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bandit_ensemble_cvar/README.md

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+# bandit_ensemble_cvar
+
+## Summary
+- **Best FA**: +1.0095
+- **Oracle calls**: 345
+- **Wall time**: 4 hours
+- **Epochs**: 321
+
+## Algorithm: Multi-Fidelity UCB Bandit (per-candidate uncertainty)
+Each epoch:
+1. Generate M=500 candidates from DDPP model
+2. Encode all with backbone → get per-candidate (μ_i, σ_i) from ensemble of 10 MLPs
+3. Compute UCB_i = μ_i + z·σ_i  (z=1.96)
+4. Loop (up to K=25 oracle calls):
+   - Evaluate candidate with highest UCB using FA oracle
+   - Update best_fa_running
+   - Eliminate: remove all candidates where μ_i + z·σ_i < best_fa_running
+5. Fine-tune DDPP on all accumulated FA data (CVaR tau=80th pct, 50 gradient steps)
+6. Retrain ensemble (10 MLPs, 100 epochs each) on all accumulated data
+
+Key property: bandit naturally uses << K oracle calls when candidates are confidently mediocre.
+High-σ candidates (ensemble disagrees) survive elimination longer — exploration via uncertainty.
+
+## Config
+- selection: bandit_ensemble
+- M=500, K=25 (max calls/epoch), bandit_z=1.96
+- tau_mode=cvar, tau_quantile=0.80 (top 20% for DDPP reward)
+- reward_shift=3.0, beta=1.0, lr=5e-5, lr_logz=5e-4
+- n_ensemble=10, ensemble_epochs=100, ensemble_hidden=256
+- ddpp_steps_per_epoch=50, wall_budget_sec=14400 (4hr)
+
+## Files
+- active_loop_log.jsonl: epoch-level log (epoch, n_oracle_calls, f_star, rho, sigma, tau, epoch_fa_scores)
+- oracle_progress.csv: clean CSV of oracle_calls vs f_star progression (for plotting)
+- results.json: final summary (f_star, best_smiles, all_pairs, history)
+
+## Notes
+- Ran 321 epochs but only 345 total oracle calls (avg ~1.07 calls/epoch vs max 25)
+- Elimination kicks in aggressively once f_star gets high — ensemble confidently rules out bad candidates
+- This is the best result across all methods tested

bandit_ensemble_cvar/oracle_progress.csv

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bandit_global_cvar/README.md

@@ -0,0 +1,39 @@
+# bandit_global_cvar
+
+## Summary
+- **Best FA**: +0.6508
+- **Oracle calls**: 365
+- **Wall time**: 4 hours
+- **Epochs**: 288
+
+## Algorithm: Multi-Fidelity UCB Bandit (global uncertainty)
+Same as bandit_ensemble but uses a single global σ instead of per-candidate σ:
+1. Generate M=500 candidates from DDPP model
+2. Encode all with backbone → get per-candidate μ_i from ensemble mean
+3. sigma_global = std(FA_score - ensemble_mu) across all accumulated pairs (updated each epoch)
+   - Initialized to 0.2 before first ensemble training
+4. UCB_i = μ_i + z·σ_global  (same σ for every candidate)
+5. Evaluate in UCB=μ order (since σ is constant, UCB reduces to pure μ ranking)
+6. Eliminate: remove candidates where μ_i + z·σ_global < best_fa_running
+
+Key difference from bandit_ensemble: no per-candidate exploration.
+Confidently mediocre (low μ, low σ) and uncertainly mediocre (low μ, high σ) are treated identically.
+Only the μ ranking matters for evaluation order.
+
+## Config
+- selection: bandit_global
+- M=500, K=25 (max calls/epoch), bandit_z=1.96
+- tau_mode=cvar, tau_quantile=0.80
+- reward_shift=3.0, beta=1.0, lr=5e-5, lr_logz=5e-4
+- n_ensemble=10, ensemble_epochs=100
+- ddpp_steps_per_epoch=50, wall_budget_sec=14400 (4hr)
+
+## Files
+- active_loop_log.jsonl: epoch-level log
+- oracle_progress.csv: oracle_calls vs f_star progression
+- results.json: final summary
+
+## Notes
+- 288 epochs, 365 total oracle calls (avg ~1.27 calls/epoch)
+- Outperforms thompson_cvar (+0.494) with 13x fewer oracle calls
+- Underperforms bandit_ensemble (+1.010) — per-candidate σ matters for finding surprising candidates

bandit_global_cvar/active_loop_log.jsonl

@@ -0,0 +1,288 @@
+{"epoch": 0, "f_star": -0.9636642336845398, "best_smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "n_oracle_calls": 24, "mean_sigma": NaN, "spearman_rho": 1.0, "tau": -1.013553524017334, "elapsed_sec": 52.85277009010315, "epoch_fa_scores": [-1.7075567245483398, -1.5967504978179932, -1.213276982307434, -1.5286972522735596, -1.2419312000274658, -1.1986523866653442, -1.066215991973877, -1.2214980125427246, -1.3694579601287842, -1.0128130912780762, -1.1979949474334717, -1.2966690063476562, -0.9636642336845398, -1.4859764575958252, -1.378800630569458, -1.559977412223816, -1.2328864336013794, -1.0140471458435059, -1.0041656494140625, -1.1475540399551392, -0.9830382466316223, -1.1945099830627441, -0.9934289455413818, -1.1148028373718262]}
+{"epoch": 1, "f_star": -0.7103185653686523, "best_smiles": "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Br)nc1", "n_oracle_calls": 25, "mean_sigma": 0.0088297538459301, "spearman_rho": 0.9999999999999999, "tau": -1.0110836029052734, "elapsed_sec": 51.60222601890564, "epoch_fa_scores": [-0.7103185653686523]}
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+{"epoch": 3, "f_star": -0.37805038690567017, "best_smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "n_oracle_calls": 27, "mean_sigma": 0.008457704447209835, "spearman_rho": 0.9999999999999999, "tau": -0.995576286315918, "elapsed_sec": 50.225162506103516, "epoch_fa_scores": [-0.37805038690567017]}
+{"epoch": 4, "f_star": -0.37805038690567017, "best_smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "n_oracle_calls": 28, "mean_sigma": 0.009632996283471584, "spearman_rho": 0.9999999999999999, "tau": -0.9871945261955261, "elapsed_sec": 50.71091985702515, "epoch_fa_scores": [-0.3945995569229126]}
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bandit_ts_upper_cvar/active_loop_log.jsonl

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+{"epoch": 264, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.031056014820933342, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 46.691065311431885, "epoch_fa_scores": []}
+{"epoch": 265, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.040712326765060425, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 48.69621920585632, "epoch_fa_scores": []}
+{"epoch": 266, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03534543886780739, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 44.06491947174072, "epoch_fa_scores": []}
+{"epoch": 267, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.029050452634692192, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 46.95441222190857, "epoch_fa_scores": []}
+{"epoch": 268, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.04200118035078049, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 46.184659004211426, "epoch_fa_scores": []}
+{"epoch": 269, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.049267251044511795, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 44.504685163497925, "epoch_fa_scores": []}
+{"epoch": 270, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03379964828491211, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 50.62457036972046, "epoch_fa_scores": []}
+{"epoch": 271, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03905138000845909, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 50.80084705352783, "epoch_fa_scores": []}
+{"epoch": 272, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03617576137185097, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 49.41494131088257, "epoch_fa_scores": []}
+{"epoch": 273, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.041907552629709244, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 51.349010705947876, "epoch_fa_scores": []}
+{"epoch": 274, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03551437333226204, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 49.260985136032104, "epoch_fa_scores": []}
+{"epoch": 275, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.05832700431346893, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 48.502023696899414, "epoch_fa_scores": []}
+{"epoch": 276, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.0402475968003273, "spearman_rho": 0.7714285714285715, "tau": -0.6740162372589111, "elapsed_sec": 53.211185455322266, "epoch_fa_scores": []}
+{"epoch": 277, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.02742398902773857, "spearman_rho": 0.8857142857142858, "tau": -0.6740162372589111, "elapsed_sec": 49.37518572807312, "epoch_fa_scores": []}
+{"epoch": 278, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.029350418597459793, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 50.62647366523743, "epoch_fa_scores": []}
+{"epoch": 279, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.08591897785663605, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 51.05891680717468, "epoch_fa_scores": []}
+{"epoch": 280, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.050857603549957275, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 47.400635719299316, "epoch_fa_scores": []}
+{"epoch": 281, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.07575053721666336, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 46.03801226615906, "epoch_fa_scores": []}
+{"epoch": 282, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.03816055878996849, "spearman_rho": 1.0, "tau": -0.6740162372589111, "elapsed_sec": 53.012654542922974, "epoch_fa_scores": []}
+{"epoch": 283, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.036531101912260056, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 53.98071479797363, "epoch_fa_scores": []}
+{"epoch": 284, "f_star": -0.09684834629297256, "best_smiles": "Cc1nn(-c2ccc(Br)c(Cl)c2)c(Cc2ccc(F)cc2)c1Br", "n_oracle_calls": 31, "mean_sigma": 0.04262596368789673, "spearman_rho": 0.942857142857143, "tau": -0.6740162372589111, "elapsed_sec": 52.05855202674866, "epoch_fa_scores": []}

beam_cvar/README.md

@@ -0,0 +1,23 @@
+# beam_cvar
+
+## Summary
+- **Best FA**: +0.330
+- **Oracle calls**: 4,358
+- **Wall time**: 4 hours
+- **Epochs**: 191
+
+## Algorithm: Beam Search Active Loop
+1. Beam search of width=8, guided by ensemble mean μ (deterministic scoring)
+2. Beam produces K=25 candidates per epoch directly (no separate Thompson selection)
+3. Evaluate K with FA oracle, CVaR fine-tune DDPP, retrain ensemble
+
+Key difference from thompson_cvar: search is directed by μ deterministically.
+No per-candidate exploration — always prunes toward ensemble mean.
+
+## Config
+- selection: beam, K=25, beam_width=8
+- tau_mode=cvar, tau_quantile=0.80, ddpp_steps_per_epoch=50
+- wall_budget_sec=14400 (4hr)
+
+## Files
+- active_loop_log.jsonl, oracle_progress.csv, results.json

beam_search_fa_old/README.md

@@ -0,0 +1,17 @@
+# beam_search_fa_old
+
+## Summary
+- **Best FA**: -0.619
+- **Oracle calls**: 40,000 (reward_calls from metrics.json)
+- **Method**: Beam search guided by FA oracle directly (old run, pre-surrogate)
+
+## Algorithm
+Beam search where the forward_op is FA oracle. No surrogate, no ensemble.
+Old baseline run — every beam scoring step calls FA.
+
+## Notes
+- oracle_timeline.jsonl only has 100 final entries; true count = 40,000 in metrics.json
+- Source: ml-login6
+
+## Files
+- oracle_timeline.jsonl (100 entries only), metrics.json

beam_search_fa_old/metrics.json

@@ -0,0 +1,25 @@
+{
+  "method": "beam_search_fa",
+  "sampler": "beam_search",
+  "finetune": "none",
+  "guide_reward": "flash_affinity",
+  "start_time": "2026-03-24T05:47:51.298109",
+  "end_time": "2026-03-24T07:55:18.250041",
+  "wall_sec": 7646.95,
+  "reward_calls": 40000,
+  "forward_passes": 1500000,
+  "validity": 1.0,
+  "uniqueness": 1.0,
+  "qed_mean": 0.6275269443808548,
+  "qed_top10": 0.8275323565861321,
+  "qed_max": 0.9184199310475777,
+  "num_samples": 100,
+  "sampler_beam_width": 100,
+  "sampler_branching_factor": 100,
+  "sampler_elite_buffer_size": 200,
+  "sampler_diversity_penalty": 0.1,
+  "oracle_mean": -0.7831,
+  "oracle_top10": -0.6831,
+  "oracle_best": -0.6185,
+  "oracle_n_scored": 78
+}

beam_search_fa_old/oracle_timeline.jsonl

@@ -0,0 +1,100 @@
+{"call": 1, "smiles": "O=C1CCOc2ccc(cc2)N1", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7655.063, "wall_sec_after": 7655.938}
+{"call": 2, "smiles": "O=C1NCc2ccc1cc2", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7655.938, "wall_sec_after": 7656.373}
+{"call": 3, "smiles": "O=c1[nH]c2ccc1cc2", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7656.373, "wall_sec_after": 7656.705}
+{"call": 4, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1C[C@H]2CC[C@H]1[NH2+]C2", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7656.705, "wall_sec_after": 7681.436}
+{"call": 5, "smiles": "Cc1ncsc1CCNC(=O)C12CC3CC(C3)(C1)C2", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7681.436, "wall_sec_after": 7683.677}
+{"call": 6, "smiles": "Cc1ccc(C(=O)N2C[C@@H]3CC[C@@H](C2)N3c2ccc(C)cc2)cc1", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7683.677, "wall_sec_after": 7699.331}
+{"call": 7, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@H]3CC[C@@H](C3)C2)cc1", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7699.331, "wall_sec_after": 7707.538}
+{"call": 8, "smiles": "O=C(c1ccc(F)cc1)N1C[C@H]2CCN(c3nc4ccccc4s3)[C@H]1C2", "score": null, "best_so_far": null, "top10_mean": null, "wall_sec_before": 7707.538, "wall_sec_after": 7719.727}
+{"call": 9, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc#ccc3)CC2)c(C)c1", "score": -1.2944809198379517, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7719.727, "wall_sec_after": 7722.534}
+{"call": 10, "smiles": "O=C1c2ccc(c(OCO)c2)CCCC2(c3ccccc3)CCN1C2", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7722.534, "wall_sec_after": 7739.864}
+{"call": 11, "smiles": "CCCc1cc2ccc1CCCCC1CN(CCN1)C2=O", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7739.865, "wall_sec_after": 7754.808}
+{"call": 12, "smiles": "O=C(c1ccc(F)cc1)N1C[C@@H]2CC[C@@H]1CN2c1nc2ccccc2s1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7754.808, "wall_sec_after": 7762.328}
+{"call": 13, "smiles": "Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CCN3c2nc3ccccc3s2)cc1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7762.328, "wall_sec_after": 7775.604}
+{"call": 14, "smiles": "Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CN(c2nc4ccccc4s2)C3)cc1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7775.604, "wall_sec_after": 7788.097}
+{"call": 15, "smiles": "O=C(c1ccc(F)cc1F)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7788.097, "wall_sec_after": 7792.709}
+{"call": 16, "smiles": "O=C(c1ccc(F)cc1O)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7792.709, "wall_sec_after": 7797.44}
+{"call": 17, "smiles": "O=C(c1ccc(F)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7797.44, "wall_sec_after": 7808.622}
+{"call": 18, "smiles": "O=C(c1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7808.622, "wall_sec_after": 7819.197}
+{"call": 19, "smiles": "Cc1ccc(C(=O)N2C[C@H]3CCN(c4nc5ccccc5s4)[C@H]2C3)cc1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7819.197, "wall_sec_after": 7831.76}
+{"call": 20, "smiles": "Cc1cc(F)ccc1C(=O)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7831.76, "wall_sec_after": 7836.741}
+{"call": 21, "smiles": "Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nc3ccccc3s2)c(O)c1", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7836.741, "wall_sec_after": 7842.199}
+{"call": 22, "smiles": "O=C(c1ccc(O)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7842.199, "wall_sec_after": 7853.536}
+{"call": 23, "smiles": "O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@@H]1CN(c1nc3ccccc3s1)C2", "score": null, "best_so_far": -1.2944809198379517, "top10_mean": -1.2944809198379517, "wall_sec_before": 7853.536, "wall_sec_after": 7864.865}
+{"call": 24, "smiles": "Cc1cc(C)c2c(c1)-c1cccccsc(n1)N1CCN(CC1)C2=O", "score": -0.6184837222099304, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7864.865, "wall_sec_after": 7864.989}
+{"call": 25, "smiles": "O=C(c1cc2ccccc2s1)N1CCN(c2ncc(Cl)c(Cl)c2Cl)CC1", "score": -0.6588080525398254, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7864.989, "wall_sec_after": 7865.077}
+{"call": 26, "smiles": "Cc1nc(C)c(Br)c(N2CCN(C(=O)c3nc4ccccc4s3)CC2)n1", "score": -0.6571394205093384, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.077, "wall_sec_after": 7865.173}
+{"call": 27, "smiles": "O=C(c1nc2ccccc2s1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1", "score": -0.7514482736587524, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.173, "wall_sec_after": 7865.266}
+{"call": 28, "smiles": "O=C(c1cc(Cl)c(F)cc1Br)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.7577521800994873, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.266, "wall_sec_after": 7865.363}
+{"call": 29, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Br)cc3s2)CC1", "score": -0.7135841846466064, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.363, "wall_sec_after": 7865.454}
+{"call": 30, "smiles": "O=C(c1nc2ccccc2s1)N1CCN(c2cc(Br)cc(I)c2O)CC1", "score": -0.7124983668327332, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.454, "wall_sec_after": 7865.554}
+{"call": 31, "smiles": "O=C(c1nc2ccccc2s1)N1CCN(c2cc(I)c(F)cc2F)CC1", "score": -0.7104150056838989, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.554, "wall_sec_after": 7865.651}
+{"call": 32, "smiles": "O=C(c1cc(F)c(Br)cc1F)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.7105491757392883, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.651, "wall_sec_after": 7865.745}
+{"call": 33, "smiles": "O=C(c1cc2ccccc2s1)N1CCN(c2ncc(F)c(Cl)c2Cl)CC1", "score": -0.7235311269760132, "best_so_far": -0.6184837222099304, "top10_mean": -0.6184837222099304, "wall_sec_before": 7865.745, "wall_sec_after": 7865.836}
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+{"call": 100, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.7879973649978638, "best_so_far": -0.6184837222099304, "top10_mean": -0.6830682754516602, "wall_sec_before": 7872.371, "wall_sec_after": 7872.466}

