=O)c2ccc(F)c(F)c2)C1", "score": -0.535209059715271, "best_so_far": -0.4477648138999939}
+{"call": 3, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CCC[C@@H](Cc2ccccc2Br)C1", "score": -0.6166883707046509, "best_so_far": -0.4477648138999939}
+{"call": 4, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)c2cn(-c3ccc(Cl)cc3)c(=O)s2)C1", "score": -0.47355735301971436, "best_so_far": -0.4477648138999939}
+{"call": 5, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(F)c(F)c3)cc2)C1", "score": -0.5316390991210938, "best_so_far": -0.4477648138999939}
+{"call": 6, "smiles": "Cc1ncsc1C(=O)NC1CCN(c2ccc(F)cc2F)CC1", "score": -0.564518928527832, "best_so_far": -0.4477648138999939}
+{"call": 7, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.6527255773544312, "best_so_far": -0.4477648138999939}
+{"call": 8, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "score": -0.5723457932472229, "best_so_far": -0.4477648138999939}
+{"call": 9, "smiles": "CC1CC[NH+](CCNC(=O)c2c(F)cc(F)cc2Br)CC1", "score": -0.7269339561462402, "best_so_far": -0.4477648138999939}
+{"call": 10, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)c2c[nH]c(=O)n2-c2ccc(Br)cc2)C1", "score": -0.6279893517494202, "best_so_far": -0.4477648138999939}
+{"call": 11, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)ccc1F", "score": -0.6121624112129211, "best_so_far": -0.4477648138999939}
+{"call": 12, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.6409881114959717, "best_so_far": -0.4477648138999939}
+{"call": 13, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2n[nH]nc2c1", "score": -0.6684827208518982, "best_so_far": -0.4477648138999939}
+{"call": 14, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(Cl)n1", "score": -0.6810002326965332, "best_so_far": -0.4477648138999939}
+{"call": 15, "smiles": "O=C(NCc1ccc2n[nH]nc2c1)c1ccc(Br)c(F)c1", "score": -0.6569204330444336, "best_so_far": -0.4477648138999939}
+{"call": 16, "smiles": "Cc1cc(CNC(=O)N2CCc3scnc3C2)ccc1Cl", "score": -0.6831169724464417, "best_so_far": -0.4477648138999939}
+{"call": 17, "smiles": "C[C@H](NC(=O)c1ccc(N)cc1F)c1ccc(F)c(F)c1", "score": -0.6670064330101013, "best_so_far": -0.4477648138999939}
+{"call": 18, "smiles": "CC(C)CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.6848275661468506, "best_so_far": -0.4477648138999939}
+{"call": 19, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(I)cc1F", "score": -0.6893841028213501, "best_so_far": -0.4477648138999939}
+{"call": 20, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1ccc2ncsc2c1", "score": -0.7175935506820679, "best_so_far": -0.4477648138999939}
+{"call": 21, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CCc2[nH]ncc2C1", "score": -0.7106544375419617, "best_so_far": -0.4477648138999939}
+{"call": 22, "smiles": "Cc1c(F)cccc1C(=O)NCCc1ccc(F)c(Br)c1", "score": -0.7202678322792053, "best_so_far": -0.4477648138999939}
+{"call": 23, "smiles": "C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)N3CC[NH+](C)[C@H](C)C3)cc2)C1", "score": -0.7980549335479736, "best_so_far": -0.4477648138999939}
+{"call": 24, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(Br)cc1F", "score": -0.7227859497070312, "best_so_far": -0.4477648138999939}
+{"call": 25, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1cc2cnccc2s1", "score": -0.7200891971588135, "best_so_far": -0.4477648138999939}
+{"call": 26, "smiles": "Cc1ccc2sc(N3CCN(C(=O)c4ccc(Br)cc4C)CC3)nc2c1", "score": -0.14892970025539398, "best_so_far": -0.14892970025539398}
+{"call": 27, "smiles": "Nc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Cl", "score": -0.1660885512828827, "best_so_far": -0.14892970025539398}
+{"call": 28, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.29892364144325256, "best_so_far": -0.14892970025539398}
+{"call": 29, "smiles": "O=C(c1cc(Cl)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.1985447257757187, "best_so_far": -0.14892970025539398}
+{"call": 30, "smiles": "O=C(c1cc(F)c(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2952710688114166, "best_so_far": -0.14892970025539398}
+{"call": 31, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21995162963867188, "best_so_far": -0.14892970025539398}
+{"call": 32, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21263429522514343, "best_so_far": -0.14892970025539398}
+{"call": 33, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21334996819496155, "best_so_far": -0.14892970025539398}
+{"call": 34, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(I)cc2)CC1", "score": -0.23080554604530334, "best_so_far": -0.14892970025539398}
+{"call": 35, "smiles": "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.2524601221084595, "best_so_far": -0.14892970025539398}
+{"call": 36, "smiles": "Cn1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc2ccc(F)cc21", "score": -0.28163984417915344, "best_so_far": -0.14892970025539398}
+{"call": 37, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950495481491089, "best_so_far": -0.14892970025539398}
+{"call": 38, "smiles": "O=C(c1ccc(F)cc1)N1CCc2ncc(-c3ccc(F)cc3)nc2C1", "score": -0.26546424627304077, "best_so_far": -0.14892970025539398}
+{"call": 39, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2837730646133423, "best_so_far": -0.14892970025539398}
