diff --git "a/dfkc_fa_s2/oracle_timeline.jsonl" "b/dfkc_fa_s2/oracle_timeline.jsonl"
new file mode 100644--- /dev/null
+++ "b/dfkc_fa_s2/oracle_timeline.jsonl"
@@ -0,0 +1,60138 @@
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+{"call": 1707, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9625113010406494, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.259, "qed": 0.8506, "sa": 3.5908}
+{"call": 1708, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9971784949302673, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.26, "qed": 0.8171, "sa": 1.765}
+{"call": 1709, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1172438859939575, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.261, "qed": 0.8865, "sa": 1.7224}
+{"call": 1710, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0342023372650146, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.263, "qed": 0.9415, "sa": 1.796}
+{"call": 1711, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.1399874687194824, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.264, "qed": 0.6424, "sa": 1.6956}
+{"call": 1712, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0191129446029663, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.265, "qed": 0.9261, "sa": 3.2115}
+{"call": 1713, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0295659303665161, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.267, "qed": 0.9442, "sa": 2.4642}
+{"call": 1714, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.7273098230361938, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.268, "qed": 0.7634, "sa": 2.5449}
+{"call": 1715, "smiles": "Cc1ccc(NCc2ccc(C3CCCCC3)cc2)cc1C", "score": -1.2435777187347412, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.269, "qed": 0.7327, "sa": 1.7862}
+{"call": 1716, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -0.9251853227615356, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.271, "qed": 0.7871, "sa": 2.6308}
+{"call": 1717, "smiles": "CC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.008465051651001, "best_so_far": -0.36945343017578125, "elapsed_sec": 254.272, "qed": 0.7659, "sa": 2.4704}
+{"call": 1718, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Br", "score": -1.0760703086853027, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.813, "qed": 0.8916, "sa": 2.9206}
+{"call": 1719, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4532769918441772, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.815, "qed": 0.8875, "sa": 2.7749}
+{"call": 1720, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.3099987506866455, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.816, "qed": 0.9021, "sa": 2.8868}
+{"call": 1721, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0150015354156494, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.818, "qed": 0.4196, "sa": 5.0587}
+{"call": 1722, "smiles": "c1ccc(CC[NH+]2CCN(Cc3nc4ccccc4o3)CC2)cc1", "score": -1.3658745288848877, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.818, "qed": 0.7772, "sa": 3.1579}
+{"call": 1723, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9819349050521851, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.82, "qed": 0.8506, "sa": 3.5908}
+{"call": 1724, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9392005801200867, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.821, "qed": 0.8171, "sa": 1.765}
+{"call": 1725, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1070107221603394, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.823, "qed": 0.8865, "sa": 1.7224}
+{"call": 1726, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9595016241073608, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.824, "qed": 0.9415, "sa": 1.796}
+{"call": 1727, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.1390604972839355, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.825, "qed": 0.6424, "sa": 1.6956}
+{"call": 1728, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0092171430587769, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.827, "qed": 0.9261, "sa": 3.2115}
+{"call": 1729, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0385488271713257, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.828, "qed": 0.9442, "sa": 2.4642}
+{"call": 1730, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.6820085048675537, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.829, "qed": 0.7634, "sa": 2.5449}
+{"call": 1731, "smiles": "Cc1ccc(NCc2ccc(C3CCCCC3)cc2)cc1C", "score": -1.367292046546936, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.83, "qed": 0.7327, "sa": 1.7862}
+{"call": 1732, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -1.0280025005340576, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.832, "qed": 0.7871, "sa": 2.6308}
+{"call": 1733, "smiles": "CC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.077467918395996, "best_so_far": -0.36945343017578125, "elapsed_sec": 255.833, "qed": 0.7659, "sa": 2.4704}
+{"call": 1734, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Br", "score": -0.9729483127593994, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.463, "qed": 0.8916, "sa": 2.9206}
+{"call": 1735, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4641928672790527, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.465, "qed": 0.8875, "sa": 2.7749}
+{"call": 1736, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.1350983381271362, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.466, "qed": 0.9021, "sa": 2.8868}
+{"call": 1737, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.005436658859253, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.468, "qed": 0.4196, "sa": 5.0587}
+{"call": 1738, "smiles": "c1ccc(CC[NH+]2CCN(Cc3nc4ccccc4o3)CC2)cc1", "score": -1.4814136028289795, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.468, "qed": 0.7772, "sa": 3.1579}
+{"call": 1739, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9127411842346191, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.47, "qed": 0.8506, "sa": 3.5908}
+{"call": 1740, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -1.0467936992645264, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.471, "qed": 0.8171, "sa": 1.765}
+{"call": 1741, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1153111457824707, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.472, "qed": 0.8865, "sa": 1.7224}
+{"call": 1742, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9612339735031128, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.474, "qed": 0.9415, "sa": 1.796}
+{"call": 1743, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.2606931924819946, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.475, "qed": 0.6424, "sa": 1.6956}
+{"call": 1744, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.025426983833313, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.477, "qed": 0.9261, "sa": 3.2115}
+{"call": 1745, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1304494142532349, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.478, "qed": 0.9442, "sa": 2.4642}
+{"call": 1746, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.6803382635116577, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.479, "qed": 0.7634, "sa": 2.5449}
+{"call": 1747, "smiles": "Cc1ccc(NCc2ccc(C3CCCCC3)cc2)cc1C", "score": -1.2288554906845093, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.48, "qed": 0.7327, "sa": 1.7862}
+{"call": 1748, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -0.9299912452697754, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.482, "qed": 0.7871, "sa": 2.6308}
+{"call": 1749, "smiles": "CC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0730220079421997, "best_so_far": -0.36945343017578125, "elapsed_sec": 257.483, "qed": 0.7659, "sa": 2.4704}
+{"call": 1750, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Br", "score": -0.9692745804786682, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.591, "qed": 0.8916, "sa": 2.9206}
+{"call": 1751, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4642380475997925, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.593, "qed": 0.8875, "sa": 2.7749}
+{"call": 1752, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.2108235359191895, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.595, "qed": 0.9021, "sa": 2.8868}
+{"call": 1753, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0162010192871094, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.597, "qed": 0.4196, "sa": 5.0587}
+{"call": 1754, "smiles": "c1ccc(CC[NH+]2CCN(Cc3nc4ccccc4o3)CC2)cc1", "score": -1.359388828277588, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.598, "qed": 0.7772, "sa": 3.1579}
+{"call": 1755, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9162116050720215, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.599, "qed": 0.8506, "sa": 3.5908}
+{"call": 1756, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9415570497512817, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.601, "qed": 0.8171, "sa": 1.765}
+{"call": 1757, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1136751174926758, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.603, "qed": 0.8865, "sa": 1.7224}
+{"call": 1758, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589102864265442, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.605, "qed": 0.9415, "sa": 1.796}
+{"call": 1759, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.1401515007019043, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.606, "qed": 0.6424, "sa": 1.6956}
+{"call": 1760, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0153650045394897, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.608, "qed": 0.9261, "sa": 3.2115}
+{"call": 1761, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0295170545578003, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.61, "qed": 0.9442, "sa": 2.4642}
+{"call": 1762, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.6790847778320312, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.611, "qed": 0.7634, "sa": 2.5449}
+{"call": 1763, "smiles": "Cc1ccc(NCc2ccc(C3CCCCC3)cc2)cc1C", "score": -1.2369085550308228, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.613, "qed": 0.7327, "sa": 1.7862}
+{"call": 1764, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -0.9216427206993103, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.614, "qed": 0.7871, "sa": 2.6308}
+{"call": 1765, "smiles": "CC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0866329669952393, "best_so_far": -0.36945343017578125, "elapsed_sec": 260.616, "qed": 0.7659, "sa": 2.4704}
+{"call": 1766, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Br", "score": -0.9728959798812866, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.021, "qed": 0.8916, "sa": 2.9206}
+{"call": 1767, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.513519287109375, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.023, "qed": 0.8875, "sa": 2.7749}
+{"call": 1768, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.208011269569397, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.024, "qed": 0.9021, "sa": 2.8868}
+{"call": 1769, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.016115427017212, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.025, "qed": 0.4196, "sa": 5.0587}
+{"call": 1770, "smiles": "c1ccc(CC[NH+]2CCN(Cc3nc4ccccc4o3)CC2)cc1", "score": -1.3623735904693604, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.026, "qed": 0.7772, "sa": 3.1579}
+{"call": 1771, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9155540466308594, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.027, "qed": 0.8506, "sa": 3.5908}
+{"call": 1772, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9971981644630432, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.029, "qed": 0.8171, "sa": 1.765}
+{"call": 1773, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.108068585395813, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.03, "qed": 0.8865, "sa": 1.7224}
+{"call": 1774, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9594969153404236, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.031, "qed": 0.9415, "sa": 1.796}
+{"call": 1775, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.1402465105056763, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.033, "qed": 0.6424, "sa": 1.6956}
+{"call": 1776, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.1343493461608887, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.034, "qed": 0.9261, "sa": 3.2115}
+{"call": 1777, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0267672538757324, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.035, "qed": 0.9442, "sa": 2.4642}
+{"call": 1778, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.6807039976119995, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.037, "qed": 0.7634, "sa": 2.5449}
+{"call": 1779, "smiles": "Cc1ccc(NCc2ccc(C3CCCCC3)cc2)cc1C", "score": -1.2389540672302246, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.038, "qed": 0.7327, "sa": 1.7862}
+{"call": 1780, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -0.9564986824989319, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.039, "qed": 0.7871, "sa": 2.6308}
+{"call": 1781, "smiles": "CC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0110682249069214, "best_so_far": -0.36945343017578125, "elapsed_sec": 264.041, "qed": 0.7659, "sa": 2.4704}
+{"call": 1782, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Br", "score": -0.9636573195457458, "best_so_far": -0.36945343017578125, "elapsed_sec": 265.639, "qed": 0.8916, "sa": 2.9206}
+{"call": 1783, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4634417295455933, "best_so_far": -0.36945343017578125, "elapsed_sec": 265.641, "qed": 0.8875, "sa": 2.7749}
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+{"call": 7777, "smiles": "CC(C)[NH+]1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0724223852157593, "best_so_far": -0.36945343017578125, "elapsed_sec": 973.513, "qed": 0.9023, "sa": 3.7011}
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+{"call": 7779, "smiles": "C[C@@H]1CCCCCN1C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.0478408336639404, "best_so_far": -0.36945343017578125, "elapsed_sec": 973.516, "qed": 0.8353, "sa": 2.6149}
+{"call": 7780, "smiles": "C[C@H]1CCCCCN1C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.0508085489273071, "best_so_far": -0.36945343017578125, "elapsed_sec": 973.517, "qed": 0.8353, "sa": 2.6149}
+{"call": 7781, "smiles": "C[C@@H]1CCCCCN1C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.063354253768921, "best_so_far": -0.36945343017578125, "elapsed_sec": 973.519, "qed": 0.8353, "sa": 2.6149}
+{"call": 7782, "smiles": "C[C@H]1CCCCCN1C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.0332010984420776, "best_so_far": -0.36945343017578125, "elapsed_sec": 973.52, "qed": 0.8353, "sa": 2.6149}
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+{"call": 7791, "smiles": "CC(C)[NH+]1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0601085424423218, "best_so_far": -0.36945343017578125, "elapsed_sec": 975.348, "qed": 0.9023, "sa": 3.7011}
+{"call": 7792, "smiles": "CC(C)[NH+]1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0625578165054321, "best_so_far": -0.36945343017578125, "elapsed_sec": 975.349, "qed": 0.9023, "sa": 3.7011}
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+{"call": 7794, "smiles": "CC(C)[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.068986177444458, "best_so_far": -0.36945343017578125, "elapsed_sec": 975.352, "qed": 0.9023, "sa": 3.7011}
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+{"call": 8899, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -0.9969351291656494, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.637, "qed": 0.9377, "sa": 1.6701}
+{"call": 8900, "smiles": "C[C@@H]1CCC[C@H](NC(=O)NC[C@H]2CCCCO2)C1", "score": -1.6593319177627563, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.638, "qed": 0.8124, "sa": 3.0794}
+{"call": 8901, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2838969230651855, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.639, "qed": 0.5833, "sa": 1.4435}
+{"call": 8902, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC[C@@H]1C(=O)N1CCCCCC1", "score": -1.0939890146255493, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.641, "qed": 0.9064, "sa": 4.0082}
+{"call": 8903, "smiles": "O=Cc1ccccc1", "score": -2.087827682495117, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.642, "qed": 0.4956, "sa": 1.439}
+{"call": 8904, "smiles": "O=C(COc1ccccc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.2290983200073242, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.643, "qed": 0.8634, "sa": 1.6827}
+{"call": 8905, "smiles": "Cc1ccc(C(=O)N2CCOC3(CCN(c4ccccc4)CC3)C2)cc1", "score": -1.2153657674789429, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.644, "qed": 0.8309, "sa": 2.5922}
+{"call": 8906, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0841017961502075, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.646, "qed": 0.8988, "sa": 2.822}
+{"call": 8907, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.0969123840332031, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.647, "qed": 0.8871, "sa": 2.2438}
+{"call": 8908, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -1.0603904724121094, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.648, "qed": 0.8825, "sa": 3.3293}
+{"call": 8909, "smiles": "C[C@@H](CC(=O)NC[C@H]1C[C@@]2(CC[NH2+]C2)C1)c1ccccc1", "score": -1.5669450759887695, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.65, "qed": 0.8498, "sa": 4.1644}
+{"call": 8910, "smiles": "O=C(O)c1cccc(COCc2ccccc2)c1", "score": -1.736722469329834, "best_so_far": -0.36945343017578125, "elapsed_sec": 1088.651, "qed": 0.8759, "sa": 1.525}
+{"call": 8911, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8991262316703796, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.358, "qed": 0.7295, "sa": 1.8876}
+{"call": 8912, "smiles": "Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N)cc2)n1", "score": -0.8496179580688477, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.36, "qed": 0.729, "sa": 1.8493}
+{"call": 8913, "smiles": "O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9645949006080627, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.362, "qed": 0.9067, "sa": 2.1912}
+{"call": 8914, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3386820554733276, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.364, "qed": 0.909, "sa": 3.0241}
+{"call": 8915, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.000931739807129, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.365, "qed": 0.9377, "sa": 1.6701}
+{"call": 8916, "smiles": "C[C@@H]1CCC[C@H](NC(=O)NC[C@H]2CCCCO2)C1", "score": -1.6563705205917358, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.367, "qed": 0.8124, "sa": 3.0794}
+{"call": 8917, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.283892273902893, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.369, "qed": 0.5833, "sa": 1.4435}
+{"call": 8918, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC[C@@H]1C(=O)N1CCCCCC1", "score": -1.064066767692566, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.37, "qed": 0.9064, "sa": 4.0082}
+{"call": 8919, "smiles": "O=Cc1ccccc1", "score": -2.087827682495117, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.372, "qed": 0.4956, "sa": 1.439}
+{"call": 8920, "smiles": "O=C(COc1ccccc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.3699369430541992, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.373, "qed": 0.8634, "sa": 1.6827}
+{"call": 8921, "smiles": "Cc1ccc(C(=O)N2CCOC3(CCN(c4ccccc4)CC3)C2)cc1", "score": -1.2213127613067627, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.375, "qed": 0.8309, "sa": 2.5922}
+{"call": 8922, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0846160650253296, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.376, "qed": 0.8988, "sa": 2.822}
+{"call": 8923, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1013432741165161, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.378, "qed": 0.8871, "sa": 2.2438}
+{"call": 8924, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -1.176457405090332, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.379, "qed": 0.8825, "sa": 3.3293}
+{"call": 8925, "smiles": "C[C@@H](CC(=O)NC[C@H]1C[C@@]2(CC[NH2+]C2)C1)c1ccccc1", "score": -1.5635806322097778, "best_so_far": -0.36945343017578125, "elapsed_sec": 1090.38, "qed": 0.8498, "sa": 4.1644}
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+{"call": 8927, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2060014009475708, "best_so_far": -0.36945343017578125, "elapsed_sec": 1092.251, "qed": 0.909, "sa": 3.0241}
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+{"call": 8931, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC[C@@H]1C(=O)N1CCCCCC1", "score": -1.0735256671905518, "best_so_far": -0.36945343017578125, "elapsed_sec": 1092.257, "qed": 0.9064, "sa": 4.0082}
+{"call": 8932, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC[C@@H]1C(=O)N1CCCCCC1", "score": -0.9822251200675964, "best_so_far": -0.36945343017578125, "elapsed_sec": 1092.258, "qed": 0.9064, "sa": 4.0082}
+{"call": 8933, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC[C@@H]1C(=O)N1CCCCCC1", "score": -0.979576051235199, "best_so_far": -0.36945343017578125, "elapsed_sec": 1092.259, "qed": 0.9064, "sa": 4.0082}
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+{"call": 10859, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.161995768547058, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.118, "qed": 0.9118, "sa": 3.0892}
+{"call": 10860, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -1.028422236442566, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.119, "qed": 0.8171, "sa": 1.765}
+{"call": 10861, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0027058124542236, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.121, "qed": 0.8691, "sa": 1.7129}
+{"call": 10862, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0921939611434937, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.122, "qed": 0.9232, "sa": 1.6588}
+{"call": 10863, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0299111604690552, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.123, "qed": 0.9292, "sa": 1.6984}
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+{"call": 10865, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1332509517669678, "best_so_far": -0.36945343017578125, "elapsed_sec": 1253.126, "qed": 0.9292, "sa": 1.6984}
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+{"call": 10867, "smiles": "C[C@@H]1CC[C@@H](C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)C1", "score": -1.0036709308624268, "best_so_far": -0.36945343017578125, "elapsed_sec": 1254.723, "qed": 0.9345, "sa": 2.8467}
+{"call": 10868, "smiles": "C[NH+]1CC[C@H](C(=O)Nc2ccn(-c3ccc(F)cc3)n2)C1", "score": -1.1835898160934448, "best_so_far": -0.36945343017578125, "elapsed_sec": 1254.725, "qed": 0.8636, "sa": 3.9498}