beam_search_fa_old/samples.csv

@@ -0,0 +1,101 @@
+smiles
+O=C1CCOc2ccc(cc2)N1
+O=C1NCc2ccc1cc2
+O=c1[nH]c2ccc1cc2
+O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1C[C@H]2CC[C@H]1[NH2+]C2
+Cc1ncsc1CCNC(=O)C12CC3CC(C3)(C1)C2
+Cc1ccc(C(=O)N2C[C@@H]3CC[C@@H](C2)N3c2ccc(C)cc2)cc1
+CC(=O)Nc1ccc(C(=O)N2C[C@H]3CC[C@@H](C3)C2)cc1
+O=C(c1ccc(F)cc1)N1C[C@H]2CCN(c3nc4ccccc4s3)[C@H]1C2
+Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc#ccc3)CC2)c(C)c1
+O=C1c2ccc(c(OCO)c2)CCCC2(c3ccccc3)CCN1C2
+CCCc1cc2ccc1CCCCC1CN(CCN1)C2=O
+O=C(c1ccc(F)cc1)N1C[C@@H]2CC[C@@H]1CN2c1nc2ccccc2s1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CCN3c2nc3ccccc3s2)cc1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CN(c2nc4ccccc4s2)C3)cc1
+O=C(c1ccc(F)cc1F)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1
+O=C(c1ccc(F)cc1O)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1
+O=C(c1ccc(F)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2
+O=C(c1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2
+Cc1ccc(C(=O)N2C[C@H]3CCN(c4nc5ccccc5s4)[C@H]2C3)cc1
+Cc1cc(F)ccc1C(=O)N1C[C@@H]2C[C@@H]1CN2c1nc2ccccc2s1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nc3ccccc3s2)c(O)c1
+O=C(c1ccc(O)cc1)N1C[C@H]2C[C@H]1CN(c1nc3ccccc3s1)C2
+O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@@H]1CN(c1nc3ccccc3s1)C2
+Cc1cc(C)c2c(c1)-c1cccccsc(n1)N1CCN(CC1)C2=O
+O=C(c1cc2ccccc2s1)N1CCN(c2ncc(Cl)c(Cl)c2Cl)CC1
+Cc1nc(C)c(Br)c(N2CCN(C(=O)c3nc4ccccc4s3)CC2)n1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
+O=C(c1cc(Cl)c(F)cc1Br)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Br)cc3s2)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Br)cc(I)c2O)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(I)c(F)cc2F)CC1
+O=C(c1cc(F)c(Br)cc1F)N1CCc2nc(-c3ccccc3)sc2C1
+O=C(c1cc2ccccc2s1)N1CCN(c2ncc(F)c(Cl)c2Cl)CC1
+Cc1nc(C)c(Br)c(N2CCN(C(=O)c3cc4ccccc4s3)CC2)n1
+O=C(c1ccc(Br)cc1Br)N1CCN(c2nc3cc(F)ccc3s2)CC1
+O=C(c1c(F)cc(Cl)cc1Cl)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1cc(I)cc(Cl)c1O)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1ccc(Br)cc1Cl)N1CCn2nc(-c3cccc(F)c3)nc2C1
+O=C(c1cc2ccccc2s1)N1CCN(c2c(Cl)cc(Cl)cc2Cl)CC1
+O=C(c1ccc(Cl)cc1Br)N1CCn2nc(-c3cccc(F)c3)nc2C1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Br)cc(Cl)c2[O-])CC1
+Cc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(Br)cc1Cl
+O=C(c1cc(F)c(Br)cc1F)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2c(F)cc(Br)cc2F)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Br)cc(Br)c2O)CC1
+O=C(c1cc(Br)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1cc(Br)cc(Cl)c1O)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
+Cn1nc(C(=O)N2CCCC2C(O)=Nc2ccc(Cl)c(Cl)c2)c2ccccc21
+O=C(c1cc(Cl)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1
+Nc1cc(F)c(Br)cc1C(=O)N1CCN(c2nc3ccccc3s2)CC1
+O=C1c2ccc(Cl)cc2C2=CC=CC=CC(=O)N(CC2)C2CCN1CC2
+O=C(c1ccc(Cl)cc1Br)N1CCc2nc(-c3cccc(F)c3)nn2C1
+O=C(c1ccc(F)cc1Br)N1CCN(c2nc3cc(Cl)ccc3s2)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Br)cc(Cl)c2O)CC1
+O=C(c1cc(F)c(F)cc1F)N1CCc2sc(-c3ccccc3)nc2C1
+O=C(c1ccc(Cl)cc1Br)N1CCN(c2nc3ccc(F)cc3s2)CC1
+O=C(c1cc(Cl)cc(Br)c1O)N1CCN(c2nc3ccccc3s2)CC1
+Cc1nc(C)c(C)c(N2CCN(C(=O)c3nc4ccccc4s3)CC2)n1
+O=C(c1ccc(Br)cc1Cl)N1CCC(n2nnc3ccccc3c2=O)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(F)c(Cl)cc2F)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Cl)c(F)cc2F)CC1
+Cc1ccc2sc(N3CCN(C(=O)c4ccc(Cl)cc4Br)CC3)nc2c1
+O=C(c1ccc(Cl)c(Cl)c1F)N1CCC(c2nc3ccccc3[nH]2)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2c(F)cc(Cl)cc2F)CC1
+O=C(c1cc(F)c(Cl)cc1F)N1CCN(c2nc3ccccc3s2)CC1
+Cc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(Cl)cc1Cl
+O=C(c1ccc(Cl)cc1Br)N1CCC(n2nnc3ccccc3c2=O)CC1
+O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2nc3ccccc3s2)CC1
+Nc1cc(F)c(F)cc1C(=O)N1CCc2nc(-c3ccccc3)sc2C1
+O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1cc(F)cc(F)c1Cl)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1ccc(F)cc1Br)N1CCn2nc(-c3cccc(F)c3)nc2C1
+O=C(c1cc(Cl)c(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1
+Cc1nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4F)CC3)nc2s1
+O=C(c1cc(F)c(F)cc1Cl)N1CCn2nc(-c3ccccc3)nc2C1
+O=C(c1ccc(Cl)cc1I)N1CCC(n2cnc3ccccc3c2=O)CC1
+O=C(c1cc(F)c(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1
+O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3cc(F)ccc3s2)CC1
+O=C(c1ccc(Br)cc1F)N1CCc2nc(-c3cccc(F)c3)nn2C1
+O=C(c1cc(Cl)c(F)cc1F)N1CCn2nc(-c3ccccc3)nc2C1
+O=C(c1ccc(Cl)cc1Cl)N1CCn2nc(-c3cccc(F)c3)nc2C1
+O=C(c1cc2ccccc2s1)N1CCN(c2ccc(Cl)c(Cl)c2F)CC1
+O=C(c1cc(F)c(Cl)cc1F)N1CCn2nc(-c3ccccc3)nc2C1
+O=C(c1ccc(F)cc1F)N1CCN(c2nc3ccc(Br)cc3s2)CC1
+O=C(c1cc(Br)c(Cl)cc1O)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1nc2ccccc2s1)N1CCN(c2ccc(Cl)c(F)c2F)CC1
+O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1
+O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1
+O=C(c1ccc(F)cc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
+Cn1nc(C(=O)N2CCC[C@@H]2C(O)=Nc2ccc(Cl)c(Cl)c2)c2ccccc21
+Cc1nc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4Br)CC3)c2[nH]1
+O=C(c1ccc(Cl)cc1F)N1CCN(c2nc3cc(Cl)ccc3s2)CC1
+O=C(c1cc(I)c(Br)cc1O)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1nc2ccccc2[nH]1)N1CCN(c2c(F)cc(Br)cc2F)CC1
+Cc1ccc(N=C(O)C2CCCN2C(=O)c2nn(C)c3ccccc23)cc1I
+O=C(c1nc2ccccc2s1)N1CCN(c2cc(Cl)cc(Cl)c2O)CC1
+O=C(c1cc(Cl)cc(Cl)c1O)N1CCN(c2nc3ccccc3s2)CC1
+O=C(c1ccc(F)cc1Br)N1CCc2nn(-c3cccc(F)c3)nc2C1
+O=C(c1c(F)cc(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1

beam_surrogate/README.md

@@ -0,0 +1,14 @@
+# beam_surrogate
+
+## Summary
+- **Best FA**: -0.234
+- **Oracle calls**: 2,611
+- **Method**: Beam search with frozen surrogate, no DDPP fine-tuning
+
+## Algorithm
+Beam search guided by a surrogate model (not FA oracle directly).
+Surrogate is frozen — no online learning/fine-tuning.
+Ablation showing that fine-tuning the model is necessary.
+
+## Files
+- results.json or metrics.json

beam_surrogate/results.json

@@ -0,0 +1,51 @@
+{
+  "method": "beam_surrogate_no_finetune",
+  "best_fa": -0.23351100087165833,
+  "top10_mean": -0.2980932712554932,
+  "oracle_calls": 2611,
+  "epochs": 213,
+  "top_smiles": [
+    "O=C(c1cccc(F)c1F)N1C[C@@H]2C3CCCC[NH+](CC3)[C@@H]2C1",
+    "C[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2c(F)cc(F)cc2F)CC1",
+    "Cc1nc(Cl)c(N2CCN(c3cccc(F)c3)CC2)nc1C",
+    "O=C(c1cc(Cl)c(F)cc1F)N1CC[C@@H]2CCCC[C@H]2C1",
+    "CC1CN(C)CCC1N=C(O)Cc1cc(Cl)c(Cl)cc1Cl",
+    "Cc1nc2c(s1)CCN(C(=O)c1cc(I)ccc1F)C2",
+    "CCC1c2ccccc2C(=O)N2CCc3ncn1c3C2",
+    "Cc1nc2c(s1)CCN(C(=O)c1ccc(F)cc1Br)C2",
+    "Clc1ccc2c(c1)[C@H](Nc1nc3ccc(Br)cc3s1)CC2",
+    "O=C(c1cc(F)c(F)cc1Cl)N1CC[NH+]2CCCC[C@H]2C1",
+    "O=C(c1ccccc1Cl)N1CCN(c2c(F)cc(F)cc2F)CC1",
+    "Cc1nc2c(s1)CCN(C(=O)c1ccc(F)cc1Cl)C2",
+    "Cc1cc2c(N3CCN(c4ccc(Cl)cc4)CC3)ncnc2s1",
+    "O=C(c1c(F)cc(Br)cc1F)N1CCC[C@@H]2CCC[C@H]21",
+    "Cc1cc(I)cc(C(=O)N2CCc3nc(C)sc3C2)c1",
+    "Fc1ccc2nc(N[C@H]3CCc4ccc(Cl)cc43)sc2c1",
+    "C[C@@H]1[C@@H](C)CCN1C(=O)c1cc(Br)c(Cl)cc1F",
+    "CCC1CCN(C(O)=Nc2cc(Cl)c(Cl)cc2Cl)CC1",
+    "Cc1nc2c(s1)CCN(C(=O)c1ccc(F)cc1F)C2",
+    "O=C(c1ccc(F)cc1Cl)N1CCCc2ccc(Cl)cc21"
+  ],
+  "top_scores": [
+    -0.23351100087165833,
+    -0.2622143030166626,
+    -0.2775181531906128,
+    -0.2893832325935364,
+    -0.2958328425884247,
+    -0.3069053590297699,
+    -0.31159186363220215,
+    -0.32745620608329773,
+    -0.3291310966014862,
+    -0.3473886549472809,
+    -0.35761886835098267,
+    -0.362494558095932,
+    -0.3664220869541168,
+    -0.3923407793045044,
+    -0.39503803849220276,
+    -0.41943246126174927,
+    -0.4202806055545807,
+    -0.42619019746780396,
+    -0.42669016122817993,
+    -0.42912307381629944
+  ]
+}

ddpp_cvar_batch/README.md

@@ -0,0 +1,20 @@
+# ddpp_cvar_batch
+
+## Summary
+- **Best FA**: +0.075
+- **Oracle calls**: 35,779
+- **Method**: Offline DDPP with CVaR batch training
+
+## Algorithm
+Offline fine-tuning of DDPP on a pre-collected dataset of (SMILES, FA_score) pairs.
+CVaR reward transformation applied: τ=80th pct, r*(x)=max(R(x)-τ,0)/0.20
+All molecules kept in replay buffer; bottom 80% get r*=0.
+Model trained for ~60k steps, best checkpoint selected.
+
+## Files
+- collected_molecules.csv: the offline dataset (FA-scored molecules)
+- results.json: training metrics
+
+## Notes
+- The collected_molecules.csv from this run is used as input to oracle_budget_sweep experiments
+- Peak at step ~60k (+0.988) then collapsed (mode collapse) — final checkpoint is worse

ddpp_cvar_batch/ckpt_sweep.log

@@ -0,0 +1 @@
+2026-03-25 19:26:03,397 ERROR No checkpoints found in outputs/ddpp_cvar_batch_4hr/checkpoints

ddpp_cvar_batch/results.json

@@ -0,0 +1,53 @@
+{
+  "method": "ddpp_cvar_batch",
+  "best_fa": 0.07514598965644836,
+  "top10_mean": -0.16829834878444672,
+  "collection_best_fa": -0.21330715715885162,
+  "n_collected": 34779,
+  "n_final": 1000,
+  "total_oracle_calls": 35779,
+  "top_smiles": [
+    "O=S(=O)(c1ccc(F)c(Cl)c1F)N1CCCC(N=C(O)c2cccc3[nH]ccc23)C1",
+    "CC1=NC(C2CCN(c3c(F)cccc3Cl)CC2)=CC=CC=CC(N=C(O)C(C)C)CCC1",
+    "OC(=Nc1ccc(Cl)cc1Cl)C1CCC(c2ccc(Cl)c(Cl)c2)CC1",
+    "CC(C)(C)C(=O)NCC(N=C(O)N1CCCC(c2ccccc2)C1)c1ccc(Cl)cc1Cl",
+    "Cc1cn2c(n1)CN(C(=O)c1ccccc1-c1cc(F)ccc1Cl)CC2",
+    "Cc1cccc(C(C)(C)N=C(O)N2CCC(C)CC2N=C(O)c2cccc3cccnc23)c1",
+    "Clc1ccc(-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(Cl)c1Cl",
+    "Cc1cc(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)nc(C)n1",
+    "CC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1",
+    "CC(C)(C)C1CCN(C(=O)N2CCCCC2C(O)=NC(c2ccccc2)C(C)(C)C)CC1",
+    "CC1CCC2(N3CCOCC3)CCCN(C(=O)C(c3ccccc3)C(C)(C)C(C)C)CCN2C1",
+    "CC(C)(C)CC(CO)N=C(O)N1CCCC(C(O)=NC2CCCSC2)CC1C(C)(C)C",
+    "Cc1nnc(C2CCN(C(=O)C(C)(C)c3ccc(Cl)cc3)CC2)s1",
+    "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2nccc3ccccc23)CC1",
+    "Cc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)nc(C)n1",
+    "CCc1nc(C)c(CN=C(O)c2ccccc2)cc1-c1cccc(Br)c1",
+    "CCN=C(O)C1CCCC(C(=O)N2CCN(c3nnc(C)s3)CC2)C1",
+    "CC1(N2CCC(c3nc4ccccc4s3)C2)CCCC(=O)N1C(=O)[O-]",
+    "Cc1ccc2c(c1)C(O)=NC(c1ccc(C(F)(F)F)cc1)CC2",
+    "Cc1ccc2c(c1)C(=O)N(c1ccccc1)C(=O)C(c1ccccc1)C2=O"
+  ],
+  "top_scores": [
+    0.07514598965644836,
+    0.033022478222846985,
+    -0.07139205187559128,
+    -0.11836978048086166,
+    -0.16124653816223145,
+    -0.2259376049041748,
+    -0.22697466611862183,
+    -0.27220743894577026,
+    -0.3484508693218231,
+    -0.3665730059146881,
+    -0.3698956072330475,
+    -0.38100653886795044,
+    -0.3910793662071228,
+    -0.4287450611591339,
+    -0.4435980021953583,
+    -0.4600037634372711,
+    -0.4664385914802551,
+    -0.47975143790245056,
+    -0.5040283799171448,
+    -0.5077934861183167
+  ]
+}

ddpp_lb_nocvar/README.md

@@ -0,0 +1,13 @@
+# ddpp_lb_nocvar
+
+## Summary
+- **Best FA**: -0.082
+- **Oracle calls**: 25,421
+- **Method**: Offline DDPP-LB without CVaR reward shaping
+
+## Algorithm
+Same as ddpp_lb but raw FA rewards used (no CVaR transformation).
+Ablation showing CVaR reward shaping is critical for DDPP performance.
+
+## Files
+- results.json