+{"call": 40, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2620834708213806, "best_so_far": -0.14892970025539398}
+{"call": 41, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34236547350883484, "best_so_far": -0.14892970025539398}
+{"call": 42, "smiles": "Nc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br", "score": -0.28227564692497253, "best_so_far": -0.14892970025539398}
+{"call": 43, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2808198928833008, "best_so_far": -0.14892970025539398}
+{"call": 44, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43092966079711914, "best_so_far": -0.14892970025539398}
+{"call": 45, "smiles": "O=C(c1cc(F)cc(F)c1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.2937043011188507, "best_so_far": -0.14892970025539398}
+{"call": 46, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(I)nc4ccccc34)CC2)cc1", "score": -0.37828877568244934, "best_so_far": -0.14892970025539398}
+{"call": 47, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(I)cc3)CC2)c2ccccc2n1", "score": -0.3119296431541443, "best_so_far": -0.14892970025539398}
+{"call": 48, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32517939805984497, "best_so_far": -0.14892970025539398}
+{"call": 49, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32554635405540466, "best_so_far": -0.14892970025539398}
+{"call": 50, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.33674341440200806, "best_so_far": -0.14892970025539398}
+{"call": 51, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21651384234428406, "best_so_far": -0.14892970025539398}
+{"call": 52, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cn2)CC1", "score": -0.1827201247215271, "best_so_far": -0.14892970025539398}
+{"call": 53, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3800351917743683, "best_so_far": -0.14892970025539398}
+{"call": 54, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(F)cc2F)CC1", "score": -0.3692009449005127, "best_so_far": -0.14892970025539398}
+{"call": 55, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.33479684591293335, "best_so_far": -0.14892970025539398}
+{"call": 56, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.42048782110214233, "best_so_far": -0.14892970025539398}
+{"call": 57, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.2718653976917267, "best_so_far": -0.14892970025539398}
+{"call": 58, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41082778573036194, "best_so_far": -0.14892970025539398}
+{"call": 59, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(Cl)c(F)c3)CC2)cc1", "score": -0.3298830986022949, "best_so_far": -0.14892970025539398}
+{"call": 60, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3382636606693268, "best_so_far": -0.14892970025539398}
+{"call": 61, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.35582059621810913, "best_so_far": -0.14892970025539398}
+{"call": 62, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.25818416476249695, "best_so_far": -0.14892970025539398}
+{"call": 63, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.3637692630290985, "best_so_far": -0.14892970025539398}
+{"call": 64, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42918485403060913, "best_so_far": -0.14892970025539398}
+{"call": 65, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.30095815658569336, "best_so_far": -0.14892970025539398}
+{"call": 66, "smiles": "O=C(c1c(F)cc(Br)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2608592212200165, "best_so_far": -0.14892970025539398}
+{"call": 67, "smiles": "O=C(c1ccc2nc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46463721990585327, "best_so_far": -0.14892970025539398}
+{"call": 68, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139851927757263, "best_so_far": -0.14892970025539398}
+{"call": 69, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37337061762809753, "best_so_far": -0.14892970025539398}
+{"call": 70, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.26720887422561646, "best_so_far": -0.14892970025539398}
+{"call": 71, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39239701628685, "best_so_far": -0.14892970025539398}
+{"call": 72, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38955017924308777, "best_so_far": -0.14892970025539398}
+{"call": 73, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.3879312574863434, "best_so_far": -0.14892970025539398}
+{"call": 74, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38367941975593567, "best_so_far": -0.14892970025539398}
+{"call": 75, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.487954705953598, "best_so_far": -0.14892970025539398}
+{"call": 76, "smiles": "O=C(c1csc(-c2ccc(Br)cc2)n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3755435049533844, "best_so_far": -0.14892970025539398}
+{"call": 77, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3774429261684418, "best_so_far": -0.14892970025539398}
+{"call": 78, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.36866143345832825, "best_so_far": -0.14892970025539398}
+{"call": 79, "smiles": "O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48565587401390076, "best_so_far": -0.14892970025539398}