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+{"call": 11223, "smiles": "Oc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.5223203897476196, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.573, "qed": 0.9404, "sa": 1.716}
+{"call": 11224, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.4156124591827393, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.574, "qed": 0.855, "sa": 1.6415}
+{"call": 11225, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1052104234695435, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.576, "qed": 0.7024, "sa": 4.2225}
+{"call": 11226, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1056309938430786, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.577, "qed": 0.7024, "sa": 4.2225}
+{"call": 11227, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1175687313079834, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.578, "qed": 0.7024, "sa": 4.2225}
+{"call": 11228, "smiles": "CC[NH+]1CCN(c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1108567714691162, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.58, "qed": 0.7024, "sa": 4.2225}
+{"call": 11229, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0941423177719116, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.581, "qed": 0.7024, "sa": 4.2225}
+{"call": 11230, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1076149940490723, "best_so_far": -0.36945343017578125, "elapsed_sec": 1282.582, "qed": 0.7024, "sa": 4.2225}
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+{"call": 11235, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.2624839544296265, "best_so_far": -0.36945343017578125, "elapsed_sec": 1284.0, "qed": 0.855, "sa": 1.6415}
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+{"call": 11305, "smiles": "O=C(N[C@@H]1[CH]CCCC1)C1=CC=C1", "score": -1.8505443334579468, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.926, "qed": 0.6819, "sa": 3.8568}
+{"call": 11306, "smiles": "CC[NH+]1CCN(C=O)CC1", "score": -2.003417491912842, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.927, "qed": 0.4609, "sa": 5.0809}
+{"call": 11307, "smiles": "O=CN1CCC(Cc2ccccc2)C1", "score": -1.8311454057693481, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.928, "qed": 0.6627, "sa": 2.6205}
+{"call": 11308, "smiles": "O=CN1CCNCC1", "score": -2.059305429458618, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.929, "qed": 0.4456, "sa": 2.9308}
+{"call": 11309, "smiles": "C=O", "score": -2.407745122909546, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.93, "qed": 0.3606, "sa": 4.0436}
+{"call": 11310, "smiles": "O=CNC1CCNCC1", "score": -2.0147616863250732, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.93, "qed": 0.4914, "sa": 2.855}
+{"call": 11311, "smiles": "CNC=O", "score": -2.2692720890045166, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.931, "qed": 0.3999, "sa": 3.1943}
+{"call": 11312, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.931, "qed": 0.4426, "sa": 1.0}
+{"call": 11313, "smiles": "C[NH+]1CCC[C@H](C(N)=O)C1", "score": -1.8860704898834229, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.932, "qed": 0.456, "sa": 5.2067}
+{"call": 11314, "smiles": "C[NH+]1CCN(Cc2ccccc2)CC1", "score": -1.8150817155838013, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.933, "qed": 0.6922, "sa": 3.2306}
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+{"call": 11316, "smiles": "O=CNC1CC(C2CCCCC2)C1", "score": -1.8154339790344238, "best_so_far": -0.36945343017578125, "elapsed_sec": 1290.934, "qed": 0.6636, "sa": 2.6325}
+{"call": 11317, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCNCC1", "score": -1.7659447193145752, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.806, "qed": 0.5873, "sa": 5.0741}
+{"call": 11318, "smiles": "C1C[NH2+]CCN1", "score": -2.165278673171997, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.808, "qed": 0.3567, "sa": 5.658}
+{"call": 11319, "smiles": "O=CN1CC[NH2+]CC1", "score": -2.064929723739624, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.808, "qed": 0.3951, "sa": 5.2061}
+{"call": 11320, "smiles": "C1C[NH2+]CCN1", "score": -2.1652779579162598, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.809, "qed": 0.3567, "sa": 5.658}
+{"call": 11321, "smiles": "O=CN1CC[NH2+]CC1", "score": -2.0638153553009033, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.81, "qed": 0.3951, "sa": 5.2061}
+{"call": 11322, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.811, "qed": 0.3523, "sa": 3.5489}
+{"call": 11323, "smiles": "CNC=O", "score": -2.2790350914001465, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.811, "qed": 0.3999, "sa": 3.1943}
+{"call": 11324, "smiles": "CNC=O", "score": -2.279035806655884, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.812, "qed": 0.3999, "sa": 3.1943}
+{"call": 11325, "smiles": "CNC=O", "score": -2.279036521911621, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.812, "qed": 0.3999, "sa": 3.1943}
+{"call": 11326, "smiles": "CNC", "score": -2.3700368404388428, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.813, "qed": 0.3987, "sa": 2.2161}
+{"call": 11327, "smiles": "O=CNc1cc[nH]n1", "score": -2.0569381713867188, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.813, "qed": 0.5266, "sa": 3.8777}
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+{"call": 11329, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.815, "qed": 0.4426, "sa": 1.0}
+{"call": 11330, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.815, "qed": 0.3598, "sa": 7.3284}
+{"call": 11331, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.816, "qed": 0.3598, "sa": 7.3284}
+{"call": 11332, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.36945343017578125, "elapsed_sec": 1291.816, "qed": 0.3598, "sa": 7.3284}
+{"call": 11333, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(N)=O)CC1", "score": -1.4203524589538574, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.859, "qed": 0.6414, "sa": 4.7788}
+{"call": 11334, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCNCC1", "score": -1.7588213682174683, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.861, "qed": 0.5873, "sa": 5.0741}
+{"call": 11335, "smiles": "NC(=O)N1CC[NH2+]CC1", "score": -1.9670671224594116, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.862, "qed": 0.3891, "sa": 4.6583}
+{"call": 11336, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCNCC1", "score": -1.762422800064087, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.862, "qed": 0.5873, "sa": 5.0741}
+{"call": 11337, "smiles": "NC(=O)N1CC[NH2+]CC1", "score": -1.9622886180877686, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.863, "qed": 0.3891, "sa": 4.6583}
+{"call": 11338, "smiles": "O=C(NC1CCCCC1)c1ccccc1", "score": -1.8248258829116821, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.864, "qed": 0.7864, "sa": 1.3925}
+{"call": 11339, "smiles": "CN(C)C=O", "score": -2.2059836387634277, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.865, "qed": 0.3903, "sa": 2.6636}
+{"call": 11340, "smiles": "CN(C)C=O", "score": -2.205984592437744, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.866, "qed": 0.3903, "sa": 2.6636}
+{"call": 11341, "smiles": "CN(C)C=O", "score": -2.235736608505249, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.866, "qed": 0.3903, "sa": 2.6636}
+{"call": 11342, "smiles": "CN(C)C=O", "score": -2.2059872150421143, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.867, "qed": 0.3903, "sa": 2.6636}
+{"call": 11343, "smiles": "O=CNc1cc[nH]n1", "score": -2.099151372909546, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.867, "qed": 0.5266, "sa": 3.8777}
+{"call": 11344, "smiles": "O=CNc1cc[nH]n1", "score": -2.057027578353882, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.868, "qed": 0.5266, "sa": 3.8777}
+{"call": 11345, "smiles": "Cc1ccccc1", "score": -2.1263458728790283, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.869, "qed": 0.4588, "sa": 1.0}
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+{"call": 11347, "smiles": "C[C@H]1C[NH2+]CCN1Cc1ccccc1", "score": -1.7887463569641113, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.87, "qed": 0.7195, "sa": 3.6323}
+{"call": 11348, "smiles": "Cc1ccccc1", "score": -2.1263439655303955, "best_so_far": -0.36945343017578125, "elapsed_sec": 1292.871, "qed": 0.4588, "sa": 1.0}
+{"call": 11349, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0146520137786865, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.526, "qed": 0.8605, "sa": 3.9783}
+{"call": 11350, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9286379814147949, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.528, "qed": 0.8605, "sa": 3.9783}
+{"call": 11351, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9297162294387817, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.53, "qed": 0.8556, "sa": 3.9729}
+{"call": 11352, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.912082314491272, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.531, "qed": 0.8605, "sa": 3.9783}
+{"call": 11353, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.8901563286781311, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.533, "qed": 0.8556, "sa": 3.9729}
+{"call": 11354, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9015880227088928, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.534, "qed": 0.834, "sa": 2.5485}
+{"call": 11355, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)C1CCS(=O)(=O)C1", "score": -1.397625207901001, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.536, "qed": 0.8393, "sa": 2.6547}
+{"call": 11356, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)[C@H]1CCS(=O)(=O)C1", "score": -1.417503833770752, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.537, "qed": 0.8393, "sa": 2.6547}
+{"call": 11357, "smiles": "Cc1ccc(CN(C)C(=O)[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5514883995056152, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.538, "qed": 0.841, "sa": 2.5645}
+{"call": 11358, "smiles": "Cc1ccc(CN(C)C(=O)[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.5514386892318726, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.539, "qed": 0.841, "sa": 2.5645}
+{"call": 11359, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9996341466903687, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.54, "qed": 0.8082, "sa": 2.1779}
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+{"call": 11361, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.291517734527588, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.543, "qed": 0.9112, "sa": 3.7289}
+{"call": 11362, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.273808240890503, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.544, "qed": 0.8812, "sa": 3.7869}
+{"call": 11363, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.4616191387176514, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.546, "qed": 0.9092, "sa": 3.7136}
+{"call": 11364, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2736657857894897, "best_so_far": -0.36945343017578125, "elapsed_sec": 1294.547, "qed": 0.8812, "sa": 3.7869}
+{"call": 11365, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9893637299537659, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.363, "qed": 0.8605, "sa": 3.9783}
+{"call": 11366, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9803342819213867, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.365, "qed": 0.8605, "sa": 3.9783}
+{"call": 11367, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9329284429550171, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.366, "qed": 0.8556, "sa": 3.9729}
+{"call": 11368, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.064108967781067, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.368, "qed": 0.8605, "sa": 3.9783}
+{"call": 11369, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9838762879371643, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.369, "qed": 0.8556, "sa": 3.9729}
+{"call": 11370, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9225682616233826, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.371, "qed": 0.834, "sa": 2.5485}
+{"call": 11371, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)C1CCS(=O)(=O)C1", "score": -1.4904483556747437, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.372, "qed": 0.8393, "sa": 2.6547}
+{"call": 11372, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)[C@H]1CCS(=O)(=O)C1", "score": -1.4080389738082886, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.373, "qed": 0.8393, "sa": 2.6547}
+{"call": 11373, "smiles": "Cc1ccc(CN(C)C(=O)[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5534436702728271, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.374, "qed": 0.841, "sa": 2.5645}
+{"call": 11374, "smiles": "Cc1ccc(CN(C)C(=O)[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.5985441207885742, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.375, "qed": 0.841, "sa": 2.5645}
+{"call": 11375, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9701135158538818, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.377, "qed": 0.8082, "sa": 2.1779}
+{"call": 11376, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9996393322944641, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.378, "qed": 0.8082, "sa": 2.1779}
+{"call": 11377, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2826892137527466, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.379, "qed": 0.9112, "sa": 3.7289}
+{"call": 11378, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.270076036453247, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.38, "qed": 0.8812, "sa": 3.7869}
+{"call": 11379, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.466562271118164, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.382, "qed": 0.9092, "sa": 3.7136}
+{"call": 11380, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2606923580169678, "best_so_far": -0.36945343017578125, "elapsed_sec": 1296.383, "qed": 0.8812, "sa": 3.7869}
+{"call": 11381, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9922358989715576, "best_so_far": -0.36945343017578125, "elapsed_sec": 1298.154, "qed": 0.8605, "sa": 3.9783}
+{"call": 11382, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9296373724937439, "best_so_far": -0.36945343017578125, "elapsed_sec": 1298.156, "qed": 0.8605, "sa": 3.9783}
+{"call": 11383, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.8659297823905945, "best_so_far": -0.36945343017578125, "elapsed_sec": 1298.157, "qed": 0.8556, "sa": 3.9729}
+{"call": 11384, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9738585948944092, "best_so_far": -0.36945343017578125, "elapsed_sec": 1298.158, "qed": 0.8605, "sa": 3.9783}
+{"call": 11385, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.8571156859397888, "best_so_far": -0.36945343017578125, "elapsed_sec": 1298.16, "qed": 0.8556, "sa": 3.9729}
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+{"call": 11564, "smiles": "CC1CCN(C)C1Cc1ccccc1", "score": -1.7452808618545532, "best_so_far": -0.19257806241512299, "elapsed_sec": 1312.441, "qed": 0.6909, "sa": 2.8031}
+{"call": 11565, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.19257806241512299, "elapsed_sec": 1312.442, "qed": 0.4426, "sa": 1.0}
+{"call": 11566, "smiles": "NC(=O)c1cccc(N2CCOCC2)c1", "score": -1.7238569259643555, "best_so_far": -0.19257806241512299, "elapsed_sec": 1312.443, "qed": 0.7715, "sa": 1.7444}
+{"call": 11567, "smiles": "C=O", "score": -2.417513847351074, "best_so_far": -0.19257806241512299, "elapsed_sec": 1312.444, "qed": 0.3606, "sa": 4.0436}
+{"call": 11568, "smiles": "O=CN1CCC(Cc2ccccc2)CC1", "score": -1.7892719507217407, "best_so_far": -0.19257806241512299, "elapsed_sec": 1312.444, "qed": 0.6888, "sa": 2.0649}
+{"call": 11569, "smiles": "Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)C2)no1", "score": -1.2158650159835815, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.952, "qed": 0.8746, "sa": 2.5674}
+{"call": 11570, "smiles": "O=C(c1ccc(O)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0771268606185913, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.954, "qed": 0.8968, "sa": 3.1639}
+{"call": 11571, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4894554913043976, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.955, "qed": 0.7864, "sa": 1.9214}
+{"call": 11572, "smiles": "[NH3+]c1ccc(CC(=O)NC[C@@H]2C[C@H]3CCCC[C@H]3O2)cc1", "score": -1.515130877494812, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.957, "qed": 0.8833, "sa": 3.914}
+{"call": 11573, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.0942490100860596, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.958, "qed": 0.9035, "sa": 1.6993}
+{"call": 11574, "smiles": "Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -0.8998798727989197, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.959, "qed": 0.8457, "sa": 2.2986}
+{"call": 11575, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "score": -1.3108521699905396, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.961, "qed": 0.8948, "sa": 2.9512}
+{"call": 11576, "smiles": "C[NH+]1CCN(C(=O)COc2cccc(N3CCOCC3)c2)CC1", "score": -1.5226140022277832, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.962, "qed": 0.7937, "sa": 3.1006}
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+{"call": 11578, "smiles": "Cc1ccc(OCc2noc(-c3cc(C)ccc3Br)n2)cc1", "score": -0.9299437403678894, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.965, "qed": 0.6778, "sa": 2.0728}
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+{"call": 11580, "smiles": "Cc1ccc(CN2CCNC(C)C2Cc2ccccc2)cc1", "score": -1.4185523986816406, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.967, "qed": 0.9295, "sa": 2.8801}
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+{"call": 11582, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2CCOCC2)c1", "score": -0.8986053466796875, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.97, "qed": 0.906, "sa": 1.8107}
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+{"call": 11584, "smiles": "O=C(c1cccc(F)c1)N1CCC(C(O)c2ccccc2)CC1", "score": -1.1326062679290771, "best_so_far": -0.19257806241512299, "elapsed_sec": 1313.972, "qed": 0.9431, "sa": 2.3361}
+{"call": 11585, "smiles": "Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)C2)no1", "score": -1.2191792726516724, "best_so_far": -0.19257806241512299, "elapsed_sec": 1315.476, "qed": 0.8746, "sa": 2.5674}
+{"call": 11586, "smiles": "O=C(c1ccc(O)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1956158876419067, "best_so_far": -0.19257806241512299, "elapsed_sec": 1315.479, "qed": 0.8968, "sa": 3.1639}
+{"call": 11587, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4332984685897827, "best_so_far": -0.19257806241512299, "elapsed_sec": 1315.48, "qed": 0.7864, "sa": 1.9214}
+{"call": 11588, "smiles": "[NH3+]c1ccc(CC(=O)NC[C@@H]2C[C@H]3CCCC[C@H]3O2)cc1", "score": -1.5162556171417236, "best_so_far": -0.19257806241512299, "elapsed_sec": 1315.482, "qed": 0.8833, "sa": 3.914}
+{"call": 11589, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9879201054573059, "best_so_far": -0.19257806241512299, "elapsed_sec": 1315.483, "qed": 0.9035, "sa": 1.6993}
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+{"call": 11601, "smiles": "Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)C2)no1", "score": -1.2155945301055908, "best_so_far": -0.19257806241512299, "elapsed_sec": 1317.004, "qed": 0.8746, "sa": 2.5674}
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+{"call": 11634, "smiles": "Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)C2)no1", "score": -1.2139705419540405, "best_so_far": -0.19257806241512299, "elapsed_sec": 1320.07, "qed": 0.8746, "sa": 2.5674}
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+{"call": 11819, "smiles": "C[C@@H]1CN(C(=O)NC[C@@H]2CC23CCCCCC3)C[C@H](C)O1", "score": -1.5541250705718994, "best_so_far": -0.19257806241512299, "elapsed_sec": 1335.74, "qed": 0.8497, "sa": 4.0289}
+{"call": 11820, "smiles": "C[C@@H]1CN(C(=O)NC[C@@H]2CC23CCCCCC3)C[C@H](C)O1", "score": -1.4874502420425415, "best_so_far": -0.19257806241512299, "elapsed_sec": 1335.741, "qed": 0.8497, "sa": 4.0289}
+{"call": 11821, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971379041671753, "best_so_far": -0.19257806241512299, "elapsed_sec": 1335.743, "qed": 0.9429, "sa": 2.0863}
+{"call": 11822, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1756621599197388, "best_so_far": -0.19257806241512299, "elapsed_sec": 1335.744, "qed": 0.9401, "sa": 1.9895}
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+{"call": 11824, "smiles": "O=C(c1ccccc1)[C@H]1CCN(C(=O)c2ccc(Br)cc2)C1", "score": -1.0774065256118774, "best_so_far": -0.19257806241512299, "elapsed_sec": 1335.747, "qed": 0.7832, "sa": 2.1611}
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+{"call": 11832, "smiles": "C[C@@H]1CN(C(=O)NC[C@@H]2CC23CCCCCC3)C[C@H](C)O1", "score": -1.4856966733932495, "best_so_far": -0.19257806241512299, "elapsed_sec": 1337.43, "qed": 0.8497, "sa": 4.0289}
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+{"call": 23583, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)C1", "score": -1.2520103454589844, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.349, "qed": 0.8138, "sa": 2.7358}
+{"call": 23584, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)C1", "score": -1.3570526838302612, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.35, "qed": 0.8138, "sa": 2.7358}
+{"call": 23585, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.2705352306365967, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.351, "qed": 0.909, "sa": 3.1164}
+{"call": 23586, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1O", "score": -1.4945091009140015, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.353, "qed": 0.7383, "sa": 3.1867}
+{"call": 23587, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1F", "score": -1.227005124092102, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.354, "qed": 0.9059, "sa": 3.0946}
+{"call": 23588, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.299534797668457, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.355, "qed": 0.8762, "sa": 3.1789}
+{"call": 23589, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124977111816406, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.357, "qed": 0.9454, "sa": 2.2274}
+{"call": 23590, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125205993652344, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.358, "qed": 0.9454, "sa": 2.2274}
+{"call": 23591, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.046484351158142, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.359, "qed": 0.9162, "sa": 2.3019}
+{"call": 23592, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1059715747833252, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.361, "qed": 0.9454, "sa": 2.2486}
+{"call": 23593, "smiles": "O=C(O)c1ccc(CSCc2ccccc2)cc1", "score": -1.6382455825805664, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.362, "qed": 0.8855, "sa": 1.5873}