ddpp_lb_nocvar/ckpt_sweep/sweep_results.json

@@ -0,0 +1,418 @@
+[
+  {
+    "ckpt": "step_005000.pt",
+    "train_step": 5000,
+    "best_fa": -0.1126355230808258,
+    "top10_mean": -0.25743933618068693,
+    "n_valid": 5000,
+    "infer_sec": 1590.6889214515686,
+    "top_smiles": [
+      "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1",
+      "C[C@@H]1C[C@@H](c2ccc(F)cc2)N(C(=O)c2cc(F)c(F)cc2F)C1",
+      "Cc1nn(-c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)c(C)c1Br",
+      "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1",
+      "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1",
+      "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1",
+      "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1",
+      "Cc1cc(Cl)ccc1C(=O)N1CCN(c2nc3ccc(O)cc3s2)CC1",
+      "C[C@@H]1c2ccccc2CC[NH+]1Cc1nc(-c2ccc(F)c(Cl)c2)no1",
+      "Fc1ccc(-c2nc3c([nH]2)C[NH+](Cc2ccc(F)c(F)c2)CC3)cc1",
+      "O=C(c1ccc(F)cc1)N1CCN(c2cc(F)c(F)c(F)c2)CC1",
+      "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1",
+      "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2n1",
+      "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1",
+      "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1",
+      "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1",
+      "Cc1c2c(nn1-c1ccc(Cl)cc1)CCCN(C(=O)c1ccccc1)C2",
+      "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1",
+      "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1",
+      "O=C(c1sc2ccccc2c1N1CCC[C@H]1C(F)(F)F)N1CCOCC1"
+    ],
+    "top_scores": [
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+      "CC(C)N=C(O)c1cc(Br)c(F)cc1N=C(O)N1CCN(c2ccc(F)cc2F)CC1",
+      "COc1cccc(F)c1N=C(O)C(CCc1ccc(F)c(F)c1)c1cc(F)cc(F)c1F",
+      "CC1C(N=C(O)c2cc(F)ccc2F)CCN1C(=O)c1ccc(F)c(F)c1F",
+      "Cc1cc(C(O)=NC2CCCC2)ccc1C(O)=Nc1cc(-c2ccc(Cl)c(F)c2)ccc1F",
+      "O=C1c2ccc(cc2Cl)N=C(O)CN=C(O)c2ccccc21",
+      "O=[N+]c1c(-c2ccc(C(O)=NNc3c(Cl)ccc(Br)c3Cl)cc2)cccc1[N+](=O)[O-]",
+      "CC1CCCCC1N=C(O)C(c1cc(F)ccc1N=C(O)C1CCCCC1N=C(N)O)C1CCCCC1",
+      "O=C(c1cc(F)ccc1F)N1CCC(c2cc(F)cc(Cl)c2F)C(O)C1",
+      "OC(Cc1cc2ccc(F)cc2cc1C(O)=Nc1ccc(F)cc1F)=Nc1cccc(F)c1",
+      "CC1=C2N=C(O)C2CCCCCCN=C(O)C(CCCCCC2CCCN=C2O)=CC(Cl)=C1",
+      "OC(=Nc1cc(F)cc(F)c1F)N(c1cccc(F)c1)c1ccc(F)c(F)c1",
+      "OC(=NCc1c(F)ccc(F)c1Cl)NCc1ccc(Br)c(F)c1F",
+      "CC(O)=NCC(C(O)=Nc1cccc(C(O)=Nc2cc(F)ccc2C)c1)c1ccc(Cl)c(F)c1",
+      "CCCCCC1CCCCCC2C(O)=NC(=NCCCCCC2N=CO)NN=C1O",
+      "CC(C)CC(N=C(O)C1CCCCC1N=C(O)c1ccc(Cl)c(N)c1)c1ccc2c(c1)OCCO2",
+      "CCCCC1C(O)=NC1CCCCC1C(O)=NC(C)CCCC1N=C(O)N1CCCC1C(O)=NCC",
+      "OC(=NC1CCCCC1)C1=CC=Cc2nc(O)c1cc(F)cccc2N=C(O)c1ccccc1",
+      "CN=C(O)c1cccc(Cc2ncc3c(=O)c4ccccc4c(C)cc3n2)c1",
+      "Cc1c(Cl)cc(C(O)=Nc2cccc(-c3ccccc3)c2)c(N=C(O)c2ccccc2)c1Cl",
+      "OC(Cc1ccc(F)c(Cl)c1)=Nc1ccc(Cl)c(-c2ccc(F)c(F)c2)c1"
+    ],
+    "top_scores": [
+      0.3782290816307068,
+      0.3750568628311157,
+      0.2767239809036255,
+      0.24220816791057587,
+      0.2063913643360138,
+      0.18010598421096802,
+      0.14367267489433289,
+      0.13534288108348846,
+      0.12645657360553741,
+      0.11485646665096283,
+      0.0896584689617157,
+      0.08129513263702393,
+      0.07840285450220108,
+      0.07688426971435547,
+      0.06691861897706985,
+      0.036377113312482834,
+      0.013412141241133213,
+      -0.005452754441648722,
+      -0.02136666141450405,
+      -0.05511458218097687
+    ]
+  }
+]

ddpp_lb_nocvar/results.json

@@ -0,0 +1,54 @@
+{
+  "method": "ddpp_lb_nocvar",
+  "best_fa": -0.08161933720111847,
+  "top10_mean": -0.320311164855957,
+  "collection_best_fa": -0.09939908236265182,
+  "n_collected": 24421,
+  "n_final": 1000,
+  "total_oracle_calls": 25421,
+  "ddpp_steps": 39350,
+  "top_smiles": [
+    "O=C(c1c(F)cccc1Cl)N1CCN(c2nc3cccc(O)c3s2)CC1",
+    "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(Cl)cc2Cl)CC1",
+    "CC1CN(C(=O)c2ccc(-c3ccc(F)cc3F)cc2)C2CCCCC12",
+    "Fc1cc(F)c(-c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1I",
+    "CC(C)(C)C1CN(c2cc(Cl)ccc2Cl)CCN1c1ccc(F)cc1",
+    "Cc1ccc(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1Br",
+    "CC1CCN(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CC1C",
+    "CC1CN(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)CCN1C",
+    "CC(C)(C)C1CCCN1C(O)=NCc1cc(C(F)(F)F)ccc1F",
+    "O=C(c1ccc(N2CCCCC2)cc1)N1CCc2cc(Br)cc(O)c2C1",
+    "O=C(c1ccc2cc(F)ccc2c1)N1CCSC[C@H]1c1ccc(F)cc1",
+    "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F",
+    "O=C([C@H](O)Cc1c(F)cccc1F)N1CCC(c2ccc(Cl)cc2)CC1",
+    "CN1CCN(C(=O)c2ccc(-c3ccc4nc(Cl)ccc4c3)cc2)CC1",
+    "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc(F)c(F)c2)CC1",
+    "O=C(c1c(F)cccc1F)N1CCC(c2ccc3c(c2)OCCO3)CC1",
+    "Cc1cc(N2CCN(C(=O)C3CCN(C)C(C)C3)CC2)ccc1N",
+    "O=C(NS(=O)(=O)c1cc(Cl)c(Cl)cc1F)c1cccc(Br)c1",
+    "CC(CCN1CCN(C)CC1)N=C(O)N=C(O)c1ccc(Cl)c(Cl)c1",
+    "O=C1CN(CC(O)=NC2CCN(CC(O)=NC3CCOC4CCCCC34)CC2)CCS1"
+  ],
+  "top_scores": [
+    -0.08161933720111847,
+    -0.24790985882282257,
+    -0.255571573972702,
+    -0.28015947341918945,
+    -0.3242820203304291,
+    -0.36554011702537537,
+    -0.38647592067718506,
+    -0.3890257179737091,
+    -0.4354473948478699,
+    -0.4370802342891693,
+    -0.44519445300102234,
+    -0.45816606283187866,
+    -0.4726299047470093,
+    -0.4784305989742279,
+    -0.4807679355144501,
+    -0.5452479124069214,
+    -0.5598590970039368,
+    -0.5631826519966125,
+    -0.5760980844497681,
+    -0.6069611310958862
+  ]
+}

mcts_cvar/README.md

@@ -0,0 +1,23 @@
+# mcts_cvar
+
+## Summary
+- **Best FA**: +0.143
+- **Oracle calls**: 1,874
+- **Wall time**: 4 hours
+- **Epochs**: 75
+
+## Algorithm: MCTS Active Loop
+1. MCTS with UCB tree search, forward_op = ensemble surrogate (deterministic μ)
+2. MCTS is sequential (each iteration depends on backpropagated visit counts) → much slower per epoch
+3. Produces K=25 candidates, evaluated with FA oracle
+4. CVaR fine-tune DDPP, retrain ensemble
+
+Fewer oracle calls (1,874) because MCTS is slow — only 75 epochs in 4hr.
+
+## Config
+- selection: mcts (standalone), M=500, K=25
+- tau_mode=cvar, tau_quantile=0.80
+- wall_budget_sec=14400 (4hr)
+
+## Files
+- active_loop_log.jsonl, oracle_progress.csv, results.json

mcts_fa_guided/results.json

@@ -0,0 +1,11 @@
+{
+  "best_fa": 0.10570602118968964,
+  "best_smiles": "O=C(c1cc(Br)c(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1",
+  "top10_mean": -0.11594804801002499,
+  "n_molecules": 840,
+  "oracle_calls_logged": 840,
+  "wall_sec": 14495.18028998375,
+  "oracle_calls_final_only": 840,
+  "oracle_calls_rollout": 43750,
+  "oracle_calls_total": 44590
+}

mcts_pure_fa/README.md

@@ -0,0 +1,13 @@
+# mcts_pure_fa
+
+## Summary
+- **Best FA**: -1.068
+- **Oracle calls**: 10,229
+- **Method**: MCTS with pure FA oracle scoring, no surrogate
+
+## Algorithm
+MCTS where every node evaluation calls FA oracle directly.
+High oracle cost, poor results — FA scoring alone without surrogate/fine-tuning is inefficient.
+
+## Files
+- oracle_timeline.jsonl, results.json

mcts_pure_fa/metrics.json

@@ -0,0 +1,22 @@
+{
+  "method": "mcts_pure",
+  "sampler": "mcts",
+  "finetune": "none",
+  "guide_reward": "none",
+  "start_time": "2026-03-24T16:44:44.179114",
+  "end_time": "2026-03-24T20:49:58.757245",
+  "wall_sec": 14714.58,
+  "reward_calls": 10229,
+  "forward_passes": 0,
+  "validity": 1.0,
+  "uniqueness": 1.0,
+  "qed_mean": 0.9029200918158028,
+  "qed_top10": 0.9459429704064078,
+  "qed_max": 0.9484244589040274,
+  "num_samples": 9782,
+  "oracle_mean": -1.526969,
+  "oracle_top10": -1.105592,
+  "oracle_best": -1.068094,
+  "oracle_n_scored": 10229,
+  "oracle_logged": true
+}

mcts_surrogate_frozen/README.md

@@ -0,0 +1,13 @@
+# mcts_surrogate_frozen
+
+## Summary
+- **Best FA**: -0.767
+- **Oracle calls**: 1,700
+- **Method**: MCTS with frozen surrogate (old run, ml6)
+
+## Algorithm
+MCTS guided by a frozen surrogate. No online learning.
+Old baseline from ml-login6.
+
+## Files
+- results.json or metrics.json

mcts_surrogate_frozen/metrics.json

@@ -0,0 +1,15 @@
+{
+  "method": "mcts_surrogate",
+  "sampler": "mcts",
+  "finetune": "mcts_surrogate",
+  "guide_reward": "surrogate",
+  "wall_sec": 14433.3,
+  "reward_calls": 1700,
+  "num_samples": 1700,
+  "surrogate_pts": 1700,
+  "oracle_logged": true,
+  "oracle_mean": -1.2982,
+  "oracle_top10": -1.0345,
+  "oracle_best": -0.7673,
+  "oracle_n_scored": 1700
+}