+{"call": 80, "smiles": "Cc1nc(C(=O)N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)cs1", "score": -0.4026065170764923, "best_so_far": -0.14892970025539398}
+{"call": 81, "smiles": "O=C(c1scnc1-c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4430912435054779, "best_so_far": -0.14892970025539398}
+{"call": 82, "smiles": "O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.407428503036499, "best_so_far": -0.14892970025539398}
+{"call": 83, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(c2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.5097982287406921, "best_so_far": -0.14892970025539398}
+{"call": 84, "smiles": "O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.41773149371147156, "best_so_far": -0.14892970025539398}
+{"call": 85, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.44006869196891785, "best_so_far": -0.14892970025539398}
+{"call": 86, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4581930339336395, "best_so_far": -0.14892970025539398}
+{"call": 87, "smiles": "Cc1ccc(N2CCN(C(=O)c3csc(-c4ccc(Br)cc4)n3)CC2)cc1", "score": -0.5418480038642883, "best_so_far": -0.14892970025539398}
+{"call": 88, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4580199122428894, "best_so_far": -0.14892970025539398}
+{"call": 89, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5495380759239197, "best_so_far": -0.14892970025539398}
+{"call": 90, "smiles": "O=C(c1cn(-c2ccc(F)cc2)nn1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44655749201774597, "best_so_far": -0.14892970025539398}
+{"call": 91, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCN(c4nnc(C)s4)CC3)cc2)cc1", "score": -0.4687202274799347, "best_so_far": -0.14892970025539398}
+{"call": 92, "smiles": "Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)cc1", "score": -0.5546050071716309, "best_so_far": -0.14892970025539398}
+{"call": 93, "smiles": "Cn1ncc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1-c1ccccc1", "score": -0.4894726276397705, "best_so_far": -0.14892970025539398}
+{"call": 94, "smiles": "Cc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2o1", "score": -0.4966745376586914, "best_so_far": -0.14892970025539398}
+{"call": 95, "smiles": "Nc1ccc(-c2nc(C3CCN(C(=O)c4ccc(Br)cc4)CC3)no2)cc1", "score": -0.48327505588531494, "best_so_far": -0.14892970025539398}
+{"call": 96, "smiles": "Cn1ncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1-c1ccccc1", "score": -0.5991199612617493, "best_so_far": -0.14892970025539398}
+{"call": 97, "smiles": "O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4992462396621704, "best_so_far": -0.14892970025539398}
+{"call": 98, "smiles": "O=C(c1ccn(-c2cccc(Br)c2)n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4953113794326782, "best_so_far": -0.14892970025539398}
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+{"call": 100, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cc(Cl)ncc1I", "score": -0.11224240809679031, "best_so_far": -0.11224240809679031}
+{"call": 101, "smiles": "Nc1ccc(Cl)cc1C(=O)NCc1c(Cl)cc(Cl)cc1Cl", "score": -0.17199169099330902, "best_so_far": -0.11224240809679031}
+{"call": 102, "smiles": "O=C(NCc1ccc(Cl)cc1Br)c1c(F)cc(Cl)cc1Cl", "score": -0.16625747084617615, "best_so_far": -0.11224240809679031}
+{"call": 103, "smiles": "O=C(NCc1c(F)cc(Cl)cc1Cl)c1ccc(F)cc1Cl", "score": -0.31721505522727966, "best_so_far": -0.11224240809679031}
+{"call": 104, "smiles": "O=C(NCc1c(F)cc(Br)cc1F)c1ccc(Br)cc1Cl", "score": -0.19506457448005676, "best_so_far": -0.11224240809679031}
+{"call": 105, "smiles": "O=C(NCc1cc(F)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "score": -0.21513856947422028, "best_so_far": -0.11224240809679031}
+{"call": 106, "smiles": "O=C(NCc1c(F)cc(Br)cc1F)c1ccc(I)cc1F", "score": -0.2368222326040268, "best_so_far": -0.11224240809679031}
+{"call": 107, "smiles": "O=C(Cc1cc(F)c(F)cc1F)Nc1cc(F)c(F)c(F)c1", "score": -0.2575882375240326, "best_so_far": -0.11224240809679031}
+{"call": 108, "smiles": "O=C(NCc1c(F)cc(F)cc1Cl)c1cc(Cl)ccc1Cl", "score": -0.22980563342571259, "best_so_far": -0.11224240809679031}
+{"call": 109, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cc(Cl)ncc1F", "score": -0.23696498572826385, "best_so_far": -0.11224240809679031}
+{"call": 110, "smiles": "Nc1ncc(Br)cc1C(=O)NCc1c(F)cc(F)cc1F", "score": -0.2406771034002304, "best_so_far": -0.11224240809679031}
+{"call": 111, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(F)cc1F", "score": -0.34220632910728455, "best_so_far": -0.11224240809679031}
+{"call": 112, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cc(I)ccc1Cl", "score": -0.24913372099399567, "best_so_far": -0.11224240809679031}
+{"call": 113, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1ccc(Cl)cc1I", "score": -0.24052710831165314, "best_so_far": -0.11224240809679031}
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+{"call": 117, "smiles": "O=C(NCc1cc(Br)c(F)cc1Cl)c1ccc(Cl)cc1F", "score": -0.2568570077419281, "best_so_far": -0.11224240809679031}
+{"call": 118, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Br)c(F)cc1Cl", "score": -0.30118855834007263, "best_so_far": -0.11224240809679031}
+{"call": 119, "smiles": "O=C(NCc1c(F)cc(F)cc1Cl)c1ccc(F)cc1Br", "score": -0.27793270349502563, "best_so_far": -0.11224240809679031}