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+{"call": 23595, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6732664108276367, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.365, "qed": 0.8457, "sa": 1.4173}
+{"call": 23596, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908185482025146, "best_so_far": 0.006140158511698246, "elapsed_sec": 2810.366, "qed": 0.8759, "sa": 1.45}
+{"call": 23597, "smiles": "C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc(F)c2)C1", "score": -1.369272232055664, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.109, "qed": 0.8164, "sa": 2.6805}
+{"call": 23598, "smiles": "C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)C1", "score": -1.2760580778121948, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.112, "qed": 0.8138, "sa": 2.7358}
+{"call": 23599, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)C1", "score": -1.1773157119750977, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.114, "qed": 0.8138, "sa": 2.7358}
+{"call": 23600, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)C1", "score": -1.2652685642242432, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.115, "qed": 0.8138, "sa": 2.7358}
+{"call": 23601, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.1363710165023804, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.117, "qed": 0.909, "sa": 3.1164}
+{"call": 23602, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1O", "score": -1.4992493391036987, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.118, "qed": 0.7383, "sa": 3.1867}
+{"call": 23603, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1F", "score": -1.2379403114318848, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.119, "qed": 0.9059, "sa": 3.0946}
+{"call": 23604, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.2573249340057373, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.121, "qed": 0.8762, "sa": 3.1789}
+{"call": 23605, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124987840652466, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.122, "qed": 0.9454, "sa": 2.2274}
+{"call": 23606, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124966382980347, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.123, "qed": 0.9454, "sa": 2.2274}
+{"call": 23607, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464829206466675, "best_so_far": 0.006140158511698246, "elapsed_sec": 2812.125, "qed": 0.9162, "sa": 2.3019}
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+{"call": 23621, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125011682510376, "best_so_far": 0.006140158511698246, "elapsed_sec": 2814.091, "qed": 0.9454, "sa": 2.2274}
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+{"call": 28426, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)CCCO1", "score": -1.3912850618362427, "best_so_far": 0.006140158511698246, "elapsed_sec": 3322.723, "qed": 0.9066, "sa": 3.0848}
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+{"call": 28492, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -0.9929739236831665, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.749, "qed": 0.8265, "sa": 2.6153}
+{"call": 28493, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3448784351348877, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.751, "qed": 0.8716, "sa": 2.3406}
+{"call": 28494, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3354119062423706, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.753, "qed": 0.8716, "sa": 2.3406}
+{"call": 28495, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)CC2)cc1", "score": -1.3791090250015259, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.754, "qed": 0.8184, "sa": 2.0681}
+{"call": 28496, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.177599310874939, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.756, "qed": 0.6565, "sa": 2.2485}
+{"call": 28497, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.2445073127746582, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.757, "qed": 0.7907, "sa": 2.0827}
+{"call": 28498, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8377717137336731, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.759, "qed": 0.8976, "sa": 3.2942}
+{"call": 28499, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.005711078643799, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.761, "qed": 0.4196, "sa": 5.0587}
+{"call": 28500, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1166229248046875, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.762, "qed": 0.8214, "sa": 1.5088}
+{"call": 28501, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.497799277305603, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.763, "qed": 0.9393, "sa": 1.6366}
+{"call": 28502, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3411468267440796, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.765, "qed": 0.9367, "sa": 1.6519}
+{"call": 28503, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.38719236850738525, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.766, "qed": 0.7128, "sa": 2.0795}
+{"call": 28504, "smiles": "O=C(c1cccc2ncc(Cl)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.20785437524318695, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.767, "qed": 0.6935, "sa": 2.1639}
+{"call": 28505, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.54543536901474, "best_so_far": 0.006140158511698246, "elapsed_sec": 3330.769, "qed": 0.7149, "sa": 2.0617}
+{"call": 28506, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265183687210083, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.485, "qed": 0.7998, "sa": 2.1958}
+{"call": 28507, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccncc1F", "score": -0.9612141251564026, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.487, "qed": 0.9463, "sa": 3.0199}
+{"call": 28508, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -0.9894835948944092, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.489, "qed": 0.8265, "sa": 2.6153}
+{"call": 28509, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3152083158493042, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.49, "qed": 0.8716, "sa": 2.3406}
+{"call": 28510, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3487920761108398, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.492, "qed": 0.8716, "sa": 2.3406}
+{"call": 28511, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)CC2)cc1", "score": -1.39082670211792, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.493, "qed": 0.8184, "sa": 2.0681}
+{"call": 28512, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.3135820627212524, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.494, "qed": 0.6565, "sa": 2.2485}
+{"call": 28513, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.2243833541870117, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.496, "qed": 0.7907, "sa": 2.0827}
+{"call": 28514, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8786302208900452, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.497, "qed": 0.8976, "sa": 3.2942}
+{"call": 28515, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.015742063522339, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.499, "qed": 0.4196, "sa": 5.0587}
+{"call": 28516, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2537810802459717, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.499, "qed": 0.8214, "sa": 1.5088}
+{"call": 28517, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4981406927108765, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.501, "qed": 0.9393, "sa": 1.6366}
+{"call": 28518, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4862957000732422, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.502, "qed": 0.9367, "sa": 1.6519}
+{"call": 28519, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.37339621782302856, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.503, "qed": 0.7128, "sa": 2.0795}
+{"call": 28520, "smiles": "O=C(c1cccc2ncc(Cl)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2124490737915039, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.505, "qed": 0.6935, "sa": 2.1639}
+{"call": 28521, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.5249752998352051, "best_so_far": 0.006140158511698246, "elapsed_sec": 3332.506, "qed": 0.7149, "sa": 2.0617}
+{"call": 28522, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265121698379517, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.268, "qed": 0.7998, "sa": 2.1958}
+{"call": 28523, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccncc1F", "score": -0.9612333178520203, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.27, "qed": 0.9463, "sa": 3.0199}
+{"call": 28524, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -1.0001988410949707, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.272, "qed": 0.8265, "sa": 2.6153}
+{"call": 28525, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.331842303276062, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.273, "qed": 0.8716, "sa": 2.3406}
+{"call": 28526, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.326413869857788, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.275, "qed": 0.8716, "sa": 2.3406}
+{"call": 28527, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)CC2)cc1", "score": -1.390679955482483, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.276, "qed": 0.8184, "sa": 2.0681}
+{"call": 28528, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.1694328784942627, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.277, "qed": 0.6565, "sa": 2.2485}
+{"call": 28529, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.1921653747558594, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.279, "qed": 0.7907, "sa": 2.0827}
+{"call": 28530, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8358251452445984, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.28, "qed": 0.8976, "sa": 3.2942}
+{"call": 28531, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0152978897094727, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.282, "qed": 0.4196, "sa": 5.0587}
+{"call": 28532, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1183218955993652, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.282, "qed": 0.8214, "sa": 1.5088}
+{"call": 28533, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4999454021453857, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.284, "qed": 0.9393, "sa": 1.6366}
+{"call": 28534, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3367621898651123, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.285, "qed": 0.9367, "sa": 1.6519}
+{"call": 28535, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.4681984484195709, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.286, "qed": 0.7128, "sa": 2.0795}
+{"call": 28536, "smiles": "O=C(c1cccc2ncc(Cl)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.30817940831184387, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.288, "qed": 0.6935, "sa": 2.1639}
+{"call": 28537, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.5461546778678894, "best_so_far": 0.006140158511698246, "elapsed_sec": 3334.289, "qed": 0.7149, "sa": 2.0617}
+{"call": 28538, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265268325805664, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.076, "qed": 0.7998, "sa": 2.1958}
+{"call": 28539, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccncc1F", "score": -1.064805030822754, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.079, "qed": 0.9463, "sa": 3.0199}
+{"call": 28540, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -0.9891089797019958, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.08, "qed": 0.8265, "sa": 2.6153}
+{"call": 28541, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3228777647018433, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.082, "qed": 0.8716, "sa": 2.3406}
+{"call": 28542, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.485872745513916, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.083, "qed": 0.8716, "sa": 2.3406}
+{"call": 28543, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)CC2)cc1", "score": -1.3790634870529175, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.084, "qed": 0.8184, "sa": 2.0681}
+{"call": 28544, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.1914464235305786, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.086, "qed": 0.6565, "sa": 2.2485}
+{"call": 28545, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.2342385053634644, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.087, "qed": 0.7907, "sa": 2.0827}
+{"call": 28546, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8547455072402954, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.089, "qed": 0.8976, "sa": 3.2942}
+{"call": 28547, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0152969360351562, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.09, "qed": 0.4196, "sa": 5.0587}
+{"call": 28548, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1304271221160889, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.091, "qed": 0.8214, "sa": 1.5088}
+{"call": 28549, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4999135732650757, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.092, "qed": 0.9393, "sa": 1.6366}
+{"call": 28550, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3431273698806763, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.093, "qed": 0.9367, "sa": 1.6519}
+{"call": 28551, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.38720646500587463, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.094, "qed": 0.7128, "sa": 2.0795}
+{"call": 28552, "smiles": "O=C(c1cccc2ncc(Cl)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.31072309613227844, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.096, "qed": 0.6935, "sa": 2.1639}
+{"call": 28553, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.4523599445819855, "best_so_far": 0.006140158511698246, "elapsed_sec": 3336.097, "qed": 0.7149, "sa": 2.0617}
+{"call": 28554, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236845254898071, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.981, "qed": 0.7998, "sa": 2.1958}
+{"call": 28555, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccncc1F", "score": -0.9587053656578064, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.984, "qed": 0.9463, "sa": 3.0199}
+{"call": 28556, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -1.108758807182312, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.986, "qed": 0.8265, "sa": 2.6153}
+{"call": 28557, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.3256878852844238, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.987, "qed": 0.8716, "sa": 2.3406}
+{"call": 28558, "smiles": "Cc1ccc(C(=O)N2CCCC(Oc3ccccc3)CC2)cn1", "score": -1.312477707862854, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.989, "qed": 0.8716, "sa": 2.3406}
+{"call": 28559, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)CC2)cc1", "score": -1.3784360885620117, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.99, "qed": 0.8184, "sa": 2.0681}
+{"call": 28560, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.1172633171081543, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.992, "qed": 0.6565, "sa": 2.2485}
+{"call": 28561, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.2492072582244873, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.993, "qed": 0.7907, "sa": 2.0827}
+{"call": 28562, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8299539685249329, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.994, "qed": 0.8976, "sa": 3.2942}
+{"call": 28563, "smiles": "O=CNCC1C[NH+](Cc2ccc(F)cc2)C1", "score": -1.7151572704315186, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.996, "qed": 0.6535, "sa": 3.7167}
+{"call": 28564, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2419986724853516, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.997, "qed": 0.8214, "sa": 1.5088}
+{"call": 28565, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.5442469120025635, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.998, "qed": 0.9393, "sa": 1.6366}
+{"call": 28566, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3358598947525024, "best_so_far": 0.006140158511698246, "elapsed_sec": 3337.999, "qed": 0.9367, "sa": 1.6519}
+{"call": 28567, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.38719984889030457, "best_so_far": 0.006140158511698246, "elapsed_sec": 3338.001, "qed": 0.7128, "sa": 2.0795}
+{"call": 28568, "smiles": "O=C(c1cccc2ncc(Cl)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3036198318004608, "best_so_far": 0.006140158511698246, "elapsed_sec": 3338.002, "qed": 0.6935, "sa": 2.1639}
+{"call": 28569, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.4516599774360657, "best_so_far": 0.006140158511698246, "elapsed_sec": 3338.004, "qed": 0.7149, "sa": 2.0617}
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+{"call": 31558, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0199137926101685, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.196, "qed": 0.9039, "sa": 4.0665}
+{"call": 31559, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.104353904724121, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.198, "qed": 0.8565, "sa": 4.1053}
+{"call": 31560, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9236739277839661, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.199, "qed": 0.7852, "sa": 4.6454}
+{"call": 31561, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.121703028678894, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.201, "qed": 0.9039, "sa": 4.0665}
+{"call": 31562, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.548675775527954, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.202, "qed": 0.7875, "sa": 4.9998}
+{"call": 31563, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.437637209892273, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.203, "qed": 0.7875, "sa": 4.9998}
+{"call": 31564, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1CCC2(CCC2)C1", "score": -1.4030817747116089, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.205, "qed": 0.8147, "sa": 5.2665}
+{"call": 31565, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4252082109451294, "best_so_far": 0.006140158511698246, "elapsed_sec": 3659.206, "qed": 0.7875, "sa": 4.9998}
+{"call": 31566, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.2778327465057373, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.518, "qed": 0.8687, "sa": 1.618}
+{"call": 31567, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0819728374481201, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.52, "qed": 0.8693, "sa": 1.6382}
+{"call": 31568, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0980149507522583, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.522, "qed": 0.916, "sa": 3.039}
+{"call": 31569, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1994215250015259, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.524, "qed": 0.9477, "sa": 1.7076}
+{"call": 31570, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1784193515777588, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.525, "qed": 0.9478, "sa": 2.2202}
+{"call": 31571, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.192352533340454, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.527, "qed": 0.8676, "sa": 2.1509}
+{"call": 31572, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1999011039733887, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.528, "qed": 0.8676, "sa": 2.1509}
+{"call": 31573, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4842201471328735, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.53, "qed": 0.8666, "sa": 1.5965}
+{"call": 31574, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0837881565093994, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.532, "qed": 0.9039, "sa": 4.0665}
+{"call": 31575, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1141343116760254, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.533, "qed": 0.8565, "sa": 4.1053}
+{"call": 31576, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9178832769393921, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.535, "qed": 0.7852, "sa": 4.6454}
+{"call": 31577, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0087521076202393, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.536, "qed": 0.9039, "sa": 4.0665}
+{"call": 31578, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4173314571380615, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.538, "qed": 0.7875, "sa": 4.9998}
+{"call": 31579, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4292539358139038, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.539, "qed": 0.7875, "sa": 4.9998}
+{"call": 31580, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1CCC2(CCC2)C1", "score": -1.4029303789138794, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.541, "qed": 0.8147, "sa": 5.2665}
+{"call": 31581, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4149259328842163, "best_so_far": 0.006140158511698246, "elapsed_sec": 3661.542, "qed": 0.7875, "sa": 4.9998}
+{"call": 31582, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1629105806350708, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.736, "qed": 0.8687, "sa": 1.618}
+{"call": 31583, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.074400544166565, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.738, "qed": 0.8693, "sa": 1.6382}
+{"call": 31584, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2175915241241455, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.739, "qed": 0.916, "sa": 3.039}
+{"call": 31585, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2035897970199585, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.741, "qed": 0.9477, "sa": 1.7076}
+{"call": 31586, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.184066653251648, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.742, "qed": 0.9478, "sa": 2.2202}
+{"call": 31587, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0804303884506226, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.744, "qed": 0.8676, "sa": 2.1509}
+{"call": 31588, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.08049738407135, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.745, "qed": 0.8676, "sa": 2.1509}
+{"call": 31589, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3322609663009644, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.746, "qed": 0.8666, "sa": 1.5965}
+{"call": 31590, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0070712566375732, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.748, "qed": 0.9039, "sa": 4.0665}
+{"call": 31591, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1229208707809448, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.749, "qed": 0.8565, "sa": 4.1053}
+{"call": 31592, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9417573809623718, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.751, "qed": 0.7852, "sa": 4.6454}