mcts_surrogate_frozen/samples.csv

@@ -0,0 +1,1701 @@
+smiles
+O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1
+O=C(NCc1ccon1)N1CCC[C@@H](c2ccccc2)C1
+CO[C@H]1CCCN(C(=O)NCc2cc3ccccc3o2)C1
+O=C(NCc1csnn1)N1CCC[C@@H](c2ccccc2)C1
+N#Cc1ccc(NC(=O)[C@H]2CCCN2c2ccc(F)cc2)cc1
+O=C(NC[C@@H]1CCCN(c2ccccn2)C1)c1cccs1
+O=C(NCC1(c2ccccc2)CCC1)c1ncncc1Cl
+CN1C(=O)CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1
+O=C(NCc1ccsn1)N1CCC[C@H](c2ccccc2)C1
+O=C(NCC1CCOCC1)c1csc(-c2ccccc2)n1
+O=C(NCc1ccsn1)N1CCN(c2ccccc2)CC1
+O=C(NCc1nccs1)[C@H]1CCCN(c2ccccc2)C1
+O=C(NCc1cccs1)N1CCO[C@H](c2ccccc2)C1
+O=C(NC[C@H]1CCCN(c2ccccc2)C1)c1ccsn1
+Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1
+O=C(NCc1ccns1)N1CCC[C@H](c2ccccc2)C1
+O=C(NCc1ccon1)N1CCC[C@H](c2ccccc2)C1
+N#Cc1ccc(NC(=O)C2CCN(c3ccc(F)cc3)C2)cc1
+Cc1cc(CNC(=O)c2ccc3c(c2)OCCO3)ccc1Cl
+CN1CC[C@H](NC(=O)c2ccccc2-c2cccc(F)c2)C1=O
+CS(=O)(=O)O
+CC1CN(CC(=O)[O-])CCC1C(=O)O
+CC(C)(Br)CCN1CCC(C(=O)O)CC1
+C#CCC(=O)N1CCC(C(=O)O)C(C)C1
+C#CCC(=O)N1CCCC(C)(C(=O)O)C1
+CC(C)(C(=O)c1ccc(Br)cc1)S(N)(=O)=O
+CC(C)(C(=O)c1ccc(Br)cc1)S(C)(=O)=O
+CC(C)(C(=O)S(C)(=O)=O)c1ccc(Br)cc1
+Cc1cc(C(F)(F)F)cc(C(=O)O)c1Br
+CS(=O)(=O)C(O)=NCC(=O)c1ccc(Br)cc1
+CC(C)(Br)CCN1CCC(C(C)(C)C)CC1
+O=C(O)Cc1ccc(C(=O)O)c(Br)c1
+C=CCC(=O)N1CCC(C(=O)O)C(C)C1
+O=C(O)c1ccc(OC(F)(F)F)cc1Br
+CCC(Cl)C(=O)N1CCC(C(=O)O)C(C)C1
+CC1(C)CCC1C(=O)N1CCC([NH3+])CC1
+CC1(C)CCC1C(=O)N1CCCC(Br)C1
+CC1(C)CCC1C(=O)N1CCC(Br)CC1
+O=CO
+CC(C(O)=NC(C)S(C)(=O)=O)c1ccc(Br)cc1
+Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(Cl)c1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1
+Clc1ccc(N2CCC(Nc3nc(Cl)ncc3Cl)CC2)cc1
+Fc1ccc(CN2CCN(c3ccc(Br)cc3)CC2)c(Cl)c1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
+Fc1ccc(N2CCN(Cc3ccc(Br)cc3Cl)CC2)cc1
+Fc1ccc(N2CCN(Cc3cc(Br)ccc3Cl)CC2)cc1
+Fc1ccc(N2CCC(Nc3ncc(Cl)cc3Cl)CC2)cc1
+Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1
+Fc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)c(F)c1
+Fc1ccc(N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
+Fc1cccc(CN2CCN(c3ccc(Cl)cc3F)CC2)c1
+Fc1ccc(CN2CCN(c3ccc(Cl)cc3F)CC2)cc1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
+Fc1ccc(N2CCC(Nc3ccc(Cl)cc3F)CC2)cc1
+Fc1cc(F)c(CN2CCN(c3ccccc3)CC2)cc1Br
+Fc1ccc(N2CCN(Cc3ccc(F)cc3Br)CC2)cc1
+Fc1ccc(CN2CCN(c3ncc(Br)cc3F)CC2)cc1
+Cc1ccc(Br)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1
+Clc1cc(Cl)c(Cc2ccccc2)c(Br)c1
+Fc1cc(Cl)cc(Cl)c1Cc1ccccc1
+Fc1cc(Cl)c(Cl)cc1Cc1ccccc1
+Cc1cc(Cl)cc(Cl)c1Cc1ccccc1
+Clc1ccc2nc(Cc3ccccc3)ccc2c1
+Clc1ccc2ccc(Cc3ccccc3)nc2c1
+Clc1ccc2cc(Cc3ccccc3)ccc2c1
+Clc1ccc2c(Cc3ccccc3)cccc2c1
+Clc1cccc2ccc(Cc3ccccc3)cc12
+Clc1ccc2cccc(Cc3ccccc3)c2c1
+Clc1ccc2ccc(Cc3ccccc3)cc2c1
+Clc1cccc2cc(Cc3ccccc3)ccc12
+Clc1cccc2c(Cc3ccccc3)cccc12
+N#CC(c1ccccc1)c1ccc(Cl)cc1Cl
+Oc1c(Cl)cc(Cc2ccccc2)cc1Cl
+Cc1cc(Cc2ccccc2)c(Cl)cc1Br
+N#CC(c1ccccc1)c1ccc(Cl)c(Cl)c1
+Brc1ccc2ccc(Cc3ccccc3)cc2c1
+Brc1ccc2cc(Cc3ccccc3)ccc2c1
+Brc1ccc2cccc(Cc3ccccc3)c2c1
+Clc1nc(N2CCN(CC3CCC3)CC2)c2ccccc2n1
+FC(F)(F)CN1CCN(Cc2cc3ccccc3cn2)CC1
+Clc1cc(N2CCN(CC3CCC3)CC2)c2ccccc2n1
+Brc1nc(N2CCN(CC3CCC3)CC2)c2ccccc2n1
+CC(=O)N1CCN(Cc2ccc3cc(Cl)ccc3n2)CC1
+CC(=O)N1CCN(Cc2cnc3cc(Cl)ccc3c2)CC1
+Nc1nc(N2CCN(CC3CCC3)CC2)c2ccccc2n1
+Cc1cc(NC(=O)c2ccc(Cl)c(Br)c2)nc(C)n1
+Cc1nc2cc(C(=O)Nc3ccc(Cl)cc3F)ccc2[nH]1
+Cc1nc2cc(NC(=O)c3cc(F)ccc3Cl)ccc2[nH]1
+Cc1ccc(NC(=O)c2ccc3nc(C)[nH]c3c2)c(Cl)c1
+CC(=O)N1CCN(Cc2ccc3cc(Br)ccc3n2)CC1
+Cc1nc2ccc(C(=O)Nc3ccc(Br)cc3C)cc2[nH]1
+Cc1ccc(-c2ccc(C(=O)N3CCCC3)cn2)cc1F
+CC(=O)N1CCN(Cc2ccc3cc(Cl)ccc3c2)CC1
+CNCCC1CCCN(Cc2cccc(F)c2Cl)C1
+CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1C
+Fc1cccc(CN2CCCC(NC3CCC3)C2)c1
+Cc1nc2ccc(C(=O)Nc3cc(F)ccc3C)cn2n1
+CN1CCC(CN2CCN(c3ncnc4ccccc34)CC2)CC1
+Cc1cc(CN)n(Cc2ccc(Br)c(Cl)c2)n1
+Cc1cc(CCl)n(Cc2ccc(F)c(Br)c2)n1
+Cc1cc(CN)n(Cc2ccc(Cl)c(Cl)c2)n1
+Brc1ccc(Cc2n[nH]c(-c3ccccc3)n2)cc1
+Brc1ccc(-c2nc(Cc3ccccc3)n[nH]2)cc1
+Cc1nn(C)cc1NC(=O)c1cc(Br)ccc1Cl
+Cc1cc(CN)n(Cc2ccc(Cl)c(F)c2)n1
+Cc1cc(CN)n(Cc2ccc(F)c(Cl)c2)n1
+Cc1nnc(CN)n1Cc1ccc(Cl)c(F)c1
+CCc1nnc(S)n1Cc1ccc(Cl)c(Br)c1
+Cc1cc(CN)n(Cc2ccc(Br)c(C)c2)n1
+Clc1ccc(Cc2n[nH]c(-c3ccccc3)n2)cc1
+Cc1cc(CN)n(Cc2ccc(Cl)c(C)c2)n1
+Cc1cc(CN)n(Cc2ccc(C)c(Cl)c2)n1
+O=C(Nc1ccc(Br)nc1)c1ccc(Br)cc1Cl
+O=C(Nc1ccc(Cl)cn1)c1ccc(Br)cc1Br
+O=C(Nc1ccc(Cl)cc1Br)c1cc(Br)ccn1
+O=C(Nc1ccc(Cl)c(Br)c1)c1ccncc1Br
+O=C(Nc1ccc(Br)cn1)c1ccc(Br)cc1Cl
+O=C(Nc1ccc(Cl)nc1)c1ccc(Cl)cc1Br
+Cc1nc(C2CCN(C(=O)c3ccncc3Br)CC2)n[nH]1
+Cc1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1Cl
+Cc1nc(C2CCN(C(=O)c3ccccc3Br)CC2)n[nH]1
+Cc1nc(C2CCN(C(=O)c3ccncc3Cl)CC2)n[nH]1
+Cc1cc(C(=O)N2CCN(c3ccccc3Br)CC2)n[nH]1
+Nc1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1F
+Cn1cc(C(=O)N2CCN(c3ccccc3Br)CC2)cn1
+Cn1ccc(C(=O)N2CCN(c3ccccc3Br)CC2)n1
+Cc1nc([C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n[nH]1
+C[NH+]1CCC[C@@H](C(=O)Nc2c(Cl)cc(Br)cc2Cl)C1
+C[C@H]1CCCN(C(=O)c2ccn(-c3ccccc3Cl)n2)C1
+Cc1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1F
+Cc1nc(C2CCN(C(=O)c3ccccc3Cl)CC2)n[nH]1
+Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n[nH]1
+Cc1nc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n[nH]1
+Cc1cc(Br)n(C2CCN(Cc3ccccc3)CC2)n1
+Cc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)n[nH]1
+C[C@H]1CC[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1
+[NH3+][C@H]1CCC[C@H](C(=O)Nc2cc(Cl)c(F)cc2Br)C1
+O=C(c1ccc(Cl)cc1Cl)N1CCC(c2cn[nH]n2)CC1
+C[NH2+][C@H]1CCN(C(=O)c2ccc(F)c(Br)c2)C1
+Cn1ccc2ccc(Br)c(C(=O)N3CC4CCCCC4C3)c21
+Cc1ccc2[nH+]c(C(=O)N3CCCc4ccccc43)cn2c1
+[NH3+]C1CCN(C(=O)Nc2ccc(Br)cc2)CC1
+C[C@@H]1CCCN(C(=O)Nc2ccc(Br)nc2)C1
+Cc1nc2ccc(C(=O)N3CCCc4ccccc43)cc2[nH]1
+Cc1nc2cc(C(=O)N3CCCc4ccccc43)ccc2[nH]1
+[NH3+][C@@H]1CCN(C(=O)c2ccc(Br)nc2)CC12CCCC2
+Nc1ccc2cc(C(=O)N3CCCc4ccccc43)[nH]c2c1
+Cc1nc2ccc(C(=O)N3CCOc4ccccc43)cc2[nH]1
+C[C@H]1CCCN(C(=O)c2cc3cc(F)c(Cl)cc3[nH]2)C1
+[NH3+][C@@H]1CCN(C(=O)c2ccc(Cl)cn2)CC2(CCC2)C1
+Nc1cc(Br)ccc1C(=O)N1CC[NH2+]CC1
+[NH3+][C@H]1CCN(C(=O)c2ccc(Cl)nc2)CC12CCCC2
+[NH3+][C@@H]1CCN(C(=O)c2ccc(Cl)cn2)CC12CCCC2
+CC1CCN(C(=O)c2c[nH]c3ccc(Br)cc23)CC1C
+COC1CCN(C(=O)c2ccc(Cl)c(Br)c2)C1
+C[C@H]1CCCN(C(=O)Nc2ccc(Cl)nc2)C1
+O=C(c1ccc(Br)c(F)c1)N1CCC[C@@]2(CC[NH2+]C2)C1
+[NH3+][C@H]1CCN(C(=O)c2ccc(Br)cc2)CC12CCCC2
+Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1
+O=C(O)c1ccc(Cl)cc1Cl
+O=C(c1cc(Br)c[nH]1)N1CCN(c2ccc(Cl)cc2)CC1
+O=C(c1ccc(Br)[nH]1)N1CCN(c2ccc(Cl)cc2)CC1
+O=C(c1ccc(Cl)cn1)N1CC[C@H](c2ccc(Br)cc2)C1
+Cc1cc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)n[nH]1
+O=C(c1ccc(Br)cn1)N1CC[C@@H](c2ccc(Cl)cc2)C1
+O=C(c1ccc(Cl)nc1)N1CC[C@@H](c2ccc(Br)cc2)C1
+Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n[nH]1
+Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)n[nH]1
+Cc1cc(C(=O)N2CCN(c3cccc(Br)c3)CC2)n[nH]1
+Cc1nc(-c2ccc(C(=O)N3CCC(F)CC3)cc2)n[nH]1
+O=C1C[C@H](c2ccccc2)CN1Cc1ccc(Br)cc1Cl
+Cc1ccc(C(=O)N2CC[C@H](c3ccc(Br)cc3)C2)nn1
+O=C(c1ccc(Br)cc1)N1CC[C@@H](c2ccc(Cl)cc2)C1
+O=C(c1cccc(Cl)c1)N1CC[C@@H](c2ccc(Br)cc2)C1
+O=C(c1ccc(Cl)cc1)N1CC[C@@H](c2ccc(Br)cc2)C1
+Cc1ccc(CN2C[C@H](c3nccn3C)CC2=O)c(Br)c1
+Cn1nnc2cc(C(=O)Nc3ccc(F)cc3F)ccc21
+C[C@H]1C[NH+](Cc2ccc(Cl)cc2Br)C[C@H](c2ccnn2C)O1
+Clc1ccc(CN2Cc3ccccc3C2)c(Br)c1
+Clc1ccc(CN2Cc3ccccc3C2)c(Cl)c1
+CCCN=C(O)c1cccc2nc(-c3ccc(Cl)cc3)[nH]c12
+CCCN=C(O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
+CCCN=C(O)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12
+CCCN=C(O)c1cccc2nc(-c3ccc(Br)cc3)[nH]c12
+CCCN=C(O)c1cccc2[nH]c(-c3ccc(Br)cc3)nc12
+O=[SH](=O)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
+Cc1n[nH]c2ccc(C(O)=Cc3ccc(F)cc3)cc12
+Cn1nnc2ccc(N=CCc3ccc(Cl)cc3)cc21
+Fc1ccc(Cc2nc3ccccc3[nH]2)c(Br)c1
+CCCN=C(O)c1cccc2[nH]c(-c3ccc(Cl)cc3)cc12
+CN=C(O)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
+CN=C(O)c1ccc2[nH]c(-c3ccc(Br)cc3)nc2c1
+CCCN=C(O)c1cccc2[nH]c(-c3ccc(F)cc3)nc12
+CCCN=C(O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1
+CCCN=C(O)c1cccc2nc(-c3ccc(F)cc3)[nH]c12
+CCCN=C(O)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
+Cn1cnc2ccc(N=CCc3ccc(Br)cc3)cc21
+Clc1ccc(Cc2nc3ccccc3[nH]2)c(Cl)c1
+C[C@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+C[C@H]1CCCN(C(=O)c2cc(Cl)ccc2Br)C1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+O=C(O)[C@H]1CCCN(c2cc(Cl)ccc2Br)C1
+C[C@H]1CN(C(=O)c2ccc(Br)cc2Cl)CCO1
+N[C@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+C[C@H]1CN(C(=O)c2ccc(Br)cc2Cl)CCN1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+C[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2Br)C1
+C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1
+C[C@@H]1CCCN(C(=O)c2ccc(F)cc2Br)C1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2F)C1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+C[C@@H]1CN(C(=O)c2ccc(F)cc2Br)CCO1
+C[C@@H]1CN(C(=O)c2cc(Br)ccc2F)CCO1
+C[C@@H]1CN(C(=O)c2ccc(Br)cc2F)CCO1
+C[C@@H]1CN(C(=O)c2ccc(Cl)cc2Br)CCO1
+Clc1ccc(Cc2noc(C3CCC4(CCC4)C3)n2)cc1
+Fc1cc(C[NH+]2CC[C@@H](c3ccc(Br)cc3)C2)ccc1Cl
+Fc1ccc(C[NH+]2CC[C@@H](c3ccc(Br)cc3)C2)cc1Cl
+O=C(NCc1ccc(F)cc1)c1cc(Br)[nH]n1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)c(Cl)c3)C2)cc1
+Fc1cc(C[NH+]2CCC[C@@H]2c2ccc(Br)cc2)ccc1Cl
+Fc1ccc([C@H]2CCN(c3nc(C4CCCCC4)no3)C2)cc1
+Fc1cc(C[NH+]2CC[C@H](c3ccc(Br)cc3)C2)ccc1Cl
+Fc1ccc(C[NH+]2CC[C@H](c3ccc(Br)cc3)C2)cc1Cl
+Cc1nc(CNC(=O)c2ccc(Br)cc2)n[nH]1
+Cc1cc(C(=O)NCc2ccc(Br)cc2)n[nH]1
+Clc1ccc(-c2nc(C[NH+]3CCC4(CCC4)C3)cs2)cc1
+Fc1ccc([C@H]2CC[NH+](Cc3ccc(Br)c(Cl)c3)C2)cc1
+Clc1ccc(-c2noc(C[NH+]3CCC4(CCC4)C3)n2)cc1
+Clc1ccc(-c2nc(C[NH+]3CCC4(CCC4)C3)no2)cc1
+Cc1nc(N[C@@H]2CCN(c3ccc(F)cc3)C2)ncc1Br
+Fc1ccc(-c2noc(C[NH+]3CCN4CCCC[C@H]4C3)n2)cc1
+Fc1ccc(C[NH+]2CC[C@@H](c3ccc(Br)cc3)C2)cc1F
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)cc3)C2)cc1F
+Fc1ccc([C@@H]2CC[NH+](Cc3cc(Br)ccc3F)C2)cc1
+Clc1ccc(C[NH+]2CCO[C@]3(CCC[NH2+]C3)C2)cc1Cl
+Clc1ccc(C[NH+]2CCO[C@@]3(CCC[NH2+]C3)C2)cc1Br
+Clc1cc(C[NH+]2CCO[C@@]3(CCC[NH2+]C3)C2)ccc1Br
+Clc1cc(C[NH+]2CCC[C@@]3(CCC[NH2+]C3)C2)ccc1Br
+Clc1ccc(C[NH+]2CCC[C@@]3(CC[NH2+]C3)CC2)cc1Br
+Clc1ccc(C[NH+]2CCC[C@@]3(CCC[NH2+]C3)C2)cc1Br
+Clc1ccc(C[NH+]2CCC[C@]3(CCCOC3)C2)cc1Br
+C[C@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(Br)cc1Br
+[NH3+][C@@H](CCC(F)(F)F)C(=O)Nc1ccc(F)cc1Br
+Fc1ccc(C[NH+]2CCC[C@@H]([C@@H]3CC[NH2+]C3)C2)cc1Br