+{"call": 120, "smiles": "O=C(NCc1cc(F)c(Cl)cc1Cl)c1ccc(F)cc1Cl", "score": -0.2685222029685974, "best_so_far": -0.11224240809679031}
+{"call": 121, "smiles": "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1F", "score": -0.17920979857444763, "best_so_far": -0.11224240809679031}
+{"call": 122, "smiles": "O=C(NCc1ccc(F)cc1Cl)c1cc(Cl)c(F)cc1F", "score": -0.32317620515823364, "best_so_far": -0.11224240809679031}
+{"call": 123, "smiles": "O=C(NCc1cc(Cl)c(Cl)cc1F)c1ccc(Cl)cc1F", "score": -0.279678076505661, "best_so_far": -0.11224240809679031}
+{"call": 124, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1ccc(Cl)cc1Br", "score": -0.28474026918411255, "best_so_far": -0.11224240809679031}
+{"call": 125, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1c1nc2ccc(Cl)cc2s1", "score": -0.298669695854187, "best_so_far": -0.11224240809679031}
+{"call": 126, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1c1nc2cc(Cl)ccc2s1", "score": -0.3355431854724884, "best_so_far": -0.11224240809679031}
+{"call": 127, "smiles": "Fc1ccc(-c2nc3c([nH]2)CC[NH+](Cc2ccc(F)c(F)c2)C3)cc1", "score": -0.4059462547302246, "best_so_far": -0.11224240809679031}
+{"call": 128, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1c1nc2ccc(Cl)cc2s1", "score": -0.43721067905426025, "best_so_far": -0.11224240809679031}
+{"call": 129, "smiles": "C[C@@H]1C[NH+](Cc2nc3ccc(Cl)cc3[nH]2)CCN1c1ccc(F)cc1", "score": -0.41375914216041565, "best_so_far": -0.11224240809679031}
+{"call": 130, "smiles": "C[C@@H]1C[NH+](Cc2nc3ccc(F)cc3s2)CCN1c1ccc(F)cc1", "score": -0.3384028673171997, "best_so_far": -0.11224240809679031}
+{"call": 131, "smiles": "C[C@H]1C[NH+](Cc2nc3ccc(Cl)cc3[nH]2)CCN1c1ccc(F)cc1", "score": -0.41212090849876404, "best_so_far": -0.11224240809679031}
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+{"call": 133, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1c1nc2ccc(F)cc2s1", "score": -0.410726398229599, "best_so_far": -0.11224240809679031}
+{"call": 134, "smiles": "O=C1N(Cc2ccc(Br)cc2)CCN1c1nc2ccc(F)cc2s1", "score": -0.39972984790802, "best_so_far": -0.11224240809679031}
+{"call": 135, "smiles": "C[C@@H]1C[NH+](Cc2nc3ccc(Br)cc3[nH]2)CCN1c1ccc(F)cc1", "score": -0.34344619512557983, "best_so_far": -0.11224240809679031}
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+{"call": 139, "smiles": "C[C@@H]1C[NH+](Cc2nc3ccc(F)cc3[nH]2)CC[C@H]1c1ccc(F)cc1", "score": -0.43595677614212036, "best_so_far": -0.11224240809679031}
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+{"call": 198, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1", "score": -0.43007656931877136, "best_so_far": -0.11224240809679031}
+{"call": 199, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ccc(F)c(Cl)c1", "score": -0.1186615526676178, "best_so_far": -0.11224240809679031}
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+{"call": 309, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.52642422914505, "best_so_far": -0.11224240809679031}
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+{"call": 403, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.2936566174030304, "best_so_far": -0.03201928362250328}
+{"call": 404, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34116169810295105, "best_so_far": -0.03201928362250328}
+{"call": 405, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.3917677104473114, "best_so_far": -0.03201928362250328}
+{"call": 406, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.3106057643890381, "best_so_far": -0.03201928362250328}
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+{"call": 408, "smiles": "Cc1ccc2nc(C3CCN(C(=O)c4ccc(Br)cc4)CC3)ncc2c1", "score": -0.41361886262893677, "best_so_far": -0.03201928362250328}
+{"call": 409, "smiles": "Cc1nc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.33550283312797546, "best_so_far": -0.03201928362250328}
+{"call": 410, "smiles": "Cc1cc(Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.3332735002040863, "best_so_far": -0.03201928362250328}
+{"call": 411, "smiles": "Cc1ccc(N2CCN(C(=O)c3c(F)cc(Cl)cc3F)CC2)cc1", "score": -0.35362040996551514, "best_so_far": -0.03201928362250328}
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+{"call": 413, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3590863347053528, "best_so_far": -0.03201928362250328}
+{"call": 414, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.46446436643600464, "best_so_far": -0.03201928362250328}
+{"call": 415, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.3627431392669678, "best_so_far": -0.03201928362250328}
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+{"call": 420, "smiles": "O=C(c1ccc2ccc(Cl)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.37316006422042847, "best_so_far": -0.03201928362250328}
+{"call": 421, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(Br)cc3)ncc2C1", "score": -0.23402220010757446, "best_so_far": -0.03201928362250328}
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+{"call": 424, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.3100146949291229, "best_so_far": -0.03201928362250328}
+{"call": 425, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cn1", "score": -0.2796790301799774, "best_so_far": -0.03201928362250328}