+{"call": 31593, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.016965627670288, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.752, "qed": 0.9039, "sa": 4.0665}
+{"call": 31594, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4174144268035889, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.753, "qed": 0.7875, "sa": 4.9998}
+{"call": 31595, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.395990014076233, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.755, "qed": 0.7875, "sa": 4.9998}
+{"call": 31596, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1CCC2(CCC2)C1", "score": -1.5383623838424683, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.756, "qed": 0.8147, "sa": 5.2665}
+{"call": 31597, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4113068580627441, "best_so_far": 0.006140158511698246, "elapsed_sec": 3663.757, "qed": 0.7875, "sa": 4.9998}
+{"call": 31598, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1600053310394287, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.187, "qed": 0.8687, "sa": 1.618}
+{"call": 31599, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833895206451416, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.189, "qed": 0.8693, "sa": 1.6382}
+{"call": 31600, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.093640923500061, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.191, "qed": 0.916, "sa": 3.039}
+{"call": 31601, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1962409019470215, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.193, "qed": 0.9477, "sa": 1.7076}
+{"call": 31602, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1839979887008667, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.195, "qed": 0.9478, "sa": 2.2202}
+{"call": 31603, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.083861231803894, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.196, "qed": 0.8676, "sa": 2.1509}
+{"call": 31604, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.064088225364685, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.198, "qed": 0.8676, "sa": 2.1509}
+{"call": 31605, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4849400520324707, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.199, "qed": 0.8666, "sa": 1.5965}
+{"call": 31606, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0169740915298462, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.201, "qed": 0.9039, "sa": 4.0665}
+{"call": 31607, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0967817306518555, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.203, "qed": 0.8565, "sa": 4.1053}
+{"call": 31608, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9171363711357117, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.204, "qed": 0.7852, "sa": 4.6454}
+{"call": 31609, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0237008333206177, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.206, "qed": 0.9039, "sa": 4.0665}
+{"call": 31610, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.535287618637085, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.207, "qed": 0.7875, "sa": 4.9998}
+{"call": 31611, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4361053705215454, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.209, "qed": 0.7875, "sa": 4.9998}
+{"call": 31612, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1CCC2(CCC2)C1", "score": -1.3948792219161987, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.21, "qed": 0.8147, "sa": 5.2665}
+{"call": 31613, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4359036684036255, "best_so_far": 0.006140158511698246, "elapsed_sec": 3666.212, "qed": 0.7875, "sa": 4.9998}
+{"call": 31614, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1562814712524414, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.624, "qed": 0.8687, "sa": 1.618}
+{"call": 31615, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.081425428390503, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.626, "qed": 0.8693, "sa": 1.6382}
+{"call": 31616, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1084662675857544, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.627, "qed": 0.916, "sa": 3.039}
+{"call": 31617, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1989392042160034, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.629, "qed": 0.9477, "sa": 1.7076}
+{"call": 31618, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1839845180511475, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.63, "qed": 0.9478, "sa": 2.2202}
+{"call": 31619, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.075679063796997, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.632, "qed": 0.8676, "sa": 2.1509}
+{"call": 31620, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0753909349441528, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.633, "qed": 0.8676, "sa": 2.1509}
+{"call": 31621, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3351801633834839, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.635, "qed": 0.8666, "sa": 1.5965}
+{"call": 31622, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.024729609489441, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.636, "qed": 0.9039, "sa": 4.0665}
+{"call": 31623, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1986017227172852, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.637, "qed": 0.8565, "sa": 4.1053}
+{"call": 31624, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0458937883377075, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.639, "qed": 0.7852, "sa": 4.6454}
+{"call": 31625, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0967458486557007, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.64, "qed": 0.9039, "sa": 4.0665}
+{"call": 31626, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4217900037765503, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.642, "qed": 0.7875, "sa": 4.9998}
+{"call": 31627, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.4105515480041504, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.643, "qed": 0.7875, "sa": 4.9998}
+{"call": 31628, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)[C@@H]1CCC2(CCC2)C1", "score": -1.413646936416626, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.645, "qed": 0.8147, "sa": 5.2665}
+{"call": 31629, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)N1CCC2(CCC2)C1", "score": -1.415004014968872, "best_so_far": 0.006140158511698246, "elapsed_sec": 3668.646, "qed": 0.7875, "sa": 4.9998}
+{"call": 31630, "smiles": "c1ccoc1", "score": -2.2556405067443848, "best_so_far": 0.006140158511698246, "elapsed_sec": 3671.178, "qed": 0.446, "sa": 3.41}
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+{"call": 34964, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.5478531122207642, "best_so_far": 0.006140158511698246, "elapsed_sec": 4008.524, "qed": 0.7949, "sa": 3.2639}
+{"call": 34965, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1F", "score": -1.27219557762146, "best_so_far": 0.006140158511698246, "elapsed_sec": 4008.525, "qed": 0.8936, "sa": 3.7375}
+{"call": 34966, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.1643823385238647, "best_so_far": 0.006140158511698246, "elapsed_sec": 4008.526, "qed": 0.8877, "sa": 3.7312}
+{"call": 34967, "smiles": "C1=CC=C1", "score": -2.3096015453338623, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.335, "qed": 0.387, "sa": 1.9921}
+{"call": 34968, "smiles": "C1=CC=C1", "score": -2.3096015453338623, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.337, "qed": 0.387, "sa": 1.9921}
+{"call": 34969, "smiles": "C1=CC=C1", "score": -2.3096015453338623, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.337, "qed": 0.387, "sa": 1.9921}
+{"call": 34970, "smiles": "C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1", "score": -1.6216357946395874, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.338, "qed": 0.6799, "sa": 3.3191}
+{"call": 34971, "smiles": "C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1", "score": -1.6216354370117188, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.339, "qed": 0.6799, "sa": 3.3191}
+{"call": 34972, "smiles": "C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1", "score": -1.6262915134429932, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.34, "qed": 0.6799, "sa": 3.3191}
+{"call": 34973, "smiles": "C[NH+]1CCN(c2ccc(NC=O)cc2)CC1", "score": -1.6899349689483643, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.341, "qed": 0.6795, "sa": 3.5731}
+{"call": 34974, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1", "score": -1.2094244956970215, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.342, "qed": 0.8988, "sa": 2.7675}
+{"call": 34975, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)cc1", "score": -1.3273580074310303, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.344, "qed": 0.9031, "sa": 2.7473}
+{"call": 34976, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1", "score": -0.9842734336853027, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.345, "qed": 0.902, "sa": 2.7621}
+{"call": 34977, "smiles": "Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -1.0254918336868286, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.347, "qed": 0.7874, "sa": 1.9138}
+{"call": 34978, "smiles": "Fc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -0.891179621219635, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.348, "qed": 0.7503, "sa": 1.9382}
+{"call": 34979, "smiles": "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)c1", "score": -0.9438388347625732, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.349, "qed": 0.7733, "sa": 1.7933}
+{"call": 34980, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.5438165664672852, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.35, "qed": 0.7949, "sa": 3.2639}
+{"call": 34981, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1F", "score": -1.2747348546981812, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.351, "qed": 0.8936, "sa": 3.7375}
+{"call": 34982, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.1632575988769531, "best_so_far": 0.006140158511698246, "elapsed_sec": 4010.353, "qed": 0.8877, "sa": 3.7312}
+{"call": 34983, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.379, "qed": 0.4426, "sa": 1.0}
+{"call": 34984, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.38, "qed": 0.4426, "sa": 1.0}
+{"call": 34985, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.381, "qed": 0.4426, "sa": 1.0}
+{"call": 34986, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8111453652381897, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.382, "qed": 0.9002, "sa": 2.8547}
+{"call": 34987, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1", "score": -0.9494023323059082, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.384, "qed": 0.9046, "sa": 2.8162}
+{"call": 34988, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.065161943435669, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.385, "qed": 0.7451, "sa": 2.9239}
+{"call": 34989, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(O)cc3Cl)cc2)CC1", "score": -0.8034632205963135, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.387, "qed": 0.7915, "sa": 2.9758}
+{"call": 34990, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3N)cc2)CC1", "score": -0.7793417572975159, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.388, "qed": 0.7363, "sa": 2.9896}
+{"call": 34991, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "score": -0.8786472082138062, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.389, "qed": 0.9002, "sa": 2.8738}
+{"call": 34992, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8873001337051392, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.391, "qed": 0.8956, "sa": 2.8464}
+{"call": 34993, "smiles": "Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -0.9507163166999817, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.392, "qed": 0.7874, "sa": 1.9138}
+{"call": 34994, "smiles": "Fc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -0.8886869549751282, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.394, "qed": 0.7503, "sa": 1.9382}
+{"call": 34995, "smiles": "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)c1", "score": -0.8421913981437683, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.395, "qed": 0.7733, "sa": 1.7933}
+{"call": 34996, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.5443053245544434, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.397, "qed": 0.7949, "sa": 3.2639}
+{"call": 34997, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1F", "score": -1.2353922128677368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.398, "qed": 0.8936, "sa": 3.7375}
+{"call": 34998, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.1700650453567505, "best_so_far": 0.006140158511698246, "elapsed_sec": 4012.4, "qed": 0.8877, "sa": 3.7312}
+{"call": 34999, "smiles": "NC(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.6895885467529297, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.153, "qed": 0.7879, "sa": 2.3005}
+{"call": 35000, "smiles": "NC(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.7375038862228394, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.155, "qed": 0.7879, "sa": 2.3005}
+{"call": 35001, "smiles": "NC(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.6895875930786133, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.157, "qed": 0.7879, "sa": 2.3005}
+{"call": 35002, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8025610446929932, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.158, "qed": 0.9002, "sa": 2.8547}
+{"call": 35003, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1", "score": -0.9493314027786255, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.16, "qed": 0.9046, "sa": 2.8162}
+{"call": 35004, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.9804452657699585, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.162, "qed": 0.7451, "sa": 2.9239}
+{"call": 35005, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(O)cc3Cl)cc2)CC1", "score": -0.9384765625, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.163, "qed": 0.7915, "sa": 2.9758}
+{"call": 35006, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3N)cc2)CC1", "score": -0.9131250381469727, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.165, "qed": 0.7363, "sa": 2.9896}
+{"call": 35007, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "score": -0.8882113099098206, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.166, "qed": 0.9002, "sa": 2.8738}
+{"call": 35008, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8836130499839783, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.167, "qed": 0.8956, "sa": 2.8464}
+{"call": 35009, "smiles": "Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -1.0470831394195557, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.169, "qed": 0.7874, "sa": 1.9138}
+{"call": 35010, "smiles": "Fc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -0.9916277527809143, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.17, "qed": 0.7503, "sa": 1.9382}
+{"call": 35011, "smiles": "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)c1", "score": -0.8435642123222351, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.171, "qed": 0.7733, "sa": 1.7933}
+{"call": 35012, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.5454745292663574, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.172, "qed": 0.7949, "sa": 3.2639}
+{"call": 35013, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1F", "score": -1.2778528928756714, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.173, "qed": 0.8936, "sa": 3.7375}
+{"call": 35014, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.1993833780288696, "best_so_far": 0.006140158511698246, "elapsed_sec": 4014.175, "qed": 0.8877, "sa": 3.7312}
+{"call": 35015, "smiles": "O=C(Nc1ccc(O)cc1)N[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -1.0429216623306274, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.988, "qed": 0.7405, "sa": 2.3644}
+{"call": 35016, "smiles": "Cc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0734668970108032, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.991, "qed": 0.8971, "sa": 2.2757}
+{"call": 35017, "smiles": "O=C(Nc1ccc(F)cc1)N[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.999587893486023, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.992, "qed": 0.8994, "sa": 2.2951}
+{"call": 35018, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.9341222047805786, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.993, "qed": 0.9002, "sa": 2.8547}
+{"call": 35019, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1", "score": -0.9492436051368713, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.995, "qed": 0.9046, "sa": 2.8162}
+{"call": 35020, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.9864672422409058, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.996, "qed": 0.7451, "sa": 2.9239}
+{"call": 35021, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(O)cc3Cl)cc2)CC1", "score": -0.9388870000839233, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.998, "qed": 0.7915, "sa": 2.9758}
+{"call": 35022, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3N)cc2)CC1", "score": -0.7798622250556946, "best_so_far": 0.006140158511698246, "elapsed_sec": 4015.999, "qed": 0.7363, "sa": 2.9896}
+{"call": 35023, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "score": -0.8792862892150879, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.0, "qed": 0.9002, "sa": 2.8738}
+{"call": 35024, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8783565759658813, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.002, "qed": 0.8956, "sa": 2.8464}
+{"call": 35025, "smiles": "Cc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -1.0164662599563599, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.003, "qed": 0.7874, "sa": 1.9138}
+{"call": 35026, "smiles": "Fc1ccc(NCc2cccc(C(F)(F)F)c2)cc1Br", "score": -0.9944121241569519, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.004, "qed": 0.7503, "sa": 1.9382}
+{"call": 35027, "smiles": "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)c1", "score": -0.9416628479957581, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.005, "qed": 0.7733, "sa": 1.7933}
+{"call": 35028, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.5472441911697388, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.006, "qed": 0.7949, "sa": 3.2639}
+{"call": 35029, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1F", "score": -1.2750341892242432, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.008, "qed": 0.8936, "sa": 3.7375}
+{"call": 35030, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.2075601816177368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4016.009, "qed": 0.8877, "sa": 3.7312}
+{"call": 35031, "smiles": "O=C(Nc1ccc(O)cc1)N[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -1.0064518451690674, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.062, "qed": 0.7405, "sa": 2.3644}
+{"call": 35032, "smiles": "Cc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.1785186529159546, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.064, "qed": 0.8971, "sa": 2.2757}
+{"call": 35033, "smiles": "O=C(Nc1ccc(F)cc1)N[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9928160905838013, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.066, "qed": 0.8994, "sa": 2.2951}
+{"call": 35034, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.8817099332809448, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.067, "qed": 0.9002, "sa": 2.8547}
+{"call": 35035, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1", "score": -0.9445571303367615, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.069, "qed": 0.9046, "sa": 2.8162}
+{"call": 35036, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -0.9803909063339233, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.07, "qed": 0.7451, "sa": 2.9239}
+{"call": 35037, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(O)cc3Cl)cc2)CC1", "score": -0.8028703927993774, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.071, "qed": 0.7915, "sa": 2.9758}
+{"call": 35038, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3N)cc2)CC1", "score": -0.7631509900093079, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.073, "qed": 0.7363, "sa": 2.9896}
+{"call": 35039, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "score": -0.8850888609886169, "best_so_far": 0.006140158511698246, "elapsed_sec": 4018.074, "qed": 0.9002, "sa": 2.8738}
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+{"call": 38468, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(I)cc3)cc2s1", "score": -0.8908556699752808, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.136, "qed": 0.5948, "sa": 2.0109}
+{"call": 38469, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2s1", "score": -0.9174079895019531, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.138, "qed": 0.7374, "sa": 1.8317}
+{"call": 38470, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(N)cc3)cc2s1", "score": -0.9384444355964661, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.139, "qed": 0.6289, "sa": 1.9339}
+{"call": 38471, "smiles": "Cc1ccc(NC(=O)Nc2ccc3nc(C)sc3c2)cc1", "score": -0.9861652851104736, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.141, "qed": 0.7284, "sa": 1.8095}
+{"call": 38472, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8999815583229065, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.142, "qed": 0.8742, "sa": 1.7421}
+{"call": 38473, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9533280730247498, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.144, "qed": 0.8588, "sa": 1.7689}
+{"call": 38474, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0911024808883667, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.146, "qed": 0.9035, "sa": 1.7203}
+{"call": 38475, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399913787841797, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.147, "qed": 0.921, "sa": 1.729}
+{"call": 38476, "smiles": "O=C(Nc1ccc(Cl)cc1Br)N1CCN(c2ccccc2)CC1", "score": -0.8815393447875977, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.149, "qed": 0.8162, "sa": 1.8268}
+{"call": 38477, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4452673196792603, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.15, "qed": 0.8941, "sa": 3.1012}
+{"call": 38478, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1710987091064453, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.152, "qed": 0.909, "sa": 3.0241}
+{"call": 38479, "smiles": "[O-]c1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3142812252044678, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.153, "qed": 0.9219, "sa": 3.6482}
+{"call": 38480, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4167125225067139, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.155, "qed": 0.9019, "sa": 3.0957}