+Clc1ccc(C[NH+]2CCO[C@]3(CCCOC3)C2)cc1Br
+Clc1cc(C[NH+]2CCO[C@]3(CCCOC3)C2)ccc1Br
+Clc1ccc(C[NH+]2CCO[C@@]3(CCCOC3)C2)cc1Br
+Clc1cc(C[NH+]2CCO[C@@]3(CCCOC3)C2)ccc1Br
+C[NH+]1CC[C@@H]([C@H]2CCC[NH+]2Cc2ccc(Cl)c(F)c2)C1
+C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1Br
+Clc1ccc(C[NH+]2CCO[C@]3(CCC[NH2+]C3)C2)cc1Br
+Clc1cc(C[NH+]2CCO[C@]3(CCC[NH2+]C3)C2)ccc1Br
+Clc1ccc(C[NH+]2CCO[C@]3(CCCOC3)C2)cc1Cl
+C[NH+]1CC[C@H]2C[NH+](Cc3ccc(Br)c(F)c3)CC[C@H]2C1
+N[C@H]1CCN(c2ccc(Br)cc2)C1
+CC(=O)Nc1cc(Cl)cc2[nH]c(C)cc12
+Brc1ccc(O[C@@H]2CCNC2)cc1
+Brc1ccc(CN2CCNC2)cc1
+Brc1ccc(N2CCNCC2)cc1
+Nc1ccc(Cl)cc1
+N[C@@H]1CCN(c2ccc(Br)cc2)C1
+NCc1ccc(Cl)cn1
+O=C(CCl)N1CCN(c2ccc(Cl)cc2)CC1
+Clc1ccc(N2CCNCC2)cc1
+CNCc1ccc(Br)cc1
+Fc1ccc([C@@H]2CCNC2)cc1
+N[C@H]1CCN(c2ccc(F)cc2)C1
+N[C@H]1CC[C@H](c2ccc(F)cc2)C1
+N[C@@H]1CCN(c2ccc(F)cc2)C1
+Clc1ccc(C[NH+]2CCNC2)cc1
+NCc1cccc(Br)c1
+NCc1ccc(Br)cc1
+NCc1ccc(Br)cn1
+CC(C)c1ccc(C(=O)C(F)(F)F)cc1
+C[NH+]1CCC[C@@H](C(=O)Nc2ccc(Br)cc2Cl)C1
+CCc1nnc(N)s1
+Clc1ccc(N2CCN(c3ccc4c(c3)OCO4)CC2)cn1
+CCc1noc(CN2CCC(CCl)CC2)n1
+Fc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
+Fc1ccc(N2CCN(c3ccc4c(c3)OCO4)CC2)cn1
+Clc1ccc(N2CCN(c3ccc4c(c3)OCO4)CC2)cc1
+Clc1cccc(N2CCN(c3ccc4c(c3)OCO4)CC2)c1
+Cc1cc(N2CCN(c3ccc(Cl)cc3F)CC2)nc(C)n1
+Cc1cc(N2CCN(c3ccc(Cl)cc3)CC2)c(F)cc1Br
+C[NH+]1CCC[C@H](C(=O)Nc2ccc(Cl)cc2Br)C1
+C[NH+]1CCC[C@H](C(=O)Nc2ccc(Br)cc2Cl)C1
+Fc1ccc(N2CCN(c3ccc4c(c3)OCO4)CC2)cc1
+Fc1cccc(N2CCN(c3ccc4c(c3)OCO4)CC2)c1
+Brc1ccc(N2CCN(c3ccc4c(c3)CCN4)CC2)cc1
+Brc1cccc(N2CCN(c3ccc4c(c3)CNC4)CC2)c1
+Brc1ccc(N2CCN(c3ccc4c(c3)CNC4)CC2)cc1
+Fc1ccc(N2CCN(c3ccc4c(c3)CNC4)CC2)cc1
+Fc1ccc(N2CCN(c3ccc4c(c3)CCN4)CC2)cc1
+CCc1nnc(C[NH+]2CC[C@@H](O)C(C)(C)C2)s1
+Clc1cnc(N2CCN(Cc3ccccc3Cl)CC2)nc1
+Fc1cnc(N2CCN(Cc3ccccc3Cl)CC2)nc1
+Fc1c(Br)ccc(N2CCN(c3ccc(Cl)cc3)CC2)c1F
+Clc1cccc(N2CCN(C3=c4[nH]c5ccccc5c4=C3)CC2)c1
+Nc1ccc(N2CCN(c3cc(Cl)cc(F)c3F)CC2)nc1
+Fc1cccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1F
+Clc1cnc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
+Clc1ccc(NC2CCN(c3ccc(Cl)cn3)CC2)cc1
+Fc1ccc(N2CCN(c3cccc(F)c3Cl)CC2)cc1Cl
+Cn1ccc2cc(N3CCN(c4ncc(Cl)cc4Cl)CC3)ccc21
+Clc1ccc(N2CCC(Nc3ccc(Br)cn3)CC2)cc1
+Clc1cnc(N2CCN(Cc3ccccc3)CC2)c(Br)c1
+Clc1ccc(N2CCC(Nc3ncccc3Br)CC2)cc1
+Fc1cccc(N2CCN(C3CC(c4ccccc4)=N3)CC2)c1
+Cc1c(Cl)ccc(N2CCN(c3ccc(Cl)cc3)CC2)c1Cl
+Cc1cccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1Cl
+Clc1ccc(N2CCC(Nc3ccccc3Cl)CC2)nc1
+Clc1ccc(CN2CCN(c3ncccc3Cl)CC2)cc1
+Clc1ccc(N2CCC(Nc3ncccc3Cl)CC2)cc1
+Clc1ccnc(N2CCN(c3cnc4ccc(Cl)cc4c3)CC2)c1
+FC1(F)CCN(Cc2cc(Cl)ccc2Br)C1
+O=C(c1cc(Cl)ccc1Br)N1CCC[C@H](Cl)C1
+Brc1ccc(Br)c(C[NH+]2C[C@H]3CCCC[C@H]3C2)c1
+Clc1ccc(Br)c(CN2CCC3(CCCC3)C2)c1
+Brc1ccc(Br)c(CN2CCC3(CCCC3)C2)c1
+Clc1ccc(Br)c(CN2CCNC3CCCC32)c1
+Clc1ccc(Br)c(CN2CC3CCCNC3C2)c1
+Clc1ccc(Br)c(CN2CCN3CCCC3C2)c1
+CC1(C)CCN(Cc2cc(Cl)ccc2Br)C1
+CC1(C)CCN(Cc2cc(Br)ccc2Cl)C1
+Brc1ccc(Br)c(C[NH+]2C[C@@H]3CC[NH2+]C[C@H]3C2)c1
+N#CC1CCN(Cc2cc(Cl)ccc2Br)CC1
+N#CC1CCN(Cc2cc(Br)ccc2Cl)CC1
+N#CC1CCCN(Cc2cc(Cl)ccc2Br)C1
+[NH3+][C@H]1CCCN(C(=O)c2cc(Cl)ccc2Br)C1
+N#CC1CCN(Cc2cc(F)ccc2Cl)CC1
+N#CC1CCN(Cc2cc(Cl)ccc2F)CC1
+CC1(N)CCN(Cc2cc(Cl)ccc2Br)C1
+CC1(N)CCN(Cc2cc(Br)ccc2Cl)C1
+O=C(c1cc(Cl)ccc1Br)N1CCC[C@H](Br)C1
+Fc1ccc(-c2noc([C@H]3CCC[C@H](C4CCOCC4)C3)n2)cc1
+O=C1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)c2ccccc21
+Fc1ccc(-c2noc([C@@H]3CCC[C@@H](C4CCCCC4)C3)n2)cc1
+O=C(c1ccc(F)cc1)c1nc(C2CCCCC2)no1
+Clc1ccc(CN2CCN(c3ccc(Br)cn3)CC2)cc1
+O=C(c1csc(-c2ccc(Br)cc2)n1)N1CCCCC1
+O=C(c1csc(-c2cccc(Br)c2)n1)N1CCCCC1
+Cc1ccc(-c2nc(C(=O)N3CC=CC3)cs2)cc1
+Cc1ccc(-c2nc(C(=O)N3CC=CC3)co2)cc1
+Cc1ccc(-c2cc(C(=O)N3CC=CC3)on2)cc1
+C[C@H](Cc1nc(-c2ccc(Br)cc2)no1)C1CCCCC1
+Cc1nc(CC(=O)Nc2ccc(F)cc2C)cs1
+O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(Cl)c1
+Clc1ccc([C@@H]2C[NH+](Cc3ccc(Br)cc3)CCO2)cc1
+[NH3+][C@H](Cc1nc(-c2ccc(Br)cc2)no1)C1CCCCC1
+Cc1cc(NC(=O)C[C@@H]([NH3+])c2ccccc2Br)n(C)n1
+Cc1nc(C)c(CC(=O)Nc2ccc(Cl)cc2)s1
+NC(=O)N1CCc2cnn(Cc3ccc(F)cc3)c2C1
+Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)no2)cc1
+Cc1nc(C)c(CC(=O)Nc2ccc(F)cc2)s1
+Cc1[nH]ncc1C(=O)NC[C@@H]1CCC[NH+](CC(F)(F)F)C1
+O=C(NCC1CCCCC1)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1
+Fc1ccc(CNC2CN(Cc3cc(Cl)ccc3Cl)C2)cc1
+Cn1cc(C(=O)NC[C@H]2CCCC[C@H]2F)c(-c2ccccc2)n1
+Cc1cc(C(=O)NCC2CC(c3cccc(Br)c3)C2)n[nH]1
+O=C(NC[C@@H]1CCCOC1)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1
+Fc1ccc(CNC2CN(Cc3ccc(Br)cc3F)C2)cc1
+O=C(NCc1nnnn1-c1ccc(Cl)cc1Cl)[C@@H]1CCCCO1
+O=C(NC1C[NH+](Cc2cnns2)C1)[C@@H]1CCCC(F)(F)C1
+O=C1COc2cc(NC(=O)c3ccn(-c4ccccc4)n3)ccc2N1
+Cn1cc(C[NH2+]C[C@@H]2CCCC[C@H]2c2ccc(F)cc2)nn1
+Cc1ccc(CC(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
+Cc1cc(C(=O)NCC2CC(c3cccc(F)c3)C2)n[nH]1
+Cc1cc(CNC(=O)C2(c3ccc(F)cc3)CCC2)n[nH]1
+Fc1ccc([C@@H]2C[C@H]2[NH2+]Cc2noc(C3CCCC3)n2)cc1
+Cn1cc(C[NH2+]C[C@H]2CCCC[C@H]2c2ccc(F)cc2)cn1
+Cn1cc([C@H]2CCCC[C@H]2C[NH2+]Cc2ccc(F)cc2)cn1
+Cn1cc(C[NH2+][C@H]2CCCC[C@H]2Cc2ccc(F)cc2)cn1
+Cn1cc(C[NH2+]C[C@H]2CCCC[C@H]2c2cccc(F)c2)cn1
+O=C(NC[C@@H]1CCCOC1)c1ccn(-c2ccc(Cl)cc2Cl)n1
+C[NH+]1CC[C@]2(CCN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C2)C1
+C[NH+]1CCC[C@@H]2CN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C[C@@H]21
+C[NH+]1CC[C@@H]2CN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C[C@@H]2C1
+C[NH+]1CC[C@H]2CN(C(=O)c3csc(-c4ccc(Br)cc4)n3)C[C@H]2C1
+C[NH+]1CC[C@@H]2CN(C(=O)c3csc(-c4ccc(Br)cc4)n3)C[C@H]2C1
+C[NH+]1CC[C@H]2CN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C[C@@H]2C1
+C[NH+]1CC[C@@H]2CN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C[C@H]2C1
+O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)[C@H]1CCCOC1
+O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)[C@H]1CCCCO1
+Cn1cc(C(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@H]3C2)cn1
+O=C(Nc1ccn(-c2ccc(Br)cc2)n1)[C@H]1CCCOC1
+O=C(Nc1ccn(-c2ccc(Br)cc2)n1)[C@H]1CCCCO1
+C[NH+]1CC[C@H]2CN(C(=O)c3ccn(-c4ccc(Cl)cc4)n3)C[C@H]2C1
+O=C(Nc1ccn(-c2ccc(Br)cc2)n1)[C@@H]1CCCCO1
+O=C(Nc1ccn(-c2ccc(Br)cc2)n1)[C@@H]1CCCOC1
+O=C(N[C@@H]1CCCOC1)c1ccn(-c2ccc(Br)cc2)n1
+O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)[C@@H]1CCCCO1
+O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)[C@@H]1CCCOC1
+O=C(N[C@@H]1CCCOC1)c1cnn(-c2ccc(Cl)cc2)c1
+O=C(N[C@@H]1CCCSC1)c1ccn(-c2ccc(Br)cc2)n1
+N=c1[nH]cc(Br)cc1C(=O)N1CCCC(Cl)C1
+O=C(c1ccc(Br)c(Cl)c1)N1CCC=C(Cl)C1
+O=C(c1cccc(Br)c1)N1CCCC=C(Cl)C1
+CC1CN(C)CCN1C(=O)c1ccc(Cl)c(Cl)c1
+CC1CN(C)CCC1C(=O)c1ccc(Cl)c(Cl)c1
+O=C(c1ccc(F)cc1Cl)N1CCC=C(Cl)C1
+C[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(Br)cc1Br
+C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(Br)cc1Cl
+C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(Cl)cc1Br
+C[C@H]1C[NH+](C)CCN1C(=O)c1cc(Br)ccc1Cl
+C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(Br)cc1Br
+CC1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
+O=C(c1ccc(Cl)c(Br)c1)N1CCC=C(O)C1
+O=C(c1ccc(Br)c(Cl)c1)N1CCC=C(O)C1
+O=C(c1ccc(Cl)cc1Br)N1CCC=C(O)C1
+O=C(c1ccc(Br)cc1Cl)N1CCC=C(O)C1
+O=C(c1cc(Cl)ccc1Br)N1CCC=C(O)C1
+C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(Cl)cc1Cl
+C[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(Br)cc1Cl
+C[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(Cl)cc1Br
+FC(F)(F)c1cc(-c2nccs2)ccc1Cl
+FC(F)(F)c1ccc(-c2csnc2Cl)cc1
+FC(F)(F)c1cc(-n2cccn2)ccc1Cl
+FC(F)(F)c1ccc(-c2nc(Cl)cs2)cc1
+FC(F)(F)c1csc(-c2ccc(Cl)cc2)n1
+FC(F)(F)c1ccc(-c2csc(Cl)n2)cc1
+FC(F)(F)c1ccc(-c2nccs2)c(Cl)c1
+FC(F)(F)c1ncc(-c2ccc(Cl)cc2)s1
+FC(F)(F)c1cnc(-c2ccc(Cl)cc2)s1
+FC(F)(F)c1nc(-c2ccc(Cl)cc2)cs1
+FC(F)(F)c1ccc(-c2ncc(Cl)s2)cc1
+FC(F)(F)c1ccc(-c2cnc(Cl)s2)cc1
+FC(F)(F)c1cc(-c2ncco2)ccc1Cl
+FC(F)(F)c1cnc(-c2ccc(Cl)cc2)o1
+FC(F)(F)c1ccc(-c2nc(Cl)co2)cc1
+FC(F)(F)c1coc(-c2ccc(Cl)cc2)n1
+FC(F)(F)c1ccc(-c2coc(Cl)n2)cc1
+FC(F)(F)c1cc(-c2ccc(Cl)cc2)on1
+FC(F)(F)c1ccc(Cl)c(-c2ncco2)c1
+FC(F)(F)c1ccc(-c2cc(Cl)no2)cc1
+CC[NH+]1CCC[C@@H](C(=O)Nc2cc(Cl)c(Br)cc2Cl)C1
+Cc1cc(C(=O)N2CCN(c3ccn(C)n3)CC2)c(Cl)cc1Cl
+Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1Br
+Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)ccc1Cl
+Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Br
+N#Cc1ccc(N2CCN(C(=O)c3ccc(Br)cc3Cl)CC2)cc1
+N#Cc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Br)CC2)cc1
+N#Cc1ccc(C(=O)N2CCCC(c3ccc(Br)cc3)CC2)cc1
+Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1F
+Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br
+Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Br
+Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)ccc1F
+Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1
+Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(Br)c3)CC2)cc1
+Cc1ccc2[nH]c(C3CCN(C(=O)c4ccccc4C)CC3)nc2c1
+CC1(C)CC(C(=O)N2CCC(c3n[nH]c4ccccc34)CC2)C1
+Cn1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3F)CC2)n1
+Cn1cc(C(=O)N2CCN(c3cc(F)c(F)cc3F)CC2)cn1
+Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1C
+CC[C@@H]1CCCN(C(=O)Nc2cc(F)c(Br)cc2Cl)C1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(Cl)cc2F)nn1
+Fc1ccc(N2CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1
+Fc1ccc(N2CCN(Cc3noc(-c4ccc(Cl)cc4)n3)CC2)cc1
+Fc1ccc(CN2CCC(c3nc(-c4cccc(Cl)c4)no3)CC2)cc1
+Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(F)cc2F)n(C)n1
+Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2cccc(F)c2F)n(C)n1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(Cl)cc2F)cn1
+Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(F)cc2F)nn1C
+Cc1ccc(NC(=O)c2ccc(N3CCC4(CCC4)C3)cc2)c(Cl)c1
+Fc1ccc(-c2nnc(CN3CCN(c4ccc(F)cc4)CC3)o2)cc1
+Fc1ccc(-c2noc(CN3CCN(c4ccc(F)cc4)CC3)n2)cc1
+Fc1ccc(-c2nc(CN3CCN(c4ccc(F)cc4)CC3)no2)cc1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(F)cc2F)nn1
+Cc1cnc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2ccc(F)cc2F)cn1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2cc(F)ccc2F)nn1
+Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2cccc(F)c2F)nn1
+Cc1cnc(C[NH+]2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(F)cc2F)cn1
+Cc1ccc(C[NH+]2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(F)cc2F)nn1
+Cc1ncc(C(=O)N2C[C@@H]3C[C@H]2C[NH+]3Cc2cccc(F)c2F)cn1
+Cc1ncc(C[NH+]2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(F)cc2F)cn1