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+{"call": 429, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.35349521040916443, "best_so_far": -0.03201928362250328}
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+{"call": 463, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6549656391143799, "best_so_far": -0.03201928362250328}
+{"call": 464, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2Cl)nn1", "score": -0.682105302810669, "best_so_far": -0.03201928362250328}
+{"call": 465, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1", "score": -0.6577681303024292, "best_so_far": -0.03201928362250328}
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+{"call": 476, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.396732896566391, "best_so_far": -0.03201928362250328}
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+{"call": 480, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3136066496372223, "best_so_far": -0.03201928362250328}
+{"call": 481, "smiles": "O=C(c1cccc(F)c1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.3182104825973511, "best_so_far": -0.03201928362250328}
+{"call": 482, "smiles": "O=C(c1cccc(F)c1)N1CCc2cnc(-c3ccc(F)cc3)nc2C1", "score": -0.32510268688201904, "best_so_far": -0.03201928362250328}
+{"call": 483, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3270999789237976, "best_so_far": -0.03201928362250328}
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+{"call": 486, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2n1", "score": -0.33171382546424866, "best_so_far": -0.03201928362250328}
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+{"call": 489, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2n1", "score": -0.43343159556388855, "best_so_far": -0.03201928362250328}
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+{"call": 491, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1cccc(F)c1", "score": -0.3460245132446289, "best_so_far": -0.03201928362250328}
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+{"call": 499, "smiles": "O=C(c1ccc(I)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3198989927768707, "best_so_far": -0.03201928362250328}
+{"call": 500, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3742545545101166, "best_so_far": -0.03201928362250328}
+{"call": 501, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.2803192138671875, "best_so_far": -0.03201928362250328}
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+{"call": 703, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28882578015327454, "best_so_far": 0.10570602118968964}
+{"call": 704, "smiles": "O=C(c1cccc2ncc(Cl)cc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4236263930797577, "best_so_far": 0.10570602118968964}
+{"call": 705, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3024786114692688, "best_so_far": 0.10570602118968964}
+{"call": 706, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3255413770675659, "best_so_far": 0.10570602118968964}
+{"call": 707, "smiles": "Nc1cc(C(=O)N2CCC(c3cnc4ccccc4n3)CC2)ccc1F", "score": -0.28803932666778564, "best_so_far": 0.10570602118968964}
+{"call": 708, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.31904587149620056, "best_so_far": 0.10570602118968964}
+{"call": 709, "smiles": "O=C(c1cccc(F)c1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.32340487837791443, "best_so_far": 0.10570602118968964}
+{"call": 710, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3156048655509949, "best_so_far": 0.10570602118968964}
+{"call": 711, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44149887561798096, "best_so_far": 0.10570602118968964}
+{"call": 712, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3302493393421173, "best_so_far": 0.10570602118968964}
+{"call": 713, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.28019818663597107, "best_so_far": 0.10570602118968964}
+{"call": 714, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.34303155541419983, "best_so_far": 0.10570602118968964}
+{"call": 715, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3618384897708893, "best_so_far": 0.10570602118968964}
+{"call": 716, "smiles": "O=C(c1cc(F)c(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.267962783575058, "best_so_far": 0.10570602118968964}
+{"call": 717, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.2811792492866516, "best_so_far": 0.10570602118968964}
+{"call": 718, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28305956721305847, "best_so_far": 0.10570602118968964}
+{"call": 719, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.32613036036491394, "best_so_far": 0.10570602118968964}
+{"call": 720, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3146938979625702, "best_so_far": 0.10570602118968964}
+{"call": 721, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.31026941537857056, "best_so_far": 0.10570602118968964}
+{"call": 722, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(Cl)c4ccccc4n3)CC2)cc1", "score": -0.31301259994506836, "best_so_far": 0.10570602118968964}
+{"call": 723, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.3409004509449005, "best_so_far": 0.10570602118968964}