+{"call": 38481, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1922849416732788, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.156, "qed": 0.8762, "sa": 3.0822}
+{"call": 38482, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.213629961013794, "best_so_far": 0.006140158511698246, "elapsed_sec": 4419.158, "qed": 0.909, "sa": 3.0241}
+{"call": 38483, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7880966663360596, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.989, "qed": 0.7078, "sa": 1.6173}
+{"call": 38484, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.99, "qed": 0.4426, "sa": 1.0}
+{"call": 38485, "smiles": "NC(=O)[C@@H]1CCC1c1ccccc1", "score": -1.7645289897918701, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.991, "qed": 0.7295, "sa": 2.6354}
+{"call": 38486, "smiles": "CCC(=O)Nc1ccc(N2CCCC2)cc1", "score": -1.7072868347167969, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.992, "qed": 0.8455, "sa": 1.5595}
+{"call": 38487, "smiles": "Clc1ccccc1", "score": -2.043943166732788, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.993, "qed": 0.4834, "sa": 1.0}
+{"call": 38488, "smiles": "NC(=O)NCc1ccccc1", "score": -1.9317435026168823, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.994, "qed": 0.6449, "sa": 1.3929}
+{"call": 38489, "smiles": "NC(=O)c1cccc(C(F)(F)F)c1", "score": -1.679603934288025, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.995, "qed": 0.7187, "sa": 1.6684}
+{"call": 38490, "smiles": "N#Cc1ccc(CN2CCNCC2)cc1", "score": -1.777611494064331, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.996, "qed": 0.7744, "sa": 1.9131}
+{"call": 38491, "smiles": "CCC(N)=O", "score": -2.1826424598693848, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.997, "qed": 0.4617, "sa": 1.8759}
+{"call": 38492, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.997, "qed": 0.3523, "sa": 3.5489}
+{"call": 38493, "smiles": "O=CN1CCCC1", "score": -2.1163625717163086, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.998, "qed": 0.4311, "sa": 2.5363}
+{"call": 38494, "smiles": "O=CNCc1cccc2ccccc12", "score": -1.770194411277771, "best_so_far": 0.006140158511698246, "elapsed_sec": 4421.999, "qed": 0.7287, "sa": 1.9111}
+{"call": 38495, "smiles": "O=CC=O", "score": -2.28806209564209, "best_so_far": 0.006140158511698246, "elapsed_sec": 4422.0, "qed": 0.2973, "sa": 3.181}
+{"call": 38496, "smiles": "C=O", "score": -2.417513847351074, "best_so_far": 0.006140158511698246, "elapsed_sec": 4422.0, "qed": 0.3606, "sa": 4.0436}
+{"call": 38497, "smiles": "CNC(=O)CC1CCCO1", "score": -1.974200963973999, "best_so_far": 0.006140158511698246, "elapsed_sec": 4422.001, "qed": 0.6035, "sa": 2.6123}
+{"call": 38498, "smiles": "O=C(c1ccccc1)N1CCCC1", "score": -1.829353928565979, "best_so_far": 0.006140158511698246, "elapsed_sec": 4422.002, "qed": 0.6382, "sa": 1.2843}
+{"call": 38499, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9653486013412476, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.829, "qed": 0.9415, "sa": 1.796}
+{"call": 38500, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9604536890983582, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.832, "qed": 0.9345, "sa": 2.4582}
+{"call": 38501, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8427959680557251, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.834, "qed": 0.9444, "sa": 2.5212}
+{"call": 38502, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.0953823328018188, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.835, "qed": 0.9345, "sa": 2.5734}
+{"call": 38503, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.0611811876296997, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.837, "qed": 0.9081, "sa": 3.5116}
+{"call": 38504, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.00539231300354, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.839, "qed": 0.9444, "sa": 2.514}
+{"call": 38505, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.976995587348938, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.84, "qed": 0.9345, "sa": 2.4582}
+{"call": 38506, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.0582486391067505, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.842, "qed": 0.9156, "sa": 2.6818}
+{"call": 38507, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9084617495536804, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.843, "qed": 0.9444, "sa": 2.615}
+{"call": 38508, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.0670735836029053, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.845, "qed": 0.9156, "sa": 2.6972}
+{"call": 38509, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.5408488512039185, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.846, "qed": 0.9219, "sa": 1.6655}
+{"call": 38510, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2781658172607422, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.848, "qed": 0.8695, "sa": 2.1976}
+{"call": 38511, "smiles": "O=C(c1ccc2c(c1)C=C2)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.230273723602295, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.849, "qed": 0.7828, "sa": 3.3832}
+{"call": 38512, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCC(Cc2ccccc2)C1", "score": -1.1960526704788208, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.851, "qed": 0.7831, "sa": 2.4511}
+{"call": 38513, "smiles": "O=C(c1ccc2c(c1)C=C2)N1CCN(Cc2ccccc2)CC1", "score": -1.2029774188995361, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.852, "qed": 0.742, "sa": 2.0236}
+{"call": 38514, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5564095973968506, "best_so_far": 0.006140158511698246, "elapsed_sec": 4423.854, "qed": 0.8227, "sa": 1.5502}
+{"call": 38515, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0385761260986328, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.163, "qed": 0.9415, "sa": 1.796}
+{"call": 38516, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0647234916687012, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.165, "qed": 0.9345, "sa": 2.4582}
+{"call": 38517, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.931530773639679, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.166, "qed": 0.9444, "sa": 2.5212}
+{"call": 38518, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.094825267791748, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.168, "qed": 0.9345, "sa": 2.5734}
+{"call": 38519, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.0772995948791504, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.169, "qed": 0.9081, "sa": 3.5116}
+{"call": 38520, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.1197552680969238, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.17, "qed": 0.9444, "sa": 2.514}
+{"call": 38521, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0589066743850708, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.172, "qed": 0.9345, "sa": 2.4582}
+{"call": 38522, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.082094430923462, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.173, "qed": 0.9156, "sa": 2.6818}
+{"call": 38523, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8168216347694397, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.174, "qed": 0.9444, "sa": 2.615}
+{"call": 38524, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.178384780883789, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.176, "qed": 0.9156, "sa": 2.6972}
+{"call": 38525, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.49527108669281, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.177, "qed": 0.9219, "sa": 1.6655}
+{"call": 38526, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2781563997268677, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.178, "qed": 0.8695, "sa": 2.1976}
+{"call": 38527, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3595306873321533, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.18, "qed": 0.8009, "sa": 3.1944}
+{"call": 38528, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.286097764968872, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.181, "qed": 0.8055, "sa": 1.8774}
+{"call": 38529, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1563557386398315, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.183, "qed": 0.8055, "sa": 1.894}
+{"call": 38530, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5561528205871582, "best_so_far": 0.006140158511698246, "elapsed_sec": 4426.184, "qed": 0.8227, "sa": 1.5502}
+{"call": 38531, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589141011238098, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.705, "qed": 0.9415, "sa": 1.796}
+{"call": 38532, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.97003173828125, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.707, "qed": 0.9345, "sa": 2.4582}
+{"call": 38533, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8293580412864685, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.708, "qed": 0.9444, "sa": 2.5212}
+{"call": 38534, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9885978102684021, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.71, "qed": 0.9345, "sa": 2.5734}
+{"call": 38535, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.171883463859558, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.711, "qed": 0.9081, "sa": 3.5116}
+{"call": 38536, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0053845643997192, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.712, "qed": 0.9444, "sa": 2.514}
+{"call": 38537, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9604464769363403, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.713, "qed": 0.9345, "sa": 2.4582}
+{"call": 38538, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.069671869277954, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.715, "qed": 0.9156, "sa": 2.6818}
+{"call": 38539, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8256375193595886, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.716, "qed": 0.9444, "sa": 2.615}
+{"call": 38540, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.1784236431121826, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.717, "qed": 0.9156, "sa": 2.6972}
+{"call": 38541, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.4952014684677124, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.719, "qed": 0.9219, "sa": 1.6655}
+{"call": 38542, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4318288564682007, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.72, "qed": 0.8695, "sa": 2.1976}
+{"call": 38543, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.350293517112732, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.721, "qed": 0.8009, "sa": 3.1944}
+{"call": 38544, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1592596769332886, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.723, "qed": 0.8055, "sa": 1.8774}
+{"call": 38545, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1262096166610718, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.724, "qed": 0.8055, "sa": 1.894}
+{"call": 38546, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5561524629592896, "best_so_far": 0.006140158511698246, "elapsed_sec": 4427.726, "qed": 0.8227, "sa": 1.5502}
+{"call": 38547, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589059352874756, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.735, "qed": 0.9415, "sa": 1.796}
+{"call": 38548, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9769965410232544, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.737, "qed": 0.9345, "sa": 2.4582}
+{"call": 38549, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8474299311637878, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.739, "qed": 0.9444, "sa": 2.5212}
+{"call": 38550, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9769835472106934, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.74, "qed": 0.9345, "sa": 2.5734}
+{"call": 38551, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.1719021797180176, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.741, "qed": 0.9081, "sa": 3.5116}
+{"call": 38552, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0306379795074463, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.743, "qed": 0.9444, "sa": 2.514}
+{"call": 38553, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0647121667861938, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.744, "qed": 0.9345, "sa": 2.4582}
+{"call": 38554, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.1698015928268433, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.745, "qed": 0.9156, "sa": 2.6818}
+{"call": 38555, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8256496787071228, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.746, "qed": 0.9444, "sa": 2.615}
+{"call": 38556, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.088860273361206, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.748, "qed": 0.9156, "sa": 2.6972}
+{"call": 38557, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.4932554960250854, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.749, "qed": 0.9219, "sa": 1.6655}
+{"call": 38558, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2796767950057983, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.75, "qed": 0.8695, "sa": 2.1976}
+{"call": 38559, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2132234573364258, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.752, "qed": 0.8009, "sa": 3.1944}
+{"call": 38560, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1480706930160522, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.753, "qed": 0.8055, "sa": 1.8774}
+{"call": 38561, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1598097085952759, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.755, "qed": 0.8055, "sa": 1.894}
+{"call": 38562, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.556153655052185, "best_so_far": 0.006140158511698246, "elapsed_sec": 4429.756, "qed": 0.8227, "sa": 1.5502}
+{"call": 38563, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0627413988113403, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.753, "qed": 0.9415, "sa": 1.796}
+{"call": 38564, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9600487947463989, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.755, "qed": 0.9345, "sa": 2.4582}
+{"call": 38565, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8427919149398804, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.756, "qed": 0.9444, "sa": 2.5212}
+{"call": 38566, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.0953768491744995, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.758, "qed": 0.9345, "sa": 2.5734}
+{"call": 38567, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.1648175716400146, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.759, "qed": 0.9081, "sa": 3.5116}
+{"call": 38568, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0306384563446045, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.76, "qed": 0.9444, "sa": 2.514}
+{"call": 38569, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0647300481796265, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.762, "qed": 0.9345, "sa": 2.4582}
+{"call": 38570, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.0820940732955933, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.763, "qed": 0.9156, "sa": 2.6818}
+{"call": 38571, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.7840378880500793, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.764, "qed": 0.9444, "sa": 2.615}
+{"call": 38572, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.061427354812622, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.766, "qed": 0.9156, "sa": 2.6972}
+{"call": 38573, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.495199203491211, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.767, "qed": 0.9219, "sa": 1.6655}
+{"call": 38574, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2797027826309204, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.768, "qed": 0.8695, "sa": 2.1976}
+{"call": 38575, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3402390480041504, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.77, "qed": 0.8009, "sa": 3.1944}
+{"call": 38576, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1579033136367798, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.771, "qed": 0.8055, "sa": 1.8774}
+{"call": 38577, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.157315731048584, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.773, "qed": 0.8055, "sa": 1.894}
+{"call": 38578, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5564086437225342, "best_so_far": 0.006140158511698246, "elapsed_sec": 4431.775, "qed": 0.8227, "sa": 1.5502}
+{"call": 38579, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.958909809589386, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.286, "qed": 0.9415, "sa": 1.796}
+{"call": 38580, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9769944548606873, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.288, "qed": 0.9345, "sa": 2.4582}
+{"call": 38581, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8280096650123596, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.29, "qed": 0.9444, "sa": 2.5212}
+{"call": 38582, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.1155050992965698, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.291, "qed": 0.9345, "sa": 2.5734}
+{"call": 38583, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.0533723831176758, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.293, "qed": 0.9081, "sa": 3.5116}
+{"call": 38584, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0132452249526978, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.295, "qed": 0.9444, "sa": 2.514}
+{"call": 38585, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0647245645523071, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.297, "qed": 0.9345, "sa": 2.4582}
+{"call": 38586, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.1826822757720947, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.298, "qed": 0.9156, "sa": 2.6818}
+{"call": 38587, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9176265001296997, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.3, "qed": 0.9444, "sa": 2.615}
+{"call": 38588, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH]1", "score": -1.0614269971847534, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.301, "qed": 0.9156, "sa": 2.6972}
+{"call": 38589, "smiles": "Cc1ccc(CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.495273232460022, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.302, "qed": 0.9219, "sa": 1.6655}
+{"call": 38590, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.280072569847107, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.304, "qed": 0.8695, "sa": 2.1976}
+{"call": 38591, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2103683948516846, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.305, "qed": 0.8009, "sa": 3.1944}
+{"call": 38592, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.2876466512680054, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.306, "qed": 0.8055, "sa": 1.8774}
+{"call": 38593, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1620577573776245, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.308, "qed": 0.8055, "sa": 1.894}
+{"call": 38594, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5561519861221313, "best_so_far": 0.006140158511698246, "elapsed_sec": 4434.309, "qed": 0.8227, "sa": 1.5502}
+{"call": 38595, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.057942509651184, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.513, "qed": 0.9415, "sa": 1.796}
+{"call": 38596, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.075134515762329, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.515, "qed": 0.9345, "sa": 2.4582}
+{"call": 38597, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8446926474571228, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.517, "qed": 0.9444, "sa": 2.5212}
+{"call": 38598, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9892199039459229, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.518, "qed": 0.9345, "sa": 2.5734}
+{"call": 38599, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1", "score": -1.1754159927368164, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.519, "qed": 0.9081, "sa": 3.5116}
+{"call": 38600, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0211378335952759, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.521, "qed": 0.9444, "sa": 2.514}
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+{"call": 38609, "smiles": "O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1", "score": -1.1501855850219727, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.533, "qed": 0.8055, "sa": 1.894}
+{"call": 38610, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1", "score": -1.5564087629318237, "best_so_far": 0.006140158511698246, "elapsed_sec": 4436.534, "qed": 0.8227, "sa": 1.5502}
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+{"call": 38618, "smiles": "Cc1ccccc1", "score": -2.1263439655303955, "best_so_far": 0.006140158511698246, "elapsed_sec": 4437.905, "qed": 0.4588, "sa": 1.0}
+{"call": 38619, "smiles": "NC=O", "score": -2.372987985610962, "best_so_far": 0.006140158511698246, "elapsed_sec": 4437.906, "qed": 0.3523, "sa": 3.5489}
+{"call": 38620, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.006140158511698246, "elapsed_sec": 4437.906, "qed": 0.4426, "sa": 1.0}
+{"call": 38621, "smiles": "CC(=O)NCC1CCCCC1", "score": -1.9267852306365967, "best_so_far": 0.006140158511698246, "elapsed_sec": 4437.907, "qed": 0.6458, "sa": 1.7585}
+{"call": 38622, "smiles": "NC(=O)C1CC[NH2+]CC1", "score": -1.963849663734436, "best_so_far": 0.006140158511698246, "elapsed_sec": 4439.004, "qed": 0.442, "sa": 4.5361}
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+{"call": 38814, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6716575622558594, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.691, "qed": 0.7165, "sa": 4.641}
+{"call": 38815, "smiles": "C[C@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6716539859771729, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.692, "qed": 0.7165, "sa": 4.641}
+{"call": 38816, "smiles": "C[C@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6724766492843628, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.693, "qed": 0.7165, "sa": 4.641}
+{"call": 38817, "smiles": "Cc1ccc(F)cc1", "score": -2.0525338649749756, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.694, "qed": 0.4796, "sa": 1.0501}
+{"call": 38818, "smiles": "C[C@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6597509384155273, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.695, "qed": 0.7165, "sa": 4.641}
+{"call": 38819, "smiles": "C[C@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6586458683013916, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.696, "qed": 0.7165, "sa": 4.641}