+Fc1ccc([C@H]2CCN(Cc3ccc(Br)cc3)C2)cc1
+Cc1ccc(C(=O)N2CCc3cc(Br)c(F)cc3C2)cc1C
+Fc1ccc(CN2CC[C@@H](c3ccc(Br)cc3)C2)cc1
+Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Br)cc2)nn1
+Clc1ccc([C@H]2CCCN2Cc2ccc(Br)cc2)cc1
+Cc1ccc(C(=O)N2CCc3cc(F)c(F)cc3C2)cc1Br
+Cc1cc(Br)cc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1
+CCN1CCN(C(=O)c2ccc3cc(Br)ccc3c2)CC1
+Cc1cc(C(=O)N2CCc3cc(Cl)c(Cl)cc3C2)ccc1F
+Cc1ccc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)cc1F
+Cc1ccc(C(=O)N2CCc3cc(Cl)c(Cl)cc3C2)cc1F
+Cc1ccc(C(=O)N2CCC[C@H]2c2ccccc2Br)cn1
+CCC1CCN(C(=O)c2ccc3cc(Br)ccc3n2)CC1
+Nc1ccc(C(=O)N2CCC(c3ccccc3Br)C2)cc1
+Cc1ccc(C(=O)N2CC[C@H](c3ccccn3)C2)c(Br)c1
+Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n[nH]1
+Fc1ccc(O[C@@H]2CCN(c3ccc(Br)cc3)C2)cc1
+Cc1cc(C(=O)N2CCc3cc(F)c(F)cc3C2)ccc1Cl
+Cc1cc(C(=O)N2CCc3cc(F)c(Cl)cc3C2)ccc1F
+Cc1ccc(C(=O)N2CCc3cc(F)c(F)cc3C2)cc1Cl
+O=C(c1ccccc1F)c1cc(F)ccc1Cl
+O=C(c1ccccc1F)c1cc(Cl)ccc1F
+O=C(c1ccccc1Cl)c1cc(Cl)ccc1Br
+Cc1ccccc1C(=O)c1cc(Cl)ccc1Br
+O=C(Cc1cc(Cl)ccc1Br)c1ccccc1
+O=C(Cc1cc(Br)ccc1Cl)c1ccccc1
+O=C(c1ccc(Cl)cc1)c1cc(Br)ccc1F
+O=C(c1ccc(F)cc1)c1cc(Br)ccc1Cl
+O=C(c1ccc(Br)cc1)c1cc(Cl)ccc1F
+N#C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1
+Cc1cc(Br)ccc1C(=O)c1ccc(Cl)cc1
+N[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1
+Clc1ccc(Cc2ccc(Cl)c(Cl)c2)cc1
+Clc1ccc(Br)c(Cn2ccc3ccccc32)c1
+OC(Cc1ccsc1)=NCc1ccc(Br)cc1
+OC(Cc1ccccc1)=NCc1ccc(Br)s1
+OC(Cc1cccs1)=NCc1ccc(Br)cc1
+OC(Cc1ccc(Br)s1)=NCc1ccccc1
+OC(Cc1ccc(Br)cc1)=NCc1cccs1
+OC(Cc1ncc(Br)s1)=NCc1ccccc1
+N#Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)cc3Cl)CC2)cc1
+N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3Br)CC2)cc1
+N#Cc1ccc(CN2CCN(C(=O)c3ccc(Br)cc3Cl)CC2)cc1
+N#Cc1ccc(NC(=O)N2CCN(c3ccc(Br)cc3Cl)CC2)cc1
+N#Cc1cccc(NC(=O)N2CCN(c3ccc(Cl)cc3Br)CC2)c1
+N#Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3Br)CC2)cc1
+N#Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccc(F)cc2Br)cc1
+CCc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)nn1C
+COc1ccc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1Cl
+COc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1F
+COc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1F
+CC[NH+]1CCN(C(=O)c2cc(C)n(-c3ccc(Cl)c(F)c3)n2)CC1
+N#Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccc(F)cc2Cl)cc1
+CC[NH+]1CCC[C@@H](C(=O)Nc2cc(-c3nn[n-]n3)ccc2F)C1
+COc1cc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)ccc1F
+COc1ccc(N2CCN(C(=O)c3ccc4nccn4c3)CC2)cc1F
+N#Cc1ccc(CC2CCCCN2C(=O)c2ccc(Br)cc2Cl)cc1
+COc1ccc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1F
+COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1F
+COc1ccc(N2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)cc1F
+CC(Br)C(=O)N1CCN(c2cccc3ccccc23)CC1
+Cc1ccc(C(=O)N2CCc3ccc(F)cc3C2)c(Cl)c1
+Clc1ccc(-c2noc([C@H]3CC[C@H]4CCCC[NH+]4C3)n2)cc1
+Cc1ccc(C(O)=NC2CCN(c3cccc4ccccc34)CC2)cn1
+Cc1ccc(N=C(O)N2CCC(c3cccc4ccccc34)CC2)cn1
+[NH3+][C@@H]1CCN(C(=O)c2ccc(Cl)nc2)CC12CCC2
+C[C@@H]1CN(C(=O)c2ccc(Br)c(F)c2)CCC[NH+]1C
+Clc1ccc(NCc2ccc(Br)cc2)c(Cl)c1
+[NH3+][C@H]1CCN(C(=O)c2ccc(Cl)cn2)CC12CCC2
+[NH3+][C@H]1CCN(C(=O)c2cccc(Cl)n2)CC12CCC2
+[NH3+][C@H]1CCN(C(=O)c2ccc(Cl)nc2)CC12CCC2
+Cn1ncc(N2CCN(c3cccc4ccccc34)CC2)n1
+CC1=C(F)CN(C(=O)c2cccc3ccccc23)CC1
+Cc1ccc(N=C(O)N2CCN(c3cccc4ccccc34)CC2)cn1
+O=C(Nc1ccc(Cl)cc1)c1cc(Br)c[nH]1
+Brc1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
+Brc1ccc(-c2noc(-c3cccc4ccccc34)n2)cn1
+Cc1cc2c(=O)nc(Cc3ccc(Cl)cc3)[nH]c2s1
+Clc1ccc(OCc2ccc(Br)cc2)c(Cl)c1
+NS(=O)(=O)[C@@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1
+CC(C)[C@@H](C(=O)Nc1ccc(Br)c(Cl)n1)[NH+](C)C
+CC(C)[C@@H](C(=O)Nc1cnc(Br)c(F)c1)[NH+](C)C
+CC(C)[C@@H](C(=O)Nc1c(Br)ccnc1Cl)[NH+](C)C
+CC(C)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)[NH+](C)C
+CCSc1nnc(-c2ccc(Cl)cc2Cl)n1CC
+CC(C)[C@@H](C(=O)Nc1ccc(Br)c(Br)n1)[NH+](C)C
+Cc1ccc(NC(=O)[C@H]2CCc3cn[nH]c3C2)cc1Br
+CC(C)[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+](C)C
+Cc1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1Br
+Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(Br)c1
+Cn1ncc(Nc2ccc(Br)c(Cl)c2)c1C(=O)O
+CC(C)[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)[NH+](C)C
+CC(C)[C@@H](C(=O)Nc1ccc(Cl)c(Br)c1)[NH+](C)C
+CC(C)[C@@H](C(=O)Nc1cc(Cl)cc(Br)c1)[NH+](C)C
+CC(C)[C@H](C(=O)Nc1ccc(Br)c(Cl)n1)[NH+](C)C
+Cc1ccc(C(=O)Nc2cccc3[nH]ncc23)cc1Br
+CC(C)[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)[NH+](C)C
+CCSc1nnc(-c2ccc(Br)cc2F)n1CC
+CC(C)[C@H](C(=O)Nc1ccc(Br)cc1Br)[NH+](C)C
+CC(C)[C@H](C(=O)Nc1cc(Br)ccc1Br)[NH+](C)C
+Fc1ccc(-c2noc(C[NH+]3C[C@H]4CCCC[C@H]4C3)n2)cc1
+Clc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
+Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(Br)c1
+Fc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)c(Cl)c1
+Clc1ccc(C[NH+]2CCN(c3ccc(Cl)cc3Cl)CC2)nc1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3Br)CC2)cc1
+Fc1ccc(N2CCN(Cc3ccc(Br)cc3Cl)CC2)cc1
+Cc1ccc2nc(CC(=O)Nc3ccc(Br)cc3)[nH]c2c1
+Fc1ccc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)c(Cl)c1
+Cc1ccn(C2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1
+Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n[nH]1
+Clc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1
+C[NH+]1CC[C@@]2(CCCN(C(=O)c3ccc4ccc(F)cc4n3)C2)C1
+Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(Cl)c1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1
+Fc1ccc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)c(F)c1
+Fc1ccc(-c2noc(C[NH+]3CC[NH+]4CCC[C@H]4C3)n2)cc1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3ccc4cc(F)ccc4n3)C2)C1
+Fc1ccc(N2CCN(Cc3ccc(Br)cc3F)CC2)cc1
+Fc1ccc(N2CCN(Cc3ccc(F)cc3Br)CC2)cc1
+C[NH+]1CCC[C@H](C(=O)Nc2ccc(Br)cc2Br)C1
+C[NH+]1CCC[C@H](NC(=O)c2cc(Br)ccc2Br)C1
+C[NH+]1CCC[C@H](C(=O)Nc2cc(Br)ccc2Br)C1
+C[NH+]1CCC[C@H](C(=O)Nc2ccc(Br)c(Br)c2)C1
+C[NH+]1CCC[C@H](NC(=O)c2ccc(Br)c(Br)c2)C1
+C[NH+]1CCC[C@@H](C(=O)Nc2ccc(Br)c(Br)c2)C1
+C[NH+]1CCC[C@@H](NC(=O)c2ccc(Br)c(Br)c2)C1
+C[C@H]1C[C@@H](NC(=O)c2cc(Br)ccc2Br)CC[NH2+]1
+C[NH+]1CCC[C@@H](C(=O)Nc2ccc(Br)cc2Br)C1
+C[NH+]1CCC[C@@H](C(=O)Nc2cccc(Br)c2Br)C1
+C[NH+]1CCC[C@@H](C(=O)Nc2cc(Br)ccc2Br)C1
+C[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)c(Br)c2)CC[NH2+]1
+[NH3+][C@H]1CCC[C@H](C(=O)Nc2ccc(Br)cc2Br)C1
+C[C@H]1C[C@H](NC(=O)c2cc(Br)ccc2F)CC[NH2+]1
+C[C@H]1C[C@H](NC(=O)c2ccc(Br)c(F)c2)CC[NH2+]1
+C[C@H]1C[C@H](C(=O)Nc2ccc(Br)c(F)c2)CC[NH2+]1
+C[C@H]1C[C@H](NC(=O)c2ccc(F)c(Br)c2)CC[NH2+]1
+C[C@@H]1CCCN(C(=O)Nc2ccc(Br)c(Cl)c2)C1
+C[C@@H]1CCCN(C(=O)Nc2ccc(Cl)c(Br)c2)C1
+[NH3+][C@@H]1CCC[C@H](NC(=O)c2ccc(Br)c(Br)c2)C1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Br)ccc2Cl)cc1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Cl)ccc2Br)cc1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Cl)ccc2F)cc1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(F)ccc2Cl)cc1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1
+Cc1ccc(Cl)c([C@@H](C)NS(=O)(=O)c2ccc(F)cc2)c1
+Cc1ccc(F)c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1
+C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1cc(Cl)ccc1F
+C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1cc(Cl)ccc1Br
+C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1cc(Br)ccc1F
+C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1cc(Br)ccc1Cl
+C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1cc(F)ccc1Cl
+C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1cc(F)ccc1Br
+C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1cc(Cl)ccc1Cl
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(Br)ccc2F)cc1
+Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc(F)ccc2Br)cc1
+O=C(NCc1cc(Br)ccc1Cl)c1ccc(Br)cn1
+O=C(NCc1cc(Cl)ccc1F)c1ccc(Br)cn1
+O=C(NCc1cc(Br)ccc1F)c1ccc(Cl)cn1
+O=C(NCc1cc(Br)ccc1Cl)c1ccc(F)cn1
+Cc1[nH]c(-c2noc(Cc3ccc(Br)cc3)n2)c[nH+]1
+Cc1nc(SCC(=O)c2ccc(Cl)cc2)n(C)n1
+Cc1cc(-c2nc(Cc3ccc(Br)cc3)no2)n[nH]1
+[S-]c1nnc(C2CCCC2)n1Cc1ccc(Br)cc1
+C[C@@H]1CCCCC[NH+]1Cc1nnnn1-c1ccc(Cl)cc1
+Fc1ccc(Cc2nc(-c3ccc(Br)s3)no2)cc1
+Fc1ccc(Cc2noc(-c3ccc(Br)s3)n2)cc1
+Fc1ccc(C2CCC(Nc3ncccc3Br)CC2)cc1
+Clc1ccc(Cc2noc(-c3ccc(Br)s3)n2)cc1
+Clc1ccc(Cc2nc(-c3ccc(Br)s3)no2)cc1
+Clc1ccc(-c2noc(Cc3ccc(Br)cc3)n2)s1
+Sc1nnc(C2CCCC2)n1Cc1ccc(Br)cc1
+Cc1ncc(C[NH+]2CC[C@H](c3ccc(Br)cc3)C2)[nH]1
+O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)nn1
+O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(Cl)c1
+O=C(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1
+O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Br)cc1
+O=C(Nc1ccc(Br)c(Br)c1)c1ccc(Cl)cc1
+Cn1cc(C[NH+]2CC[C@H](c3ccc(Br)cc3)C2)cn1
+Clc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1
+Cc1ccn(Cc2cc(Cl)c(Cl)cc2Cl)n1
+CC(C)(N)C(O)=NC(C)(C)c1ccc(Cl)cc1Cl
+CC(C)(C)C(O)=NC(C)(C)c1ccc(Cl)cc1Cl
+Cc1n[nH]c(Cc2c(F)cc(Br)cc2F)n1
+CC(N=C(O)c1ccc(Br)nc1)c1ccc(Cl)cc1Cl
+CC(C(O)=Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl
+CC(C)(CC(F)(F)F)C(=O)c1ccc(Br)cc1Cl
+CC(C)(C)CC(C)(C)C(=O)c1ccc(Cl)cc1Cl
+O=C(O)c1ccc(Br)cc1Cl
+Cc1ncsc1C(O)=NC(C)(C)c1ccc(Br)cc1Cl
+CC1CCCC(N=C(O)C(N)c2ccc(Cl)cc2Cl)C1
+CC(C)(N=C(O)C1CCNCC1)c1ccc(Cl)cc1Cl
+CC(N=C(O)C1CCN(C)CC1)c1ccc(Cl)cc1Cl
+CC(C)(N=C(O)C1CCCNC1)c1ccc(Cl)cc1Cl
+CC1CCCN1C(O)=NC(C)(C)c1ccc(Cl)cc1Cl
+CC(C)(N=C(O)C1CCCCN1)c1ccc(Cl)cc1Cl
+Cc1ccc(C(=O)C2CN(C)c3ccccc32)c(Br)c1
+O=C(O)c1cc(C(F)(F)F)c(Cl)cc1Cl
+CC(C)(N=C(O)C(F)(F)F)c1ccc(Br)cc1Cl
+CC(N=C(O)N1CCN(C)CC1)c1ccc(Cl)cc1Cl
+Cc1nc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)sc2[nH]1
+Cc1cc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)[nH]c2[nH]1
+Cc1cc2cc(C(=O)N[C@@H]3CCN(c4ccccc4)C3=O)[nH]c2o1
+Cc1cc2cc(C(=O)N[C@@H]3CCN(c4ccccc4)C3=O)oc2[nH]1
+Cc1cc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)sc2[nH]1
+CC(C)(C(N)=O)c1ccc(Br)cc1
+O=C(NC1CCCCC1)C(O)=Nc1cc(Cl)ccc1Cl
+Cc1ccc(N2C(=O)C(SCC(O)=Nc3ccccc3)C2=O)cc1
+O=C(CC[NH+]1CCCCC1)Nc1cccnc1Br
+Cc1cc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)[nH]c2o1
+Cc1cc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)oc2[nH]1
+Cc1ccc(NC(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1
+Cc1cccc(NC(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1
+Cc1cccc(NC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1