+{"call": 724, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4329340159893036, "best_so_far": 0.10570602118968964}
+{"call": 725, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4639502465724945, "best_so_far": 0.10570602118968964}
+{"call": 726, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.34290382266044617, "best_so_far": 0.10570602118968964}
+{"call": 727, "smiles": "O=C(c1ccc2ncc(Cl)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.24978503584861755, "best_so_far": 0.10570602118968964}
+{"call": 728, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3391227126121521, "best_so_far": 0.10570602118968964}
+{"call": 729, "smiles": "O=C(c1ccc(I)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.3546680510044098, "best_so_far": 0.10570602118968964}
+{"call": 730, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.23892800509929657, "best_so_far": 0.10570602118968964}
+{"call": 731, "smiles": "O=C(c1cc(Cl)cc2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4494136869907379, "best_so_far": 0.10570602118968964}
+{"call": 732, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43358221650123596, "best_so_far": 0.10570602118968964}
+{"call": 733, "smiles": "O=C(c1ccc2ncc(I)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35958173871040344, "best_so_far": 0.10570602118968964}
+{"call": 734, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47081854939460754, "best_so_far": 0.10570602118968964}
+{"call": 735, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2cc(F)c(F)c(F)c2)CC1", "score": -0.47277915477752686, "best_so_far": 0.10570602118968964}
+{"call": 736, "smiles": "Cc1c(F)cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1F", "score": -0.3628520965576172, "best_so_far": 0.10570602118968964}
+{"call": 737, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3772137463092804, "best_so_far": 0.10570602118968964}
+{"call": 738, "smiles": "Nc1cccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc12", "score": -0.38054484128952026, "best_so_far": 0.10570602118968964}
+{"call": 739, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3973959982395172, "best_so_far": 0.10570602118968964}
+{"call": 740, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.38592657446861267, "best_so_far": 0.10570602118968964}
+{"call": 741, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2nc(Cl)nc3ccccc23)CC1", "score": -0.1758948713541031, "best_so_far": 0.10570602118968964}
+{"call": 742, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.22250410914421082, "best_so_far": 0.10570602118968964}
+{"call": 743, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3119923174381256, "best_so_far": 0.10570602118968964}
+{"call": 744, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(I)cc2)CC1", "score": -0.23871424794197083, "best_so_far": 0.10570602118968964}
+{"call": 745, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3800336420536041, "best_so_far": 0.10570602118968964}
+{"call": 746, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3912537693977356, "best_so_far": 0.10570602118968964}
+{"call": 747, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.286405086517334, "best_so_far": 0.10570602118968964}
+{"call": 748, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)nc2ccccc12", "score": -0.2931462824344635, "best_so_far": 0.10570602118968964}
+{"call": 749, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.2962455153465271, "best_so_far": 0.10570602118968964}
+{"call": 750, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3043161928653717, "best_so_far": 0.10570602118968964}
+{"call": 751, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.31842711567878723, "best_so_far": 0.10570602118968964}
+{"call": 752, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455047309398651, "best_so_far": 0.10570602118968964}
+{"call": 753, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.347057044506073, "best_so_far": 0.10570602118968964}
+{"call": 754, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.36577242612838745, "best_so_far": 0.10570602118968964}
+{"call": 755, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)nc4ccccc34)CC2)cc1", "score": -0.350312203168869, "best_so_far": 0.10570602118968964}
+{"call": 756, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.3554263114929199, "best_so_far": 0.10570602118968964}
+{"call": 757, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4621395766735077, "best_so_far": 0.10570602118968964}
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+{"call": 759, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28544989228248596, "best_so_far": 0.10570602118968964}
+{"call": 760, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3854222595691681, "best_so_far": 0.10570602118968964}
+{"call": 761, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.3883383870124817, "best_so_far": 0.10570602118968964}
+{"call": 762, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.391154021024704, "best_so_far": 0.10570602118968964}
+{"call": 763, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3913992941379547, "best_so_far": 0.10570602118968964}
+{"call": 764, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.39914703369140625, "best_so_far": 0.10570602118968964}