+{"call": 38820, "smiles": "CC1=C(C(=O)N[C@@]2(C)CC[NH+](Cc3ccc(F)cc3)C2)N1C", "score": -0.9912691712379456, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.697, "qed": 0.8576, "sa": 4.4695}
+{"call": 38821, "smiles": "C[C@]1(NC=O)CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.6723586320877075, "best_so_far": 0.006140158511698246, "elapsed_sec": 4458.699, "qed": 0.7165, "sa": 4.641}
+{"call": 38822, "smiles": "COc1ccccc1C(N)=O", "score": -1.8733301162719727, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.325, "qed": 0.6791, "sa": 1.356}
+{"call": 38823, "smiles": "NC(=O)NCc1ccccc1", "score": -1.942744493484497, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.326, "qed": 0.6449, "sa": 1.3929}
+{"call": 38824, "smiles": "Cc1ccc(C(N)=O)s1", "score": -1.8772835731506348, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.327, "qed": 0.6261, "sa": 2.1142}
+{"call": 38825, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.328, "qed": 0.4426, "sa": 1.0}
+{"call": 38826, "smiles": "CNC", "score": -2.3292362689971924, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.329, "qed": 0.3987, "sa": 2.2161}
+{"call": 38827, "smiles": "O=CN1CCC(Cc2ccccc2)C1", "score": -1.8304976224899292, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.329, "qed": 0.6627, "sa": 2.6205}
+{"call": 38828, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1", "score": -1.7862836122512817, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.331, "qed": 0.8306, "sa": 1.1768}
+{"call": 38829, "smiles": "CCCCC(=O)Nc1ccccc1", "score": -1.9347704648971558, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.332, "qed": 0.7524, "sa": 1.2454}
+{"call": 38830, "smiles": "O=CN1CCCCC1", "score": -2.0702903270721436, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.333, "qed": 0.4566, "sa": 2.3959}
+{"call": 38831, "smiles": "NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.7088896036148071, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.333, "qed": 0.6776, "sa": 3.5021}
+{"call": 38832, "smiles": "C", "score": -2.5206708908081055, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.335, "qed": 0.3598, "sa": 7.3284}
+{"call": 38833, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.335, "qed": 0.4588, "sa": 1.0}
+{"call": 38834, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.336, "qed": 0.4618, "sa": 1.0}
+{"call": 38835, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.337, "qed": 0.4618, "sa": 1.0}
+{"call": 38836, "smiles": "CC1CC[NH+](Cc2ccccc2)CC1", "score": -1.808377981185913, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.337, "qed": 0.7207, "sa": 3.6178}
+{"call": 38837, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.006140158511698246, "elapsed_sec": 4461.338, "qed": 0.3523, "sa": 3.5489}
+{"call": 38838, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)s1", "score": -1.057886004447937, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.725, "qed": 0.757, "sa": 2.1504}
+{"call": 38839, "smiles": "CC1Cc2cc(CNCc3cccc(F)c3)ccc2O1", "score": -1.4895058870315552, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.727, "qed": 0.9194, "sa": 2.4161}
+{"call": 38840, "smiles": "Cc1ccc(F)cc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1474899053573608, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.729, "qed": 0.862, "sa": 1.8559}
+{"call": 38841, "smiles": "O=C(c1cc(F)ccc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.126400351524353, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.731, "qed": 0.8436, "sa": 1.8504}
+{"call": 38842, "smiles": "Cc1ccc(C)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.1463559865951538, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.732, "qed": 0.8229, "sa": 1.7742}
+{"call": 38843, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.22018301486969, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.734, "qed": 0.9399, "sa": 1.8641}
+{"call": 38844, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9280189871788025, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.736, "qed": 0.8062, "sa": 1.8092}
+{"call": 38845, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2679680585861206, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.738, "qed": 0.8812, "sa": 3.7869}
+{"call": 38846, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3661317825317383, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.74, "qed": 0.9085, "sa": 3.7344}
+{"call": 38847, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9038807153701782, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.742, "qed": 0.9248, "sa": 1.7425}
+{"call": 38848, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -0.9743881821632385, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.743, "qed": 0.9122, "sa": 2.0282}
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+{"call": 38851, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.3935189247131348, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.748, "qed": 0.8971, "sa": 2.8924}
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+{"call": 38853, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2985066175460815, "best_so_far": 0.006140158511698246, "elapsed_sec": 4463.75, "qed": 0.8971, "sa": 2.8924}
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+{"call": 38859, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.1165556907653809, "best_so_far": 0.006140158511698246, "elapsed_sec": 4466.178, "qed": 0.9399, "sa": 1.8641}
+{"call": 38860, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Cc2ccccc2)CC1", "score": -1.0471961498260498, "best_so_far": 0.006140158511698246, "elapsed_sec": 4466.18, "qed": 0.8062, "sa": 1.8092}
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+{"call": 38863, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9093191027641296, "best_so_far": 0.006140158511698246, "elapsed_sec": 4466.185, "qed": 0.9248, "sa": 1.7425}
+{"call": 38864, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -0.9744102358818054, "best_so_far": 0.006140158511698246, "elapsed_sec": 4466.186, "qed": 0.9122, "sa": 2.0282}
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+{"call": 38870, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)s1", "score": -0.9458509683609009, "best_so_far": 0.006140158511698246, "elapsed_sec": 4468.137, "qed": 0.757, "sa": 2.1504}
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+{"call": 38878, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3648087978363037, "best_so_far": 0.006140158511698246, "elapsed_sec": 4468.149, "qed": 0.9085, "sa": 3.7344}
+{"call": 38879, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885497450828552, "best_so_far": 0.006140158511698246, "elapsed_sec": 4468.15, "qed": 0.9248, "sa": 1.7425}
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+{"call": 38884, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2929421663284302, "best_so_far": 0.006140158511698246, "elapsed_sec": 4468.157, "qed": 0.8971, "sa": 2.8924}
+{"call": 38885, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2921688556671143, "best_so_far": 0.006140158511698246, "elapsed_sec": 4468.158, "qed": 0.8971, "sa": 2.8924}
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+{"call": 38887, "smiles": "CC1Cc2cc(CNCc3cccc(F)c3)ccc2O1", "score": -1.3276124000549316, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.529, "qed": 0.9194, "sa": 2.4161}
+{"call": 38888, "smiles": "Cc1ccc(F)cc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2764050960540771, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.53, "qed": 0.862, "sa": 1.8559}
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+{"call": 38891, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.1107430458068848, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.535, "qed": 0.9399, "sa": 1.8641}
+{"call": 38892, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9120603799819946, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.536, "qed": 0.8062, "sa": 1.8092}
+{"call": 38893, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2758318185806274, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.537, "qed": 0.8812, "sa": 3.7869}
+{"call": 38894, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3710538148880005, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.539, "qed": 0.9085, "sa": 3.7344}
+{"call": 38895, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903812766075134, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.54, "qed": 0.9248, "sa": 1.7425}
+{"call": 38896, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -0.9744893908500671, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.542, "qed": 0.9122, "sa": 2.0282}
+{"call": 38897, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9243587255477905, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.543, "qed": 0.9474, "sa": 1.9796}
+{"call": 38898, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1Cl", "score": -0.7981794476509094, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.544, "qed": 0.9373, "sa": 1.9875}
+{"call": 38899, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2929408550262451, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.546, "qed": 0.8971, "sa": 2.8924}
+{"call": 38900, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.293116569519043, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.547, "qed": 0.8971, "sa": 2.8924}
+{"call": 38901, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2920441627502441, "best_so_far": 0.006140158511698246, "elapsed_sec": 4470.548, "qed": 0.8971, "sa": 2.8924}
+{"call": 38902, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)s1", "score": -1.05284583568573, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.744, "qed": 0.757, "sa": 2.1504}
+{"call": 38903, "smiles": "CC1Cc2cc(CNCc3cccc(F)c3)ccc2O1", "score": -1.3357487916946411, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.747, "qed": 0.9194, "sa": 2.4161}
+{"call": 38904, "smiles": "Cc1ccc(F)cc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2669039964675903, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.749, "qed": 0.862, "sa": 1.8559}
+{"call": 38905, "smiles": "O=C(c1cc(F)ccc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.0151180028915405, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.751, "qed": 0.8436, "sa": 1.8504}
+{"call": 38906, "smiles": "Cc1ccc(C)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.1463321447372437, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.754, "qed": 0.8229, "sa": 1.7742}
+{"call": 38907, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.2241686582565308, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.756, "qed": 0.9399, "sa": 1.8641}
+{"call": 38908, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9217339754104614, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.758, "qed": 0.8062, "sa": 1.8092}
+{"call": 38909, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2695808410644531, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.759, "qed": 0.8812, "sa": 3.7869}
+{"call": 38910, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.37077796459198, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.76, "qed": 0.9085, "sa": 3.7344}
+{"call": 38911, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928585648536682, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.762, "qed": 0.9248, "sa": 1.7425}
+{"call": 38912, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -1.0932153463363647, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.763, "qed": 0.9122, "sa": 2.0282}
+{"call": 38913, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.924605131149292, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.765, "qed": 0.9474, "sa": 1.9796}
+{"call": 38914, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1Cl", "score": -0.789029598236084, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.767, "qed": 0.9373, "sa": 1.9875}
+{"call": 38915, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2924890518188477, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.768, "qed": 0.8971, "sa": 2.8924}
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+{"call": 38917, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2929372787475586, "best_so_far": 0.006140158511698246, "elapsed_sec": 4472.771, "qed": 0.8971, "sa": 2.8924}
+{"call": 38918, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)s1", "score": -0.945860743522644, "best_so_far": 0.006140158511698246, "elapsed_sec": 4475.341, "qed": 0.757, "sa": 2.1504}
+{"call": 38919, "smiles": "CC1Cc2cc(CNCc3cccc(F)c3)ccc2O1", "score": -1.336965560913086, "best_so_far": 0.006140158511698246, "elapsed_sec": 4475.343, "qed": 0.9194, "sa": 2.4161}
+{"call": 38920, "smiles": "Cc1ccc(F)cc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2694334983825684, "best_so_far": 0.006140158511698246, "elapsed_sec": 4475.345, "qed": 0.862, "sa": 1.8559}
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+{"call": 38926, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3710533380508423, "best_so_far": 0.006140158511698246, "elapsed_sec": 4475.354, "qed": 0.9085, "sa": 3.7344}
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+{"call": 38941, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2609453201293945, "best_so_far": 0.006140158511698246, "elapsed_sec": 4477.385, "qed": 0.8812, "sa": 3.7869}
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+{"call": 42496, "smiles": "CNC(=O)CC(C)(C)c1ccccc1", "score": -1.8052804470062256, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.8, "qed": 0.7785, "sa": 1.9804}
+{"call": 42497, "smiles": "NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.7251046895980835, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.801, "qed": 0.7715, "sa": 1.6655}
+{"call": 42498, "smiles": "c1cc2c(cc1C[NH+]1CCCCC1)CCC2", "score": -1.6718339920043945, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.803, "qed": 0.7679, "sa": 3.6679}
+{"call": 42499, "smiles": "C[NH+]1CCC(NC(=O)c2ccccc2-c2ccccc2)C1", "score": -1.4167287349700928, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.804, "qed": 0.8752, "sa": 3.5214}
+{"call": 42500, "smiles": "O=C(Nc1ccccc1)N1CCNCC1", "score": -1.7733581066131592, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.806, "qed": 0.7214, "sa": 1.7099}
+{"call": 42501, "smiles": "CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.727785587310791, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.807, "qed": 0.683, "sa": 1.4439}
+{"call": 42502, "smiles": "NC(=O)c1csc(-c2ccccc2)n1", "score": -1.6682592630386353, "best_so_far": 0.006140158511698246, "elapsed_sec": 4921.808, "qed": 0.8119, "sa": 1.8008}
+{"call": 42503, "smiles": "O=CNc1ccccc1", "score": -2.0478343963623047, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.55, "qed": 0.5861, "sa": 1.6837}
+{"call": 42504, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cc1", "score": -0.8638532757759094, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.551, "qed": 0.9378, "sa": 1.8836}
+{"call": 42505, "smiles": "CCCCC[C@H]1CCCN1C(=O)Nc1nc2cc(F)ccc2s1", "score": -0.7706111669540405, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.553, "qed": 0.7805, "sa": 2.6925}
+{"call": 42506, "smiles": "Cc1cc(-c2ccccc2)ccc1OCc1ccc(Cl)cc1", "score": -1.2338087558746338, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.555, "qed": 0.5833, "sa": 1.5179}
+{"call": 42507, "smiles": "C1CCNCC1", "score": -2.171896457672119, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.556, "qed": 0.4576, "sa": 2.0559}
+{"call": 42508, "smiles": "Cc1ccc(-n2cncc2CN(C)c2ccc(F)cc2)cc1", "score": -1.0547466278076172, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.557, "qed": 0.7263, "sa": 2.2493}
+{"call": 42509, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -1.0064467191696167, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.558, "qed": 0.8482, "sa": 2.5307}
+{"call": 42510, "smiles": "CCN1CCN(Cc2ccc(OC(C)C)cc2)CC1", "score": -1.6598418951034546, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.559, "qed": 0.811, "sa": 1.7112}
+{"call": 42511, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1cc2ccccc2[nH]1", "score": -1.1085572242736816, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.561, "qed": 0.692, "sa": 1.9809}
+{"call": 42512, "smiles": "C[NH+]1CCC(CNC(=O)CC(C)(C)c2ccccc2)CC1", "score": -1.5431090593338013, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.562, "qed": 0.8438, "sa": 3.3643}
+{"call": 42513, "smiles": "CC1(C)CC(NC(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.4781843423843384, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.563, "qed": 0.9286, "sa": 2.0063}
+{"call": 42514, "smiles": "c1cc2c(cc1C[NH+]1CCC[C@@H](C[NH+]3CCCC3)C1)CCC2", "score": -1.3105138540267944, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.565, "qed": 0.8079, "sa": 5.2801}
+{"call": 42515, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2ccccc2-c2ccccc2)CC1", "score": -1.3018808364868164, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.566, "qed": 0.8948, "sa": 3.4894}
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+{"call": 42517, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9209030866622925, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.569, "qed": 0.8171, "sa": 1.723}
+{"call": 42518, "smiles": "O=C(Nc1ccc2ocnc2c1)c1csc(-c2ccccc2)n1", "score": -0.9726487398147583, "best_so_far": 0.006140158511698246, "elapsed_sec": 4927.57, "qed": 0.6137, "sa": 2.1876}
+{"call": 42519, "smiles": "Cc1cccc(C(=O)Nc2ccccc2)c1", "score": -1.7723774909973145, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.904, "qed": 0.8113, "sa": 1.2163}
+{"call": 42520, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cc1", "score": -0.8698374629020691, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.905, "qed": 0.9378, "sa": 1.8836}
+{"call": 42521, "smiles": "CCCCC[C@H]1CCCN1C(=O)Nc1nc2cc(F)ccc2s1", "score": -0.7106229066848755, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.907, "qed": 0.7805, "sa": 2.6925}
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+{"call": 42524, "smiles": "Cc1ccc(-n2cncc2CN(C)c2ccc(F)cc2)cc1", "score": -1.0547361373901367, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.911, "qed": 0.7263, "sa": 2.2493}
+{"call": 42525, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -1.0834094285964966, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.912, "qed": 0.8482, "sa": 2.5307}
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+{"call": 42527, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1cc2ccccc2[nH]1", "score": -1.1079027652740479, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.915, "qed": 0.692, "sa": 1.9809}
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+{"call": 42530, "smiles": "c1cc2c(cc1C[NH+]1CCC[C@@H](C[NH+]3CCCC3)C1)CCC2", "score": -1.460296630859375, "best_so_far": 0.006140158511698246, "elapsed_sec": 4932.919, "qed": 0.8079, "sa": 5.2801}
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+{"call": 42541, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -1.006450891494751, "best_so_far": 0.006140158511698246, "elapsed_sec": 4936.146, "qed": 0.8482, "sa": 2.5307}
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+{"call": 44826, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.169834852218628, "best_so_far": 0.006140158511698246, "elapsed_sec": 5286.343, "qed": 0.9193, "sa": 2.9906}
+{"call": 44827, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.234079122543335, "best_so_far": 0.006140158511698246, "elapsed_sec": 5286.344, "qed": 0.9454, "sa": 2.2199}
+{"call": 44828, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9805335402488708, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.184, "qed": 0.8917, "sa": 2.0222}
+{"call": 44829, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.200801968574524, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.186, "qed": 0.8732, "sa": 1.5986}
+{"call": 44830, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9153153300285339, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.187, "qed": 0.8492, "sa": 1.8354}
+{"call": 44831, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(F)cc1", "score": -0.8291175961494446, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.189, "qed": 0.7631, "sa": 1.9732}
+{"call": 44832, "smiles": "CC(=O)NCc1ccccc1", "score": -1.953243613243103, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.19, "qed": 0.6748, "sa": 1.2529}
+{"call": 44833, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8886221647262573, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.191, "qed": 0.8339, "sa": 1.8139}
+{"call": 44834, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023364067077637, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.192, "qed": 0.7202, "sa": 1.5286}
+{"call": 44835, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(C3CCCCC3)cc2)c1", "score": -1.1180903911590576, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.193, "qed": 0.7838, "sa": 1.8122}
+{"call": 44836, "smiles": "C[C@@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -0.9836844801902771, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.195, "qed": 0.9228, "sa": 3.965}
+{"call": 44837, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.892616868019104, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.196, "qed": 0.8011, "sa": 2.3079}
+{"call": 44838, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.338616967201233, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.198, "qed": 0.8878, "sa": 2.1407}
+{"call": 44839, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)CC1", "score": -0.7961321473121643, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.199, "qed": 0.852, "sa": 4.1906}
+{"call": 44840, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)cc1F", "score": -1.176977515220642, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.2, "qed": 0.9172, "sa": 2.419}
+{"call": 44841, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1509944200515747, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.202, "qed": 0.9075, "sa": 1.899}
+{"call": 44842, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.1776176691055298, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.203, "qed": 0.9193, "sa": 2.9906}
+{"call": 44843, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.2413077354431152, "best_so_far": 0.006140158511698246, "elapsed_sec": 5288.204, "qed": 0.9454, "sa": 2.2199}
+{"call": 44844, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9805327653884888, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.559, "qed": 0.8917, "sa": 2.0222}
+{"call": 44845, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084670901298523, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.561, "qed": 0.8732, "sa": 1.5986}
+{"call": 44846, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9167209267616272, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.563, "qed": 0.8492, "sa": 1.8354}
+{"call": 44847, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(F)cc1", "score": -0.8235869407653809, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.565, "qed": 0.7631, "sa": 1.9732}