+COc1ccc(N2C(=O)CN=C(O)C(c3ccccc3)C2=O)cc1
+Cc1ccnc(NC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1
+NC(=O)c1ccc(Br)cn1
+O=C(Cc1ccc(Cl)s1)NC1CCCCC1
+Cc1nc2cc(C(=O)N[C@H]3CCN(c4ccccc4)C3=O)sc2s1
+Cc1ccc(CC=O)cc1
+Clc1ccc(CN2CCN3CCCC3C2)c(Br)c1
+CC1CN(Cc2ccc(Cl)c(F)c2)CCN1
+CN1CCN(Cc2ccc(F)c(Cl)c2)CC1
+CN1CCN(Cc2ccc(Cl)c(F)c2)CC1
+CC1CN(Cc2ccc(Cl)cn2)CC(C)N1
+CC1(C)CN(Cc2ccc(Cl)cc2)CC1N
+CC1CN(Cc2ccc(Cl)cc2)CC(C)N1
+CC1(C)CN(Cc2ccc(Cl)cc2)CCN1
+CC1(N)CCN(Cc2ccc(Cl)cc2)CC1
+CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1
+NC1CCCCN(C(=O)c2ccc(Cl)cc2)C1
+CC1CNCCN(C(=O)c2ccc(Cl)cc2)C1
+CN1CCN(Cc2ccc(N)c(Cl)c2)CC1
+CN1CCN(Cc2ccc(Cl)c(N)c2)CC1
+FC1(F)CCN(Cc2ccc(Br)cc2)CC1
+C[C@H]1CCN(Cc2ccc(Br)cc2)C1=O
+CC1CN(C(=O)c2ccc(Cl)cc2)CC(C)N1
+Brc1ccc(CN2CCC3(CCC3)C2)cc1
+Brc1ccc(CN2CCC(C3CC3)C2)cc1
+Brc1ccc(CN2CCC3(CC2)CC3)cc1
+O=C(c1ccc(Br)cc1Br)N1CCC[C@@H](F)C1
+O=C(c1ccc(Cl)cc1Br)N1CCCC(Cl)C1
+Cc1cc(Br)ccc1C(=O)N1CCC[C@H](Br)C1
+Cc1cc(Cl)c(C(=O)N2CCCN(C)CC2)s1
+N[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+N[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+N[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+N[C@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+N[C@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1
+[NH3+][C@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+C[C@H]1CCCN(C(=O)c2cc(Br)ccc2Br)C1
+C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+C[C@@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Br)C1
+C[C@H]1CCCN(C(=O)c2cc(Cl)ccc2Br)C1
+C[NH+]1CCCN(C(=O)c2cc(Br)sc2Cl)CC1
+O=C(c1ccc(Br)cc1F)N1CCC[C@H](F)C1
+Fc1ccc([C@H]2CCCN(Cc3nnc4n3CCCC4)CC2)cc1
+Brc1ccc(CN2CCN(c3ncnc4c3CCCC4)CC2)cc1
+Fc1ccc(CN2CCN(c3ncnc4c3CCCC4)CC2)cc1
+Brc1ccc(N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1
+Fc1ccc(N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1
+Clc1ccc(CN2CCN(c3ncnc4c3CCCC4)CC2)cc1
+O=C(N1CCC[C@@H](Cc2c(Cl)cccc2Cl)C1)C(F)(F)F
+O=C(N1CCC[C@H](Cc2c(Cl)cccc2Cl)C1)C(F)(F)F
+Clc1ccc(N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1
+Fc1ccc(N2CC[NH+](Cc3cnc4ccccn34)CC2)c(F)c1
+Clc1ccc(N2CCN(Cc3cccc4c3CCCN4)CC2)cc1
+O=C1Cc2cc(C(=O)Nc3ccc(Br)cc3)ccc2N1
+O=C(N1CCC[C@@H](Cc2c(F)cccc2Cl)C1)C(F)(F)F
+Fc1cc(Br)cc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
+Fc1ccc(CN2CCN(c3ccc(Br)cc3)CC2)cc1F
+Cn1ncc(Cl)c1C(=O)NCc1ccc(Br)cc1
+Nc1ccc(N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1
+Brc1ccc(C[NH+]2CCC([NH+]3CCC[C@@H]4CCCC[C@H]43)CC2)cc1
+Brc1ccc(C[NH+]2CCC([NH+]3CCC[C@H]4CCCC[C@@H]43)CC2)cc1
+Brc1ccc(N2CC[NH+](Cc3nnc4n3CCCCC4)CC2)cc1
+CC(N=C(O)c1ccc(Br)nc1)c1ccc(Cl)c(Cl)c1
+CC(N=C(O)c1ccc(Cl)nc1)c1ccc(Br)c(Cl)c1
+CC(N=C(O)c1ccc(Br)cn1)c1ccc(Cl)c(Cl)c1
+CC(N=C(O)c1ccc(Cl)nc1)c1ccc(Cl)c(Br)c1
+CC(N=C(O)c1cncc(Br)c1)c1ccc(Cl)c(Cl)c1
+Cc1nc(C)c(C(O)=NC(C)c2ccc(Cl)c(F)c2)s1
+Cc1c(C(O)=NC(C)c2ccc(F)c(Cl)c2)cnn1C
+Cc1c(C(O)=NC(C)c2ccc(Cl)c(F)c2)cnn1C
+Cc1c(C(O)=NC(C)c2ccc(Cl)c(Cl)c2)cnn1C
+Cc1nc(C)c(C(O)=NC(C)c2ccc(Cl)c(Cl)c2)s1
+CC(N=C(O)c1cccc(Br)c1)c1ccc(Cl)c(Br)c1
+CC(N=C(O)c1ccc(Cl)cc1)c1ccc(Br)c(Br)c1
+CC(N=C(O)c1ccc(Br)cc1)c1ccc(Cl)c(Br)c1
+CC(N=C(O)c1ccc(Br)cc1)c1ccc(Br)c(Cl)c1
+CC(N=C(O)c1cccc(Br)c1)c1ccc(Br)c(Cl)c1
+O=C(CCN=C(O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
+CC(N=C(O)c1ccc(Cl)nc1)c1ccc(F)c(Br)c1
+CC(N=C(O)c1ccc(Cl)nc1)c1ccc(Br)c(F)c1
+CC(N=C(O)c1ccc(Br)nc1)c1ccc(F)c(Cl)c1
+CC(N=C(O)c1ccc(Br)nc1)c1ccc(Cl)c(F)c1
+O=C(C[NH+]1CC[C@H](F)C1)Nc1ccc(Br)c(Br)c1
+O=C(C[NH+]1CC[C@@H](F)C1)Nc1ccc(Br)c(Br)c1
+O=C(C[NH+]1CC[C@H](O)C1)Nc1ccc(Br)c(Cl)c1
+O=C(C[NH+]1CC[C@H](O)C1)Nc1ccc(Cl)c(Br)c1
+O=C(C[NH+]1CC[C@H](F)C1)Nc1ccc(Br)c(Cl)c1
+O=C(C[NH+]1CC[C@H](F)C1)Nc1ccc(Cl)c(Br)c1
+C[NH+]1CCC[C@H]1CC(=O)Nc1ccc(Br)c(Br)c1
+C[C@H]1CCC[NH+]1CC(=O)Nc1ccc(Br)c(Br)c1
+O=C(C[NH+]1CC[C@H](O)C1)Nc1ccc(Cl)c(Cl)c1
+O=C(C[NH+]1CC[C@@H](F)C1)Nc1ccc(Cl)c(Br)c1
+O=C(C[NH+]1CC[C@@H](F)C1)Nc1ccc(Br)c(Cl)c1
+O=C(C[NH+]1CC[C@H](O)C1)Nc1ccc(Br)c(Br)c1
+C[C@@H]1CCC[NH+]1CC(=O)Nc1ccc(Br)c(Br)c1
+C[NH+]1CCC[C@@H]1CC(=O)Nc1ccc(Br)c(Br)c1
+C[C@H]1CCC[NH+]1CC(=O)Nc1ccc(Br)c(Cl)c1
+C[NH+]1CCC[C@H]1CC(=O)Nc1ccc(Cl)c(Br)c1
+C[NH+]1CCC[C@H]1CC(=O)Nc1ccc(Br)c(Cl)c1
+C[C@H]1CCC[NH+]1CC(=O)Nc1ccc(Cl)c(Br)c1
+C[C@H]1CCC[NH+]1CC(=O)Nc1cc(Cl)cc(Br)c1
+O=C(C[NH+]1CC[C@@H](O)C1)Nc1ccc(Cl)c(Cl)c1
+Cc1nnc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1
+O=C([O-])C1CC[NH+](Cc2c[nH]c3cccc(F)c23)CC1
+Fc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
+CC1(F)CCN(C(=O)c2ccc(-n3cccn3)cc2)C1
+Cc1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
+Cc1ccc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1
+Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3C)CC2)cc1
+Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1
+Cc1nc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n[nH]1
+Clc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)nc1
+Clc1ccc(CN2CCN(c3ccc(Br)cc3)CC2)cc1
+Clc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1
+Clc1cccc(N2CCN(Cc3ccc(Br)cc3)CC2)c1
+Cc1nc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n[nH]1
+Clc1ccc([C@@H]2CCC[NH+](Cc3ccc(Cl)cn3)C2)cc1
+Clc1ccc(N2CC[NH+](Cc3ccc(Br)cn3)CC2)nc1
+Clc1ccc(C[NH+]2CCN(c3ccc(Br)cn3)CC2)nc1
+Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
+Fc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc1
+Fc1ccc(CN2CCN(c3ccc(Cl)cn3)CC2)cc1
+Cn1cc(NC2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)cn1
+Cn1cc(C2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cn1
+Cn1ccc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)CC2)n1
+Cn1ccc(C(=O)NC2CCN(c3ccc(F)c(Cl)c3)CC2)n1
+Cn1ccc(C2CCN(C(=O)Nc3ccc(Cl)c(F)c3)CC2)n1
+Cn1cc(C(=O)NC2CCN(c3ccc(F)c(Cl)c3)CC2)cn1
+Cn1cc(C2CCN(C(=O)Nc3ccc(Cl)c(F)c3)CC2)cn1
+Cn1cc(NC(=O)N2CCC(c3ccc(F)c(Cl)c3)CC2)cn1
+Cn1ccc(C(=O)NC2CCCN(c3ccc(F)c(Cl)c3)C2)n1
+Cn1cc(C(=O)N2CCC(Nc3ccc(F)c(Cl)c3)CC2)cn1
+Cn1cc(CN2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cn1
+Cn1ccc(C(=O)N2CCC(Cc3ccc(F)c(Cl)c3)CC2)n1
+Cn1ccc(C(=O)N2CCC(Cc3ccc(Cl)c(F)c3)CC2)n1
+Cn1cc(C(=O)NC2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1
+Cn1cc(N2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cn1
+Cn1ccc(C(=O)NC2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
+[NH3+][C@@H]1CCC[C@H](NC(=O)c2csc(-c3ccc(F)c(F)c3)n2)C1
+C[C@@H]1CCC[C@H](NC(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
+Cc1nc(CC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n[nH]1
+Cn1ccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)c(Cl)c3)C2)n1
+Cc1nnc(N=C(O)CCC(C)c2ccc(Cl)cc2)s1
+CC(C)CN=C(O)N=C(O)Cc1ccc(Cl)c(Cl)c1
+CC(CC#N)n1cnnc1-c1ccc(F)cc1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+CC(CC(O)=Nc1ccc(Cl)nc1)c1ccc(Br)cc1
+CC(CN=C(O)c1ccc(Cl)nc1)c1ccc(Br)cc1
+CC(CC(O)=Nc1ccc(Br)cn1)c1ccc(Cl)cc1
+CC(CC(O)=Nc1ccc(Cl)cn1)c1ccc(Br)cc1
+CC(CC(O)=Nc1ccc(Br)nc1)c1ccc(Cl)cc1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+CC(CCCN)n1ccnc1-c1ccc(Br)cc1
+C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2Br)C1
+O=C(c1ccc(Cl)cc1Br)N1CCCC(Br)C1
+Brc1cccc(N2CCC(n3ccnn3)CC2)c1
+CC(N)c1c(Br)cnn1-c1ccc(Cl)cc1
+C[C@H]1CCCN(C(=O)c2ccc(Br)cc2Cl)C1
+Cc1csc(N=C(O)CCC(C)c2ccc(Cl)cc2)n1
+Cc1ccc(N=C(O)CC(C)c2ccccc2)cc1Br
+Cc1cc(N=C(O)CC(C)c2ccccc2)ccc1Br
+CC(C)C(=O)N1CCN(C(=O)C(C)Cl)CC1
+FC(F)(F)c1ccccc1-c1cc(Cl)[nH]n1
+CC(N=C(O)c1ccc(Br)cc1Cl)c1ccc(Br)cc1
+CC(N=C(O)c1cc(Br)ccc1Cl)c1ccc(Br)cc1
+CC(N=C(O)c1cc(Cl)ccc1Br)c1ccc(Br)cc1
+CC(N=C(O)c1cc(Br)ccc1Br)c1ccc(Cl)cc1
+FC(F)(F)c1ccccc1-c1n[nH]c(Cl)n1
+Cc1ccc(C(=O)C2CCCc3cc(Br)ccc32)cc1
+O=C(c1c(F)cc(Cl)cc1Cl)N1CCCCC1
+CC[C@@H](C)N=C(O)c1cc(Cl)ccc1C(F)(F)F
+O=C(CN=C(O)c1ccc(Br)s1)c1ccc(Cl)cc1
+O=C(CN=C(O)c1cc(Br)cs1)c1ccc(Cl)cc1
+CC1CCCN(C(C)C(O)=Nc2ccc(Cl)cc2Cl)C1
+FC(F)(F)c1ccccc1-c1ncc(Br)s1
+FC(F)(F)c1ccccc1-c1csc(Br)n1
+FC(F)(F)c1ccccc1-c1nc(Br)cs1
+CC[C@H](C)N=C(O)c1cc(Br)ccc1C(F)(F)F
+CC(C)(C)N=C(O)c1cc(Br)ccc1C(F)(F)F
+O=C(c1cc(Br)c(Cl)cc1Br)N1CCNCC1
+CC(N=C(O)c1ccc(Br)cc1Cl)c1ccc(F)cc1
+CC(N=C(O)c1cc(Br)ccc1Cl)c1ccc(F)cc1
+C[C@@H]1[NH2+]CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)[C@@H]1C
+Fc1ccc(-c2nc(C[NH+]3C[C@H]4CC=CC[C@H]4C3)no2)cc1
+C[C@@H]1[NH2+]CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)[C@H]1C
+Brc1ccc(-c2nnc(-c3noc(-c4ccccc4)n3)s2)cc1
+C[C@@H]1[C@@H](C)[NH2+]CCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1
+Fc1ccc(-n2nnnc2CN2CCN3CCCCC3C2)cc1
+Clc1ccc(-c2noc([C@@H]3CCN(c4ccccc4)C3)n2)cc1
+Clc1ccc(N2CC[C@@H](c3nc(-c4ccccc4)no3)C2)cc1
+Brc1ccc(-c2noc(-c3ccc(N4CCCC4)cc3)n2)cc1
+Clc1ccc(N2CC[C@H](c3nc(-c4ccccc4)no3)C2)cc1
+Clc1ccc(N2CC[C@H](c3noc(-c4ccccc4)n3)C2)cc1
+Clc1ccc(-c2noc([C@H]3CCN(c4ccccc4)C3)n2)cc1
+C[C@@H]1CN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CCC[NH2+]1
+Clc1ccc(-c2noc(-c3ccc(N4CCCC4)cc3)n2)cc1
+C[C@@H]1CN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC[NH+]1C
+C[C@@H]1[NH2+]CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)[C@H]1C
+C[C@@H]1C[NH+](Cc2csc(-c3ccc(F)cc3)n2)CCN1C
+C[C@@H]1C[C@H](C)C[NH+](Cc2nnnn2-c2ccc(Cl)cc2)C1
+Brc1ccc(-c2noc(-c3csc(-c4ccccc4)n3)n2)cc1
+Brc1ccc(-c2ccc(-c3noc(-c4cccs4)n3)nc2)cc1
+Cc1nc2ccc(C(=O)N3Cc4ccc(F)cc4C3)cc2[nH]1
+Cc1nc2cc(C(=O)N3Cc4ccc(F)cc4C3)ccc2[nH]1
+Cc1cc2cc(C(=O)N3Cc4ccc(F)cc4C3)cnc2[nH]1
+Cc1nc2cc(C(=O)N3Cc4cccc(F)c4C3)ccc2[nH]1
+Cc1nc2ncc(C(=O)N3Cc4ccc(Cl)cc4C3)cc2[nH]1
+Cc1nc2cc(C(=O)N3Cc4ccc(Cl)cc4C3)cnc2[nH]1
+Cc1nc2ncc(C(=O)N3Cc4ccc(F)cc4C3)cc2[nH]1
+Nc1ccc2cc(C(=O)N3Cc4ccc(F)cc4C3)[nH]c2c1
+Nc1ccc2[nH]c(C(=O)N3Cc4ccc(F)cc4C3)cc2c1
+Nc1ccc2cc(C(=O)N3Cc4ccc(Cl)cc4C3)[nH]c2c1
+Cc1nc2ccc(C(=O)N3Cc4ccc(F)cc4C3)cn2n1
+Cc1nc2ccc(C(=O)N3Cc4ccc(Cl)cc4C3)cc2[nH]1
+Cc1nc2cc(C(=O)N3Cc4ccc(Cl)cc4C3)ccc2[nH]1
+Cc1nc2ncc(C(=O)N3Cc4ccc(F)cc4C3)cc2s1
+Cc1ccc2cc(C(=O)N3Cc4ccc(F)cc4C3)[nH]c2c1
+Cc1cc2cc(C(=O)N3Cc4ccc(F)cc4C3)ccc2[nH]1
+Cc1ccc2[nH]cc(C(=O)N3Cc4ccc(F)cc4C3)c2c1
+Cc1ccc2c(C(=O)N3Cc4ccc(F)cc4C3)c[nH]c2c1
+Cc1cc2ccc(C(=O)N3Cc4ccc(F)cc4C3)cc2[nH]1
+Cn1ncc2ccc(C(=O)N3Cc4ccc(F)cc4C3)cc21
+CN1CCCc2cc(S(=O)(=O)c3cc(F)c(F)cc3Cl)ccc21
+N#CN1CCc2cc(S(=O)(=O)c3ccc(F)cc3Cl)ccc21
+CN1Cc2ccc(S(=O)(=O)c3ccc(Br)cc3F)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3cc(Br)ccc3F)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(F)cc3Br)cc2C1
+Nc1ccc(S(=O)(=O)N2CCc3ccc(F)cc3CC2)c(Cl)c1