+{"call": 765, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4924166202545166, "best_so_far": 0.10570602118968964}
+{"call": 766, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.2875732481479645, "best_so_far": 0.10570602118968964}
+{"call": 767, "smiles": "O=C(c1cc(F)c(Br)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.24314983189105988, "best_so_far": 0.10570602118968964}
+{"call": 768, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.35642507672309875, "best_so_far": 0.10570602118968964}
+{"call": 769, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.26102718710899353, "best_so_far": 0.10570602118968964}
+{"call": 770, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Br)c2)CC1", "score": -0.3680407702922821, "best_so_far": 0.10570602118968964}
+{"call": 771, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3345594108104706, "best_so_far": 0.10570602118968964}
+{"call": 772, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(I)cc4)CC3)cc2n1", "score": -0.2916271984577179, "best_so_far": 0.10570602118968964}
+{"call": 773, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950327396392822, "best_so_far": 0.10570602118968964}
+{"call": 774, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.28720927238464355, "best_so_far": 0.10570602118968964}
+{"call": 775, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2707234025001526, "best_so_far": 0.10570602118968964}
+{"call": 776, "smiles": "O=C(c1ccc2c(Cl)cccc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.36866307258605957, "best_so_far": 0.10570602118968964}
+{"call": 777, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.39632168412208557, "best_so_far": 0.10570602118968964}
+{"call": 778, "smiles": "O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.1897379755973816, "best_so_far": 0.10570602118968964}
+{"call": 779, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.3823683559894562, "best_so_far": 0.10570602118968964}
+{"call": 780, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.28005582094192505, "best_so_far": 0.10570602118968964}
+{"call": 781, "smiles": "O=C(c1cc2ccccc2nc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.31811392307281494, "best_so_far": 0.10570602118968964}
+{"call": 782, "smiles": "Cc1ccc2nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)n(C)c2c1", "score": -0.3209608793258667, "best_so_far": 0.10570602118968964}
+{"call": 783, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.36677461862564087, "best_so_far": 0.10570602118968964}
+{"call": 784, "smiles": "Cc1nc(C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.3441174030303955, "best_so_far": 0.10570602118968964}
+{"call": 785, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3177662193775177, "best_so_far": 0.10570602118968964}
+{"call": 786, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.3256051540374756, "best_so_far": 0.10570602118968964}
+{"call": 787, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.33311182260513306, "best_so_far": 0.10570602118968964}
+{"call": 788, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4132562279701233, "best_so_far": 0.10570602118968964}
+{"call": 789, "smiles": "O=C(c1ccc(F)c(F)c1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.35859113931655884, "best_so_far": 0.10570602118968964}
+{"call": 790, "smiles": "O=C(c1cnc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3253093361854553, "best_so_far": 0.10570602118968964}
+{"call": 791, "smiles": "Cc1nc(C)c(N2CCN(C(=O)Cc3ccc(F)cc3F)CC2)nc1C", "score": 0.011163635179400444, "best_so_far": 0.10570602118968964}
+{"call": 792, "smiles": "O=C(Cc1cc(F)c(F)cc1Cl)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.019206086173653603, "best_so_far": 0.10570602118968964}
+{"call": 793, "smiles": "O=C(Cc1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.03887491673231125, "best_so_far": 0.10570602118968964}
+{"call": 794, "smiles": "O=C(Cc1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.040987033396959305, "best_so_far": 0.10570602118968964}
+{"call": 795, "smiles": "O=C(Cc1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.10514431446790695, "best_so_far": 0.10570602118968964}
+{"call": 796, "smiles": "O=C(Cc1cc(F)c(F)cc1F)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.08471900969743729, "best_so_far": 0.10570602118968964}
+{"call": 797, "smiles": "O=C(Cc1cc(F)cc(F)c1F)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.19849947094917297, "best_so_far": 0.10570602118968964}
+{"call": 798, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3c(F)cc(F)cc3Cl)CC2)c1", "score": -0.09285595268011093, "best_so_far": 0.10570602118968964}
+{"call": 799, "smiles": "O=C(Cc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.12816263735294342, "best_so_far": 0.10570602118968964}
+{"call": 800, "smiles": "O=C(Cc1nc(O)c2ccccc2n1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.1253095418214798, "best_so_far": 0.10570602118968964}
+{"call": 801, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3c(F)cc(F)cc3F)CC2)c1", "score": -0.1628105491399765, "best_so_far": 0.10570602118968964}
+{"call": 802, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4nc3N)CC2)c(C)c1", "score": -0.28439784049987793, "best_so_far": 0.10570602118968964}