+{"call": 44848, "smiles": "CC(=O)NCc1ccccc1", "score": -1.9532431364059448, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.566, "qed": 0.6748, "sa": 1.2529}
+{"call": 44849, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9920044541358948, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.567, "qed": 0.8339, "sa": 1.8139}
+{"call": 44850, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0708125829696655, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.569, "qed": 0.7202, "sa": 1.5286}
+{"call": 44851, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(C3CCCCC3)cc2)c1", "score": -1.1184380054473877, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.57, "qed": 0.7838, "sa": 1.8122}
+{"call": 44852, "smiles": "C[C@@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0909708738327026, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.572, "qed": 0.9228, "sa": 3.965}
+{"call": 44853, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9449027180671692, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.573, "qed": 0.8011, "sa": 2.3079}
+{"call": 44854, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3785384893417358, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.574, "qed": 0.8878, "sa": 2.1407}
+{"call": 44855, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)CC1", "score": -0.8065959811210632, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.576, "qed": 0.852, "sa": 4.1906}
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+{"call": 44857, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.150724172592163, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.578, "qed": 0.9075, "sa": 1.899}
+{"call": 44858, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.181780457496643, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.58, "qed": 0.9193, "sa": 2.9906}
+{"call": 44859, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.3744926452636719, "best_so_far": 0.006140158511698246, "elapsed_sec": 5290.581, "qed": 0.9454, "sa": 2.2199}
+{"call": 44860, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9822024703025818, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.873, "qed": 0.8917, "sa": 2.0222}
+{"call": 44861, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0874762535095215, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.875, "qed": 0.8732, "sa": 1.5986}
+{"call": 44862, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9217880368232727, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.877, "qed": 0.8492, "sa": 1.8354}
+{"call": 44863, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(F)cc1", "score": -0.8291162252426147, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.878, "qed": 0.7631, "sa": 1.9732}
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+{"call": 44865, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9031171202659607, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.881, "qed": 0.8339, "sa": 1.8139}
+{"call": 44866, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023361682891846, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.882, "qed": 0.7202, "sa": 1.5286}
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+{"call": 44868, "smiles": "C[C@@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -0.9788608551025391, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.885, "qed": 0.9228, "sa": 3.965}
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+{"call": 44871, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)CC1", "score": -0.8766324520111084, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.889, "qed": 0.852, "sa": 4.1906}
+{"call": 44872, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)cc1F", "score": -1.182999849319458, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.891, "qed": 0.9172, "sa": 2.419}
+{"call": 44873, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1534075736999512, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.892, "qed": 0.9075, "sa": 1.899}
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+{"call": 44875, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.2393929958343506, "best_so_far": 0.006140158511698246, "elapsed_sec": 5292.895, "qed": 0.9454, "sa": 2.2199}
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+{"call": 44879, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(F)cc1", "score": -0.8291247487068176, "best_so_far": 0.006140158511698246, "elapsed_sec": 5295.319, "qed": 0.7631, "sa": 1.9732}
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+{"call": 44881, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0034821033477783, "best_so_far": 0.006140158511698246, "elapsed_sec": 5295.322, "qed": 0.8339, "sa": 1.8139}
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+{"call": 44884, "smiles": "C[C@@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -0.978418231010437, "best_so_far": 0.006140158511698246, "elapsed_sec": 5295.327, "qed": 0.9228, "sa": 3.965}
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+{"call": 44889, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1538708209991455, "best_so_far": 0.006140158511698246, "elapsed_sec": 5295.335, "qed": 0.9075, "sa": 1.899}
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+{"call": 44891, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.2392802238464355, "best_so_far": 0.006140158511698246, "elapsed_sec": 5295.338, "qed": 0.9454, "sa": 2.2199}
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+{"call": 44894, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9153186082839966, "best_so_far": 0.006140158511698246, "elapsed_sec": 5297.144, "qed": 0.8492, "sa": 1.8354}
+{"call": 44895, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(F)cc1", "score": -0.8291283249855042, "best_so_far": 0.006140158511698246, "elapsed_sec": 5297.145, "qed": 0.7631, "sa": 1.9732}
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+{"call": 44897, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9045670628547668, "best_so_far": 0.006140158511698246, "elapsed_sec": 5297.148, "qed": 0.8339, "sa": 1.8139}
+{"call": 44898, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023352146148682, "best_so_far": 0.006140158511698246, "elapsed_sec": 5297.149, "qed": 0.7202, "sa": 1.5286}
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+{"call": 44900, "smiles": "C[C@@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0930057764053345, "best_so_far": 0.006140158511698246, "elapsed_sec": 5297.152, "qed": 0.9228, "sa": 3.965}
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+{"call": 48609, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2136273384094238, "best_so_far": 0.006140158511698246, "elapsed_sec": 5861.761, "qed": 0.909, "sa": 3.0241}
+{"call": 48610, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5006966590881348, "best_so_far": 0.006140158511698246, "elapsed_sec": 5861.762, "qed": 0.8971, "sa": 3.0804}
+{"call": 48611, "smiles": "CNC(=O)c1ccc2cc1-2", "score": -1.8603956699371338, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.355, "qed": 0.618, "sa": 1.7823}
+{"call": 48612, "smiles": "O=CNc1ccc(-c2ccccc2)cc1", "score": -1.7765040397644043, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.357, "qed": 0.7529, "sa": 1.5771}
+{"call": 48613, "smiles": "CN", "score": -2.3972718715667725, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.358, "qed": 0.3847, "sa": 2.9959}
+{"call": 48614, "smiles": "O=C(CN1CCC1=O)Nc1ccccc1", "score": -1.7769132852554321, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.359, "qed": 0.7422, "sa": 1.6298}
+{"call": 48615, "smiles": "C=O", "score": -2.417513608932495, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.36, "qed": 0.3606, "sa": 4.0436}
+{"call": 48616, "smiles": "C1CNCCN1", "score": -2.161320686340332, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.361, "qed": 0.4022, "sa": 2.698}
+{"call": 48617, "smiles": "C=O", "score": -2.4175145626068115, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.361, "qed": 0.3606, "sa": 4.0436}
+{"call": 48618, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.362, "qed": 0.4426, "sa": 1.0}
+{"call": 48619, "smiles": "O=CNc1ccc(-c2ccccc2)cc1", "score": -1.776503324508667, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.362, "qed": 0.7529, "sa": 1.5771}
+{"call": 48620, "smiles": "NC(=O)N1CCCC1", "score": -2.016692876815796, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.364, "qed": 0.4788, "sa": 1.8483}
+{"call": 48621, "smiles": "CC=O", "score": -2.344099760055542, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.364, "qed": 0.355, "sa": 3.041}
+{"call": 48622, "smiles": "CCc1ccccc1", "score": -2.0793514251708984, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.365, "qed": 0.5148, "sa": 1.0}
+{"call": 48623, "smiles": "CC(C)(C)OC(N)=O", "score": -2.0548300743103027, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.365, "qed": 0.5117, "sa": 2.2326}
+{"call": 48624, "smiles": "O=CN1CCN(C=O)CC1", "score": -1.972468614578247, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.366, "qed": 0.4599, "sa": 3.0447}
+{"call": 48625, "smiles": "O=CNc1ccccc1", "score": -2.0478343963623047, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.367, "qed": 0.5861, "sa": 1.6837}
+{"call": 48626, "smiles": "Cc1ccccc1C(=O)Nc1ccc(C2=NN2C)cc1", "score": -1.2104109525680542, "best_so_far": 0.006140158511698246, "elapsed_sec": 5864.368, "qed": 0.9271, "sa": 1.8834}
+{"call": 48627, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1343469619750977, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.387, "qed": 0.9086, "sa": 1.7685}
+{"call": 48628, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.039017677307129, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.389, "qed": 0.6106, "sa": 2.1534}
+{"call": 48629, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1635518074035645, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.391, "qed": 0.8271, "sa": 2.3556}
+{"call": 48630, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1535054445266724, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.392, "qed": 0.8416, "sa": 1.724}
+{"call": 48631, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0558379888534546, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.394, "qed": 0.841, "sa": 1.7452}
+{"call": 48632, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.09788978099823, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.395, "qed": 0.834, "sa": 2.3499}
+{"call": 48633, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.1677066087722778, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.396, "qed": 0.8271, "sa": 2.3556}
+{"call": 48634, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.2571638822555542, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.398, "qed": 0.8271, "sa": 2.3556}
+{"call": 48635, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2473560571670532, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.399, "qed": 0.8308, "sa": 2.3344}
+{"call": 48636, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.9673788547515869, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.4, "qed": 0.8087, "sa": 1.7985}
+{"call": 48637, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1133480072021484, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.402, "qed": 0.8416, "sa": 1.724}
+{"call": 48638, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.162979245185852, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.403, "qed": 0.8271, "sa": 2.3556}
+{"call": 48639, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2526260614395142, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.404, "qed": 0.8308, "sa": 2.3344}
+{"call": 48640, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1586138010025024, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.406, "qed": 0.8271, "sa": 2.3556}
+{"call": 48641, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.254949927330017, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.407, "qed": 0.8308, "sa": 2.3344}
+{"call": 48642, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2nnc(S)n2C)cc1", "score": -0.7465237975120544, "best_so_far": 0.006140158511698246, "elapsed_sec": 5866.408, "qed": 0.7266, "sa": 2.0322}
+{"call": 48643, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.135733723640442, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.756, "qed": 0.9086, "sa": 1.7685}
+{"call": 48644, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.0374059677124023, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.758, "qed": 0.6106, "sa": 2.1534}
+{"call": 48645, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.2875815629959106, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.76, "qed": 0.8271, "sa": 2.3556}
+{"call": 48646, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1411837339401245, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.761, "qed": 0.8416, "sa": 1.724}
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+{"call": 48648, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.2181904315948486, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.764, "qed": 0.834, "sa": 2.3499}
+{"call": 48649, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.1702725887298584, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.765, "qed": 0.8271, "sa": 2.3556}
+{"call": 48650, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.1629897356033325, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.767, "qed": 0.8271, "sa": 2.3556}
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+{"call": 48655, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2322267293930054, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.773, "qed": 0.8308, "sa": 2.3344}
+{"call": 48656, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1554620265960693, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.775, "qed": 0.8271, "sa": 2.3556}
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+{"call": 48658, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2nnc(S)n2C)cc1", "score": -0.7467381358146667, "best_so_far": 0.006140158511698246, "elapsed_sec": 5868.777, "qed": 0.7266, "sa": 2.0322}
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+{"call": 48686, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.1559237241744995, "best_so_far": 0.006140158511698246, "elapsed_sec": 5872.493, "qed": 0.8271, "sa": 2.3556}
+{"call": 48687, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2435542345046997, "best_so_far": 0.006140158511698246, "elapsed_sec": 5872.494, "qed": 0.8308, "sa": 2.3344}
+{"call": 48688, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.168811321258545, "best_so_far": 0.006140158511698246, "elapsed_sec": 5872.496, "qed": 0.8271, "sa": 2.3556}
+{"call": 48689, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2468008995056152, "best_so_far": 0.006140158511698246, "elapsed_sec": 5872.497, "qed": 0.8308, "sa": 2.3344}
+{"call": 48690, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2nnc(S)n2C)cc1", "score": -0.7193543314933777, "best_so_far": 0.006140158511698246, "elapsed_sec": 5872.498, "qed": 0.7266, "sa": 2.0322}
+{"call": 48691, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1384631395339966, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.494, "qed": 0.9086, "sa": 1.7685}
+{"call": 48692, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.0383061170578003, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.496, "qed": 0.6106, "sa": 2.1534}
+{"call": 48693, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1585958003997803, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.498, "qed": 0.8271, "sa": 2.3556}
+{"call": 48694, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.2981798648834229, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.5, "qed": 0.8416, "sa": 1.724}
+{"call": 48695, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.054854154586792, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.502, "qed": 0.841, "sa": 1.7452}
+{"call": 48696, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.0914400815963745, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.503, "qed": 0.834, "sa": 2.3499}
+{"call": 48697, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.1614766120910645, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.505, "qed": 0.8271, "sa": 2.3556}
+{"call": 48698, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.149112343788147, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.506, "qed": 0.8271, "sa": 2.3556}
+{"call": 48699, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2410461902618408, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.508, "qed": 0.8308, "sa": 2.3344}
+{"call": 48700, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.9890549182891846, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.51, "qed": 0.8087, "sa": 1.7985}
+{"call": 48701, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1533615589141846, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.511, "qed": 0.8416, "sa": 1.724}
+{"call": 48702, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.2826586961746216, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.512, "qed": 0.8271, "sa": 2.3556}
+{"call": 48703, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2328908443450928, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.514, "qed": 0.8308, "sa": 2.3344}
+{"call": 48704, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.2697522640228271, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.515, "qed": 0.8271, "sa": 2.3556}
+{"call": 48705, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.237713098526001, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.517, "qed": 0.8308, "sa": 2.3344}
+{"call": 48706, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2nnc(S)n2C)cc1", "score": -0.7469776272773743, "best_so_far": 0.006140158511698246, "elapsed_sec": 5874.518, "qed": 0.7266, "sa": 2.0322}
+{"call": 48707, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1455961465835571, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.741, "qed": 0.9086, "sa": 1.7685}
+{"call": 48708, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.0374079942703247, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.742, "qed": 0.6106, "sa": 2.1534}
+{"call": 48709, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1471771001815796, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.744, "qed": 0.8271, "sa": 2.3556}
+{"call": 48710, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1400527954101562, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.745, "qed": 0.8416, "sa": 1.724}
+{"call": 48711, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.086911916732788, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.747, "qed": 0.841, "sa": 1.7452}
+{"call": 48712, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.188056468963623, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.748, "qed": 0.834, "sa": 2.3499}
+{"call": 48713, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.1531869173049927, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.749, "qed": 0.8271, "sa": 2.3556}
+{"call": 48714, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.1559332609176636, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.751, "qed": 0.8271, "sa": 2.3556}
+{"call": 48715, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.1970603466033936, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.752, "qed": 0.8308, "sa": 2.3344}
+{"call": 48716, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.9594967365264893, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.753, "qed": 0.8087, "sa": 1.7985}
+{"call": 48717, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1530307531356812, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.755, "qed": 0.8416, "sa": 1.724}
+{"call": 48718, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.1549017429351807, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.756, "qed": 0.8271, "sa": 2.3556}
+{"call": 48719, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2516353130340576, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.757, "qed": 0.8308, "sa": 2.3344}
+{"call": 48720, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.154524326324463, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.759, "qed": 0.8271, "sa": 2.3556}
+{"call": 48721, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2425347566604614, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.76, "qed": 0.8308, "sa": 2.3344}
+{"call": 48722, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2nnc(S)n2C)cc1", "score": -0.7465639114379883, "best_so_far": 0.006140158511698246, "elapsed_sec": 5876.761, "qed": 0.7266, "sa": 2.0322}
+{"call": 48723, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1378735303878784, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.798, "qed": 0.9086, "sa": 1.7685}
+{"call": 48724, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.0390170812606812, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.801, "qed": 0.6106, "sa": 2.1534}
+{"call": 48725, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1588420867919922, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.803, "qed": 0.8271, "sa": 2.3556}
+{"call": 48726, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1456879377365112, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.804, "qed": 0.8416, "sa": 1.724}
+{"call": 48727, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0558559894561768, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.806, "qed": 0.841, "sa": 1.7452}
+{"call": 48728, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.0916014909744263, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.807, "qed": 0.834, "sa": 2.3499}
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+{"call": 48730, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.1531791687011719, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.81, "qed": 0.8271, "sa": 2.3556}
+{"call": 48731, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2294782400131226, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.811, "qed": 0.8308, "sa": 2.3344}
+{"call": 48732, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0501043796539307, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.812, "qed": 0.8087, "sa": 1.7985}
+{"call": 48733, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.1697578430175781, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.813, "qed": 0.8416, "sa": 1.724}
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+{"call": 48735, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.2022640705108643, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.816, "qed": 0.8308, "sa": 2.3344}
+{"call": 48736, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.237209439277649, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.817, "qed": 0.8271, "sa": 2.3556}
+{"call": 48737, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.2435418367385864, "best_so_far": 0.006140158511698246, "elapsed_sec": 5878.819, "qed": 0.8308, "sa": 2.3344}
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+{"call": 48739, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1413383483886719, "best_so_far": 0.006140158511698246, "elapsed_sec": 5880.356, "qed": 0.9086, "sa": 1.7685}
+{"call": 48740, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.039021372795105, "best_so_far": 0.006140158511698246, "elapsed_sec": 5880.359, "qed": 0.6106, "sa": 2.1534}
+{"call": 48741, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1635388135910034, "best_so_far": 0.006140158511698246, "elapsed_sec": 5880.361, "qed": 0.8271, "sa": 2.3556}
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+{"call": 48753, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1", "score": -1.3744500875473022, "best_so_far": 0.006140158511698246, "elapsed_sec": 5880.377, "qed": 0.8308, "sa": 2.3344}
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+{"call": 48759, "smiles": "CCC(N)=O", "score": -2.172325611114502, "best_so_far": 0.006140158511698246, "elapsed_sec": 5881.907, "qed": 0.4617, "sa": 1.8759}
+{"call": 48760, "smiles": "c1ccc(CN2CCNCC2)cc1", "score": -1.8698327541351318, "best_so_far": 0.006140158511698246, "elapsed_sec": 5881.908, "qed": 0.7254, "sa": 1.5828}
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+{"call": 48762, "smiles": "CCC(N)=O", "score": -2.1723783016204834, "best_so_far": 0.006140158511698246, "elapsed_sec": 5881.909, "qed": 0.4617, "sa": 1.8759}
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+{"call": 53472, "smiles": "C[C@@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.7221735715866089, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.734, "qed": 0.6866, "sa": 1.9395}
+{"call": 53473, "smiles": "Cc1noc(-c2ccccc2)n1", "score": -1.8246889114379883, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.735, "qed": 0.6404, "sa": 1.71}
+{"call": 53474, "smiles": "Cc1noc(-c2ccccc2)n1", "score": -1.8246879577636719, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.736, "qed": 0.6404, "sa": 1.71}
+{"call": 53475, "smiles": "c1ccc(-c2ncno2)cc1", "score": -1.9224647283554077, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.737, "qed": 0.6146, "sa": 2.1751}
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+{"call": 53477, "smiles": "CN1CC[NH+](C)CC1", "score": -2.010528087615967, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.739, "qed": 0.4013, "sa": 5.0686}
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+{"call": 53481, "smiles": "C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.7765752077102661, "best_so_far": 0.006140158511698246, "elapsed_sec": 6418.742, "qed": 0.6662, "sa": 3.1837}
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+{"call": 53489, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2059180736541748, "best_so_far": 0.006140158511698246, "elapsed_sec": 6420.64, "qed": 0.7935, "sa": 3.0919}
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+{"call": 53549, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.1045931577682495, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.631, "qed": 0.9013, "sa": 2.853}
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+{"call": 53554, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.008993148803711, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.639, "qed": 0.8027, "sa": 2.127}
+{"call": 53555, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.122882604598999, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.64, "qed": 0.8027, "sa": 2.127}
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+{"call": 53557, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.0063146352767944, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.643, "qed": 0.8027, "sa": 2.127}
+{"call": 53558, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1102747917175293, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.644, "qed": 0.838, "sa": 1.7857}
+{"call": 53559, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9585078358650208, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.645, "qed": 0.8588, "sa": 1.7489}
+{"call": 53560, "smiles": "OCc1ccccc1", "score": -2.0822067260742188, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.647, "qed": 0.5723, "sa": 1.1407}
+{"call": 53561, "smiles": "OCc1ccccc1", "score": -2.082206964492798, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.647, "qed": 0.5723, "sa": 1.1407}
+{"call": 53562, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -0.961447536945343, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.648, "qed": 0.7212, "sa": 1.7993}
+{"call": 53563, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1O)c1ccc(F)cc1", "score": -1.122279405593872, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.649, "qed": 0.7023, "sa": 1.6106}
+{"call": 53564, "smiles": "Cc1ccc(C(=O)N[C@H](C)CCc2ccc(Cl)cc2)cc1", "score": -1.4256176948547363, "best_so_far": 0.006140158511698246, "elapsed_sec": 6429.651, "qed": 0.8711, "sa": 2.0097}
+{"call": 53565, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.1080437898635864, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.776, "qed": 0.9013, "sa": 2.853}
+{"call": 53566, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2409398555755615, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.778, "qed": 0.9137, "sa": 2.8431}
+{"call": 53567, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)o1", "score": -1.3175139427185059, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.779, "qed": 0.8037, "sa": 2.1035}
+{"call": 53568, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)[nH]1", "score": -1.121598482131958, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.781, "qed": 0.7765, "sa": 2.3588}
+{"call": 53569, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.012277364730835, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.782, "qed": 0.8027, "sa": 2.127}
+{"call": 53570, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.0063127279281616, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.784, "qed": 0.8027, "sa": 2.127}
+{"call": 53571, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.012267827987671, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.785, "qed": 0.8027, "sa": 2.127}
+{"call": 53572, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.1125119924545288, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.786, "qed": 0.8027, "sa": 2.127}
+{"call": 53573, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.1190309524536133, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.788, "qed": 0.8027, "sa": 2.127}
+{"call": 53574, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.094652533531189, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.789, "qed": 0.838, "sa": 1.7857}
+{"call": 53575, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9723065495491028, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.79, "qed": 0.8588, "sa": 1.7489}
+{"call": 53576, "smiles": "OCc1ccccc1", "score": -2.082206964492798, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.792, "qed": 0.5723, "sa": 1.1407}
+{"call": 53577, "smiles": "OCc1ccccc1", "score": -2.0822067260742188, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.792, "qed": 0.5723, "sa": 1.1407}
+{"call": 53578, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -1.0634313821792603, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.793, "qed": 0.7212, "sa": 1.7993}
+{"call": 53579, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1O)c1ccc(F)cc1", "score": -1.122283697128296, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.794, "qed": 0.7023, "sa": 1.6106}
+{"call": 53580, "smiles": "Cc1ccc(C(=O)N[C@H](C)CCc2ccc(Cl)cc2)cc1", "score": -1.2601524591445923, "best_so_far": 0.006140158511698246, "elapsed_sec": 6431.796, "qed": 0.8711, "sa": 2.0097}
+{"call": 53581, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.2373769283294678, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.641, "qed": 0.9013, "sa": 2.853}
+{"call": 53582, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.236156940460205, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.643, "qed": 0.9137, "sa": 2.8431}
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+{"call": 53587, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.0090036392211914, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.65, "qed": 0.8027, "sa": 2.127}
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+{"call": 53590, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1102502346038818, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.653, "qed": 0.838, "sa": 1.7857}
+{"call": 53591, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9722986817359924, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.655, "qed": 0.8588, "sa": 1.7489}
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+{"call": 53593, "smiles": "OCc1ccccc1", "score": -2.0822067260742188, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.657, "qed": 0.5723, "sa": 1.1407}
+{"call": 53594, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -0.9614676237106323, "best_so_far": 0.006140158511698246, "elapsed_sec": 6433.658, "qed": 0.7212, "sa": 1.7993}
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+{"call": 53597, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.1075531244277954, "best_so_far": 0.006140158511698246, "elapsed_sec": 6435.577, "qed": 0.9013, "sa": 2.853}
+{"call": 53598, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.199965238571167, "best_so_far": 0.006140158511698246, "elapsed_sec": 6435.579, "qed": 0.9137, "sa": 2.8431}
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+{"call": 53610, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -0.9614695906639099, "best_so_far": 0.006140158511698246, "elapsed_sec": 6435.594, "qed": 0.7212, "sa": 1.7993}
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+{"call": 53614, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2400389909744263, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.12, "qed": 0.9137, "sa": 2.8431}
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+{"call": 53623, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9722993969917297, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.132, "qed": 0.8588, "sa": 1.7489}
+{"call": 53624, "smiles": "OCc1ccccc1", "score": -2.082206964492798, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.133, "qed": 0.5723, "sa": 1.1407}
+{"call": 53625, "smiles": "OCc1ccccc1", "score": -2.082206964492798, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.134, "qed": 0.5723, "sa": 1.1407}
+{"call": 53626, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -0.9613910913467407, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.135, "qed": 0.7212, "sa": 1.7993}
+{"call": 53627, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1O)c1ccc(F)cc1", "score": -1.1224761009216309, "best_so_far": 0.006140158511698246, "elapsed_sec": 6438.136, "qed": 0.7023, "sa": 1.6106}
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+{"call": 53629, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.111296534538269, "best_so_far": 0.006140158511698246, "elapsed_sec": 6440.13, "qed": 0.9013, "sa": 2.853}
+{"call": 53630, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2395204305648804, "best_so_far": 0.006140158511698246, "elapsed_sec": 6440.132, "qed": 0.9137, "sa": 2.8431}
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+{"call": 53722, "smiles": "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H](c2ccccc2)C1", "score": -1.162644386291504, "best_so_far": 0.006140158511698246, "elapsed_sec": 6450.999, "qed": 0.8321, "sa": 2.8147}
+{"call": 53723, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H](c2ccccc2)C1", "score": -1.170082688331604, "best_so_far": 0.006140158511698246, "elapsed_sec": 6451.0, "qed": 0.8321, "sa": 2.8147}
+{"call": 53724, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](c2ccccc2)C1", "score": -1.136061668395996, "best_so_far": 0.006140158511698246, "elapsed_sec": 6451.002, "qed": 0.8321, "sa": 2.8147}
+{"call": 53725, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](c2ccccc2)C1", "score": -1.2910265922546387, "best_so_far": 0.006140158511698246, "elapsed_sec": 6451.003, "qed": 0.8321, "sa": 2.8147}
+{"call": 53726, "smiles": "CC1CCN(C(=O)C(=O)NCc2ccc(O)cc2)CC1", "score": -1.4790202379226685, "best_so_far": 0.006140158511698246, "elapsed_sec": 6451.004, "qed": 0.7991, "sa": 1.9995}
+{"call": 53727, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.239136815071106, "best_so_far": 0.006140158511698246, "elapsed_sec": 6451.006, "qed": 0.8411, "sa": 2.4446}
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+{"call": 56806, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046394109725952, "best_so_far": 0.006140158511698246, "elapsed_sec": 6813.332, "qed": 0.3874, "sa": 5.3523}
+{"call": 56807, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046395778656006, "best_so_far": 0.006140158511698246, "elapsed_sec": 6813.333, "qed": 0.3874, "sa": 5.3523}
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+{"call": 56810, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.515244960784912, "best_so_far": 0.006140158511698246, "elapsed_sec": 6813.337, "qed": 0.9076, "sa": 3.0089}
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+{"call": 56818, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccn3)CC2)ccc1Cl", "score": -1.0561720132827759, "best_so_far": 0.006140158511698246, "elapsed_sec": 6813.348, "qed": 0.9266, "sa": 3.3407}
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+{"call": 57712, "smiles": "CC1=NC(C(=O)N[C@H]2CCNC2)=C1", "score": -1.7572486400604248, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.418, "qed": 0.6177, "sa": 3.4295}
+{"call": 57713, "smiles": "C[NH+]1CCNCC1", "score": -2.091214418411255, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.419, "qed": 0.3644, "sa": 5.6121}
+{"call": 57714, "smiles": "COc1ccc(CCC(N)=O)cc1", "score": -1.8368594646453857, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.42, "qed": 0.7524, "sa": 1.4399}
+{"call": 57715, "smiles": "C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.7313957214355469, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.421, "qed": 0.6662, "sa": 3.1837}
+{"call": 57716, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.422, "qed": 0.4426, "sa": 1.0}
+{"call": 57717, "smiles": "NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.706671953201294, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.422, "qed": 0.6776, "sa": 3.5021}
+{"call": 57718, "smiles": "C[C@@H](O)CNC=O", "score": -2.1192424297332764, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.424, "qed": 0.4553, "sa": 3.4029}
+{"call": 57719, "smiles": "OCc1ccc(Cl)cc1", "score": -1.9244062900543213, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.424, "qed": 0.6345, "sa": 1.3227}
+{"call": 57720, "smiles": "CN1CC[NH+](C)CC1", "score": -2.0112996101379395, "best_so_far": 0.006140158511698246, "elapsed_sec": 6930.425, "qed": 0.4013, "sa": 5.0686}
+{"call": 57721, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.853411078453064, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.224, "qed": 0.8742, "sa": 1.7141}
+{"call": 57722, "smiles": "Clc1ccccc1", "score": -2.043942928314209, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.227, "qed": 0.4834, "sa": 1.0}
+{"call": 57723, "smiles": "NC(=O)C1(c2ccc(F)cc2)CCCC1", "score": -1.6744415760040283, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.227, "qed": 0.7927, "sa": 2.0773}
+{"call": 57724, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1914432048797607, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.229, "qed": 0.8458, "sa": 1.5803}
+{"call": 57725, "smiles": "CCCCc1nc(C(=O)N2CC[C@@](C)(c3ccccc3)C2)no1", "score": -1.3708183765411377, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.23, "qed": 0.8502, "sa": 2.9955}
+{"call": 57726, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4655886888504028, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.231, "qed": 0.8651, "sa": 3.2601}
+{"call": 57727, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.3327544927597046, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.233, "qed": 0.7596, "sa": 3.1977}
+{"call": 57728, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)n[nH]1", "score": -1.0123335123062134, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.234, "qed": 0.9061, "sa": 2.6772}
+{"call": 57729, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "score": -1.2897599935531616, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.235, "qed": 0.8289, "sa": 2.926}
+{"call": 57730, "smiles": "COc1ccc(CCC(=O)Nc2cc(C)nc(Br)c2)cc1", "score": -1.1770634651184082, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.237, "qed": 0.8371, "sa": 2.0072}
+{"call": 57731, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1506479978561401, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.238, "qed": 0.89, "sa": 3.1121}
+{"call": 57732, "smiles": "O=C(Nc1cccc(Br)c1)[C@H]1CCN(c2ccccc2)C1=O", "score": -1.0643181800842285, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.24, "qed": 0.8539, "sa": 2.3929}
+{"call": 57733, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.4993839263916016, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.241, "qed": 0.8888, "sa": 2.9475}
+{"call": 57734, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.205467939376831, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.242, "qed": 0.8492, "sa": 2.1915}
+{"call": 57735, "smiles": "Clc1ccc(COc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1260309219360352, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.244, "qed": 0.5176, "sa": 1.5168}
+{"call": 57736, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.4054526090621948, "best_so_far": 0.006140158511698246, "elapsed_sec": 6932.245, "qed": 0.9076, "sa": 3.056}
+{"call": 57737, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8480345010757446, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.298, "qed": 0.8742, "sa": 1.7141}
+{"call": 57738, "smiles": "Clc1ccccc1", "score": -2.043942928314209, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.3, "qed": 0.4834, "sa": 1.0}
+{"call": 57739, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1", "score": -1.4448150396347046, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.301, "qed": 0.8821, "sa": 1.9092}
+{"call": 57740, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1946310997009277, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.302, "qed": 0.8458, "sa": 1.5803}
+{"call": 57741, "smiles": "CCCCc1nc(C(=O)N2CC[C@@](C)(c3ccccc3)C2)no1", "score": -1.2321937084197998, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.304, "qed": 0.8502, "sa": 2.9955}
+{"call": 57742, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4685890674591064, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.306, "qed": 0.8651, "sa": 3.2601}
+{"call": 57743, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.2953336238861084, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.307, "qed": 0.7596, "sa": 3.1977}
+{"call": 57744, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)n[nH]1", "score": -1.0123296976089478, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.309, "qed": 0.9061, "sa": 2.6772}
+{"call": 57745, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "score": -1.2874881029129028, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.31, "qed": 0.8289, "sa": 2.926}
+{"call": 57746, "smiles": "COc1ccc(CCC(=O)Nc2cc(C)nc(Br)c2)cc1", "score": -1.3159306049346924, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.311, "qed": 0.8371, "sa": 2.0072}
+{"call": 57747, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1463124752044678, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.313, "qed": 0.89, "sa": 3.1121}
+{"call": 57748, "smiles": "O=C(Nc1cccc(Br)c1)[C@H]1CCN(c2ccccc2)C1=O", "score": -1.0643310546875, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.314, "qed": 0.8539, "sa": 2.3929}
+{"call": 57749, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.5023850202560425, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.315, "qed": 0.8888, "sa": 2.9475}
+{"call": 57750, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2053649425506592, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.317, "qed": 0.8492, "sa": 2.1915}
+{"call": 57751, "smiles": "Clc1ccc(COc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1260340213775635, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.319, "qed": 0.5176, "sa": 1.5168}
+{"call": 57752, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.3888404369354248, "best_so_far": 0.006140158511698246, "elapsed_sec": 6934.32, "qed": 0.9076, "sa": 3.056}
+{"call": 57753, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8480395674705505, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.775, "qed": 0.8742, "sa": 1.7141}
+{"call": 57754, "smiles": "O=CNC[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -1.7192518711090088, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.777, "qed": 0.7815, "sa": 2.3385}
+{"call": 57755, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1", "score": -1.4404282569885254, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.779, "qed": 0.8821, "sa": 1.9092}
+{"call": 57756, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1905629634857178, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.78, "qed": 0.8458, "sa": 1.5803}
+{"call": 57757, "smiles": "CCCCc1nc(C(=O)N2CC[C@@](C)(c3ccccc3)C2)no1", "score": -1.232140302658081, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.782, "qed": 0.8502, "sa": 2.9955}
+{"call": 57758, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4696608781814575, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.783, "qed": 0.8651, "sa": 3.2601}
+{"call": 57759, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.1605634689331055, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.785, "qed": 0.7596, "sa": 3.1977}
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+{"call": 57762, "smiles": "COc1ccc(CCC(=O)Nc2cc(C)nc(Br)c2)cc1", "score": -1.1816909313201904, "best_so_far": 0.006140158511698246, "elapsed_sec": 6936.789, "qed": 0.8371, "sa": 2.0072}
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+{"call": 57778, "smiles": "COc1ccc(CCC(=O)Nc2cc(C)nc(Br)c2)cc1", "score": -1.3159160614013672, "best_so_far": 0.006140158511698246, "elapsed_sec": 6939.078, "qed": 0.8371, "sa": 2.0072}
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+{"call": 57781, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.5011019706726074, "best_so_far": 0.006140158511698246, "elapsed_sec": 6939.082, "qed": 0.8888, "sa": 2.9475}
+{"call": 57782, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2045173645019531, "best_so_far": 0.006140158511698246, "elapsed_sec": 6939.084, "qed": 0.8492, "sa": 2.1915}
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+{"call": 57790, "smiles": "CC(C)[C@H](C)C(N)=O", "score": -1.940171480178833, "best_so_far": 0.006140158511698246, "elapsed_sec": 6940.732, "qed": 0.567, "sa": 2.8119}
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