+{"call": 803, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3cc(F)c(F)cc3F)CC2)c1", "score": -0.21991342306137085, "best_so_far": 0.10570602118968964}
+{"call": 804, "smiles": "O=C(Cc1nc2c(s1)CCCC2)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.1560990959405899, "best_so_far": 0.10570602118968964}
+{"call": 805, "smiles": "O=C(c1ccc2ncc(Cl)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2164735496044159, "best_so_far": 0.10570602118968964}
+{"call": 806, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.3791294991970062, "best_so_far": 0.10570602118968964}
+{"call": 807, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3597712516784668, "best_so_far": 0.10570602118968964}
+{"call": 808, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2805679738521576, "best_so_far": 0.10570602118968964}
+{"call": 809, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.378395140171051, "best_so_far": 0.10570602118968964}
+{"call": 810, "smiles": "O=C(Cn1nnc2ccccc21)N1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.30662640929222107, "best_so_far": 0.10570602118968964}
+{"call": 811, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(F)c1Cl", "score": -0.3925861120223999, "best_so_far": 0.10570602118968964}
+{"call": 812, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3136378526687622, "best_so_far": 0.10570602118968964}
+{"call": 813, "smiles": "O=C(c1ccc2c(Cl)cccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3521510064601898, "best_so_far": 0.10570602118968964}
+{"call": 814, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32555079460144043, "best_so_far": 0.10570602118968964}
+{"call": 815, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.325603187084198, "best_so_far": 0.10570602118968964}
+{"call": 816, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(Br)cc1Cl", "score": -0.3525365889072418, "best_so_far": 0.10570602118968964}
+{"call": 817, "smiles": "FC(F)(F)c1ccc(CNc2cc(Cl)c(Br)cc2I)cc1", "score": -0.37980151176452637, "best_so_far": 0.10570602118968964}
+{"call": 818, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1CNc1ccc(Br)cc1F", "score": -0.517564594745636, "best_so_far": 0.10570602118968964}
+{"call": 819, "smiles": "Clc1ccc(CNc2nc(-c3ccc(Cl)cc3)ncc2Cl)cc1", "score": -0.43416324257850647, "best_so_far": 0.10570602118968964}
+{"call": 820, "smiles": "Cc1nc(Cl)c(NCc2cccc(Br)c2)nc1-c1ccccc1", "score": -0.5142022967338562, "best_so_far": 0.10570602118968964}
+{"call": 821, "smiles": "Fc1cccc(CNc2nc(-c3ccc(Cl)cc3)ncc2Cl)c1", "score": -0.4977355897426605, "best_so_far": 0.10570602118968964}
+{"call": 822, "smiles": "Fc1ccc(-c2ncc(Cl)c(NCc3ccc(Cl)cc3)n2)cc1", "score": -0.49337390065193176, "best_so_far": 0.10570602118968964}
+{"call": 823, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)c(Br)c1", "score": -0.49112460017204285, "best_so_far": 0.10570602118968964}
+{"call": 824, "smiles": "Fc1ccc(CNc2nc(-c3ccc(F)cc3)ncc2I)cc1", "score": -0.5138554573059082, "best_so_far": 0.10570602118968964}
+{"call": 825, "smiles": "Cc1ncc(-c2ccccc2)c(NCc2ccc(F)cc2Br)n1", "score": -0.5209286212921143, "best_so_far": 0.10570602118968964}
+{"call": 826, "smiles": "Fc1cc(Cl)ccc1CNc1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.5571745038032532, "best_so_far": 0.10570602118968964}
+{"call": 827, "smiles": "Fc1ccc(CNc2nc(-c3ccc(F)cc3)ncc2Br)cc1", "score": -0.5460084080696106, "best_so_far": 0.10570602118968964}
+{"call": 828, "smiles": "Cc1cnc(-c2ccc(Cl)cc2)nc1NCc1ccc(Br)cc1", "score": -0.577628493309021, "best_so_far": 0.10570602118968964}
+{"call": 829, "smiles": "Cc1ccc(CNc2nc(-c3ccc(Cl)cc3)ncc2Br)cc1", "score": -0.6156926155090332, "best_so_far": 0.10570602118968964}
+{"call": 830, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3Cl)nn2)cc1", "score": -0.5539733171463013, "best_so_far": 0.10570602118968964}
+{"call": 831, "smiles": "Cc1nc(NCc2cccc(Cl)c2F)cc(-c2ccccc2)n1", "score": -0.5669982433319092, "best_so_far": 0.10570602118968964}
+{"call": 832, "smiles": "Fc1ccc(CNc2nc(-c3ccc(F)cc3)ncc2Cl)cc1", "score": -0.5616370439529419, "best_so_far": 0.10570602118968964}
+{"call": 833, "smiles": "Cc1nc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)c1N", "score": -0.5773252248764038, "best_so_far": 0.10570602118968964}
+{"call": 834, "smiles": "Cc1nc(C)c(-c2ccccc2)nc1NCc1ccc(I)cc1", "score": -0.5662169456481934, "best_so_far": 0.10570602118968964}
+{"call": 835, "smiles": "Cc1nc(C[NH2+][C@@H]2CCC[C@@H]2c2ccc(Cl)c(F)c2)cs1", "score": -0.7169268727302551, "best_so_far": 0.10570602118968964}
+{"call": 836, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.561811625957489, "best_so_far": 0.10570602118968964}
+{"call": 837, "smiles": "O=C(Nc1nnc(-c2ccc(Br)cc2)s1)[C@@H]1CCC[C@@H](F)C1", "score": -0.5910049080848694, "best_so_far": 0.10570602118968964}
+{"call": 838, "smiles": "Nc1cnc(-c2ccc(Cl)cc2)nc1NCc1cccc(F)c1", "score": -0.5934872627258301, "best_so_far": 0.10570602118968964}
+{"call": 839, "smiles": "Nc1cnc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1", "score": -0.5962534546852112, "best_so_far": 0.10570602118968964}
+{"call": 840, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.6201139688491821, "best_so_far": 0.10570602118968964}