+Cc1ccc(S(=O)(=O)N2CCc3cccc(F)c3CC2)c(Cl)c1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Br)c(F)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3cc(F)cc(Br)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(F)c(Br)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Br)cc3Cl)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3cc(Br)ccc3Cl)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3Br)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Cl)c(Br)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1
+NC1Cc2ccc(S(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Cl)c(F)c3)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3F)cc2C1
+CN1Cc2ccc(S(=O)(=O)c3ccc(F)cc3Cl)cc2C1
+O=C(c1cc(Br)cs1)N1CCN(c2ccc(Cl)cc2)CC1
+O=C(c1ccc(Br)s1)N1CCN(c2cccc(Cl)c2)CC1
+O=C(c1cc(Br)cs1)N1CCN(c2cccc(Cl)c2)CC1
+O=C(c1ccc(Br)s1)N1CCN(c2ccc(Cl)cc2)CC1
+O=C(c1ccc(Cl)s1)N1CCN(c2ccc(Br)cc2)CC1
+O=C(c1ccc(Cl)s1)N1CCN(c2cccc(Br)c2)CC1
+[NH3+][C@@H]1CCCN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C1
+Cc1nc([C@@H]2CCCN(C(=O)c3ccc(Br)cc3)C2)n[nH]1
+O=C(c1ccc(Br)s1)N1CCN(c2cccc(Br)c2)CC1
+Cc1ccc(C(=O)N2CCN(c3cccc(Br)c3)CC2)s1
+Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)s1
+Cc1ccc(N2CCN(C(=O)c3ccc(Br)s3)CC2)cc1
+Cc1cccc(N2CCN(C(=O)c3cc(Br)cs3)CC2)c1
+Cc1csc(C(=O)N2CCN(c3cccc(Br)c3)CC2)c1
+Cc1ccc(N2CCN(C(=O)c3cc(Br)cs3)CC2)cc1
+Cc1csc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1
+Cc1cccc(N2CCN(C(=O)c3ccc(Br)s3)CC2)c1
+Cc1ccc(C(=O)N2CCOC(c3ccc(Br)cc3)C2)s1
+Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(Br)cc2)no1
+Cn1cc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)cn1
+Cl[C@@H]1CCCN(c2nnc(-c3ccccc3)s2)C1
+Nc1ccc(N=C(O)C2(c3ccccc3)CCOCC2)nc1
+Cc1ccc(C(O)=NC2CCN(c3ccccc3)CC2)cn1
+Cc1ccc(N=C(O)C2CCN(c3ccccc3)CC2)nc1
+NC(=O)c1ccc(F)cc1
+CC(C)(C)c1cccc(-c2ncc(Cl)s2)c1
+CC(C)(C)c1csc(-c2cccc(Cl)c2)n1
+CC(C)(C)c1nc(-c2cccc(Cl)c2)cs1
+ClC1CCCC(c2noc(-c3ccccc3)n2)C1
+Nc1ccc(N=C(O)C2CCN(c3ccccc3)CC2)cn1
+OC(CN=C(O)c1ccc(Cl)cc1)=NCc1ccccc1
+OC(=NCCc1ccccc1)N=C(O)c1ccc(Cl)cc1
+Brc1ccc(-c2nsc(-c3ccccc3)n2)cc1
+Brc1ccc(-c2nnc(-c3ccccc3)s2)cc1
+Clc1nnc(N2CCN(c3ccccc3)CC2)s1
+O=C(O)[C@@H](c1ccccc1)c1ccc(Cl)cc1
+OC(CN=C(O)c1ccc(F)cc1)=NCc1ccccc1
+Brc1ccc(-c2csc(-c3ccccc3)n2)cc1
+Brc1ccc(-c2cnc(-c3ccccc3)s2)cc1
+Brc1ccc(-c2ncc(-c3ccccc3)s2)cc1
+Fc1ccc(N2CCC(c3ncc(Br)s3)CC2)c(F)c1
+Cc1nc(C2CCN(c3ccc(F)cc3Br)CC2)n[nH]1
+Cc1nc(C2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1
+CC1([NH3+])CCN(C(=O)c2ccc(F)c(Cl)c2)C1
+Cc1noc([C@H]2CCCN(c3ccc(Br)cc3F)C2)n1
+Cc1noc([C@H]2CCCN(c3ccc(F)cc3Br)C2)n1
+Cc1nc(C2CCN(c3ccc(F)cc3F)CC2)n[nH]1
+Cc1nnc(C2CCN(c3ccc(F)cc3F)CC2)[nH]1
+O=C(c1ccc(Cl)c(Br)c1)N1CCc2n[nH]nc2C1
+Cc1noc([C@H]2CCCN(c3ccc(F)cc3F)C2)n1
+Cc1noc([C@@H]2CCCN(c3ccc(Br)cc3F)C2)n1
+Cc1noc([C@@H]2CCCN(c3ccc(F)cc3Br)C2)n1
+Nc1ccc(C(=O)N2CCc3nc[nH]c3C2)cc1Cl
+Cc1noc([C@H]2CCCN(c3ccc(Br)cc3Cl)C2)n1
+Cc1noc([C@H]2CCCN(c3ccc(Cl)cc3Br)C2)n1
+Cc1nnc(N2CCC[C@H](C)C2)n1-c1ccccc1Br
+Cc1noc([C@@H]2CCCN(c3ccc(F)cc3F)C2)n1
+Cc1noc([C@@H]2CCCN(c3ccc(Br)cc3Cl)C2)n1
+Cc1noc([C@@H]2CCCN(c3ccc(Cl)cc3Br)C2)n1
+CCCN=C(O)CC1CCN(c2ccc(Cl)cc2Cl)CC1
+Brc1ccc(-c2nc(C3CCNCC3)n[nH]2)cc1
+N#Cc1cnc(-c2ccc(Cl)cc2)c(CBr)c1
+Clc1ccc(-c2nc(N3CCCCC3)n[nH]2)cc1
+Clc1ccc(-c2nc(C3CCNCC3)n[nH]2)cc1
+Fc1ccc(C(Br)Cc2ccc(Cl)cc2)c(Cl)c1
+Brc1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1
+Clc1ccc(-c2ccc3[nH]c(CBr)nc3c2)cc1
+Cc1cc(Cl)ccc1C(O)=N[C@H](C)c1ccc(Br)cc1
+Clc1ccc(CC(Br)c2ccc(Cl)cc2Br)cc1
+Clc1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1
+N#Cc1cc(CBr)cc(-c2ccc(Cl)cc2)c1
+NC(Cc1ccc(Cl)cc1)c1ccc(Br)cc1Br
+ClCc1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1
+ClCc1nc2cc(-c3ccc(Cl)cc3)ccc2[nH]1
+N#Cc1cc(CBr)ccc1-c1ccc(Cl)cc1
+OC(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Br
+OC(Cc1ccc(Cl)cc1)c1ccc(Br)cc1Cl
+Clc1ccc(-n2c(CBr)nc3ccccc32)cc1
+NC(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Br
+NC(Cc1ccc(Cl)cc1)c1ccc(Br)cc1Cl
+Cc1nnc(NC(=O)Cc2ccc(Cl)c(Br)c2)s1
+O=C(c1csc(-c2ccccc2Cl)n1)N1CC(F)(F)C1
+Cc1nc(CC(=O)Nc2ccc(Br)c(Br)c2)cs1
+Cc1c(C(=O)N2CCC[C@H](F)C2)cnn1-c1ccccc1Cl
+[NH3+][C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccc(Cl)s2)C1
+Cc1nnc(NC(=O)Cc2ccc(F)c(Br)c2)s1
+Cn1cc(NC(=O)Cc2ccc(Br)c(Cl)c2)cn1
+Cn1cc(CC(=O)Nc2ccc(Cl)c(Br)c2)cn1
+Cc1ccc(CC(=O)Nc2ccc(Br)c(Br)c2)s1
+O=C(Nc1nc2ccc(Br)cc2s1)[C@H]1CCC[C@@H](F)C1
+C[NH+]1CCC[C@H](C(=O)Nc2n[nH]c3ccc(Br)cc23)C1
+O=C(CCc1cc(Br)ccc1Cl)Nc1ccc(Br)cc1
+C[NH+]1CCC[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)C1
+Cc1ccc(CC(=O)Nc2ccc(Br)c(F)c2)s1
+C[NH+]1CCC[C@@H](C(=O)Nc2nc3cc(Br)ccc3s2)C1
+C[NH+]1CCC[C@H](C(=O)Nc2nc3ccc(Br)cc3s2)C1
+C[NH+]1CCC[C@H](C(=O)Nc2nc3cc(Br)ccc3s2)C1
+C[C@@H]1C[NH2+]CCN(C(=O)c2scnc2-c2ccccc2F)C1
+O=C(Cc1ccc(Cl)c(Br)c1)N[C@H]1CC[C@@H](F)C1
+Cn1ccc(NC(=O)Cc2ccc(Br)c(Br)c2)n1
+Cc1cc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2s1
+Cn1ncc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc21
+Fc1cccc(CN2CCN(c3ccc4ccc(F)cc4n3)CC2)c1
+Cc1cn2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2[nH+]1
+O=c1[nH]c2cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc2o1
+Cc1ccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2n1
+Cc1ccc2cc(C(=O)N3CCN(c4ccccc4C)CC3)ccc2n1
+C[C@@H](C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1)C(F)(F)F
+CN1CCCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
+CN1CCCc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc21
+Cc1ccc(N2CCN(Cc3ccc(F)cc3)C2=O)cc1Cl
+Cc1ccc(N2C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
+Fc1ccc(N2CC[NH+](Cc3ccc4cc(F)ccc4n3)CC2)cc1
+Cc1c(F)cc(C(=O)N2CCN(c3ccccc3F)CC2)cc1F
+CN1CCCc2cc(C[NH+]3CCN(c4ccc(Br)cc4)CC3)ccc21
+Cc1ccc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc2c1
+O=C(N[C@H]1CCC[C@H](c2nn[n-]n2)C1)c1ccc(Cl)cc1
+Cn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1=O
+Cn1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1=O
+O=C(Nc1nc(-c2ccccc2)cs1)N1CCC[C@H](F)C1
+Cc1noc(CSc2ccc(Br)c(Cl)c2)n1
+CCCCN=C(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
+Cc1csc(NC(=O)c2ccc(Cl)nc2F)n1
+Cc1csc(CNc2ccc(Cl)cc2Br)n1
+Cc1csc(NCc2ccc(Br)cc2Cl)n1
+Cc1csc(NCc2cc(Br)ccc2Cl)n1
+Cc1csc(CNc2c(Cl)cccc2Br)n1
+Cc1csc(NCc2cc(Cl)ccc2Br)n1
+Cc1csc(CNc2cc(Br)ccc2Cl)n1
+Cc1csc(CNc2ccc(Br)cc2Cl)n1
+Cc1csc(SCc2ccc(Cl)c(F)c2)n1
+CC1CCCC(NC(O)=NCCCc2ccc(Cl)c(Cl)c2)C1
+Cc1csc(NC(=O)c2ccc(Br)cc2Cl)n1
+Cc1csc(NC(=O)c2cc(Br)ccc2Cl)n1
+Cc1csc(NC(=O)c2ccc(Cl)cc2Br)n1
+Cc1csc(COc2ccc(Br)cc2Cl)n1
+Cc1csc(NCc2ccc(Cl)c(Br)c2)n1
+Cc1csc(NCc2ccc(Br)c(Cl)c2)n1
+Cc1csc(CNc2ccc(Br)c(Cl)c2)n1
+Cc1csc(CNc2ccc(Cl)c(Br)c2)n1
+NCCCN=C(O)C1CCN(c2ccc(Cl)c(Cl)c2)C1
+Clc1ccc(Sc2cccn3cccc23)c(Br)c1
+Cc1ccc2nc(S)n(-c3ccc(C)c(Br)c3)c2c1
+CC(=O)N1CCC(c2ccc(F)cc2Cl)CC1
+O=C(c1cccc2[nH]ccc12)N1CC[C@@H](Br)C1
+CC(C)CN=C(O)c1ccc(-c2ccc(Cl)cc2)nc1
+CC(=O)N1CCC(c2ccc(Br)cc2F)CC1
+N#CCN=C(O)N1CCN(c2cccn3cccc23)CC1
+Clc1ccc(Cl)c(Cc2cccc3[nH]ccc23)c1
+O=C(c1cccc2[nH]ccc12)N1CC[C@H](Br)C1
+CC1CCN(C(=O)c2n[nH]c3ccccc23)C1
+CC1CCN(C(=O)c2c[nH]c3ncccc23)C1
+CN1CCN(Cc2ccc(Cl)c(Br)c2)CC1
+Cc1nc(-c2ccc(Cl)c(Cl)c2)c(CN)o1
+ClC1=CCCN(Cc2cccn3cccc23)C1
+NC1CCN(C(=O)c2cccc3nc[nH]c23)C1
+N#CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
+Cc1ccc(-n2c(C)c(Cl)c3ccccc32)cc1C
+CS(=O)(=O)C1CCN(c2cccn3cccc23)CC1
+CS(=O)(=O)C1CCCN(c2cccn3cccc23)C1
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2ccc(Br)cc2Br)C1
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2cc(Br)ccc2Br)C1
+O=C(NCc1ccc(Br)cc1Cl)N1CCC[C@H](F)C1
+O=C(NCc1ccc(Cl)cc1Br)N1CCC[C@H](F)C1
+C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
+N#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2ccc(F)cc2Cl)C1
+O=C(NCc1ccc(Br)cc1Cl)N1CCC[C@@H](F)C1
+O=C(NCc1ccc(Cl)cc1Br)N1CCC[C@@H](F)C1
+O=C(NCc1ccc(Br)cc1Br)N1CCC[C@@H](F)C1
+C[NH+]1CCC[C@@H](C(=O)NCc2cc(F)cc(Br)c2)C1
+[NH3+][C@@H]1CCC[C@H](C(=O)NCc2ccc(Br)cc2Br)C1
+C[NH+]1CCC[C@@H](C(=O)NCc2cc(Cl)cc(Br)c2)C1
+Cc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1Br
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2ccc(Br)cc2F)C1
+[NH3+][C@H]1CCC[C@H](CNC(=O)c2ccc(F)cc2Br)C1
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2cc(Br)ccc2F)C1
+[NH3+][C@H]1CCC[C@H](C(=O)NCc2ccc(F)cc2Br)C1
+O=C(NCc1ccc(Br)cc1Cl)[C@H]1CCC[C@H](F)C1
+CC(=O)NC[C@@H]1CCCN(c2ccc(Br)cc2Cl)C1
+Cc1cc(C(=O)N2CCc3cc(F)ccc3C2)cc(Cl)c1Cl
+Cc1cc(Cl)cc(C(=O)N2CCc3cc(F)ccc3C2)c1Cl
+Cc1cc(Br)cc(C(=O)N2CCc3ccc(F)cc3C2)c1C
+Cc1cc(Br)cc(C(=O)N2CCc3cc(F)ccc3C2)c1C
+Cc1cc(C(=O)N2CCc3cc(F)ccc3C2)cc(C)c1Br
+Cc1c(F)cc(C(=O)N2CCc3ccc(Br)cc3C2)cc1F
+Cc1cc(C(=O)N2CCc3cc(Br)ccc3C2)cc(F)c1F
+Cc1cc(C(=O)N2CCc3cc(F)ccc3C2)cc(Br)c1F
+Cc1cc(C(=O)N2CCCc3cc(F)ccc32)cc(Br)c1F
+Cc1cc(F)cc(C(=O)N2CCc3cc(Br)ccc3C2)c1F
+Cc1cc(C(=O)N2CCc3ccc(Cl)cc3C2)cc(F)c1F
+Cc1cc(C(=O)N2CCc3cc(Cl)ccc3C2)cc(F)c1F
+Cc1cc(F)cc(C(=O)N2CCc3cc(F)ccc3C2)c1Cl
+Cc1cc(F)cc(C(=O)N2CCc3cc(F)ccc3C2)c1F
+Cc1cc(F)cc(C(=O)N2CCCc3cc(F)ccc32)c1F
+Cc1cc(C(=O)N2CCc3ccc(F)cc3C2)cc(F)c1F
+Cc1cc(C(=O)N2CCCc3ccc(F)cc32)cc(F)c1F
+Cc1cc(C(=O)N2CCc3cc(F)ccc3C2)cc(F)c1F
+Cc1cc(F)cc(C(=O)N2CCc3ccc(F)cc3C2)c1F
+CC1(C)CN(C(=O)c2cc(Br)cc(F)c2Cl)CC[C@H]1[NH3+]
+Cc1n[nH]c2ccc(C(=O)N3CCC[C@H]4CCCC[NH+]43)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4nccnc43)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4cncnc43)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4cccnc43)cc12
+Cc1nc2ccc(C(=O)N3CCCc4cccnc43)cc2[nH]1
+Cc1n[nH]c2ccc(C(=O)N3CCCc4ccccc43)nc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4ncccc43)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4ccncc43)cc12
+Cc1ccc2cc(C(=O)N3CCC4(CCC4)C3)sc2c1
+Cc1cc2cc(C(=O)N3CCC4(CCC4)C3)ccc2s1
+Cc1n[nH]c2ccc(C(=O)N3CCC4(C[NH2+]C4)C3)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCC(F)(F)C3)cc12
+Cc1nc2ccc(C(=O)N3CCCC(F)(F)C3)cc2[nH]1
+Cc1n[nH]c2ccc(C(=O)N3CCC(F)(F)CC3)cc12
+Cc1n[nH]c2ccc(C(=O)N3CCCc4sccc4C3)cc12
+CC1(F)CCCN(C(=O)c2ccc3[nH]cc(Cl)c3c2)C1
+CC1CCCN(C(=O)Cc2ccc3[nH]cc(Br)c3c2)C1
+Cn1ncc2ccc(C(=O)N3CCCc4ccccc43)cc21
+Cn1ccc2ccc(C(=O)N3CCCc4ccccc43)cc21
+Nc1n[nH]c2ccc(C(=O)N3CCCc4ccccc43)cc12
+F[C@@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4[nH]3)cc2)C1
+Clc1ccc(Cc2nc(-c3nc4ccccc4s3)no2)cc1
+Clc1ccc(-c2noc(Cc3nc4ccccc4s3)n2)cc1
+Clc1ccc(-c2nc(Cc3nc4ccccc4s3)no2)cc1
+Clc1cccc(-c2noc(Cc3nc4ccccc4s3)n2)c1
+Clc1cccc(-c2nc(Cc3nc4ccccc4s3)no2)c1
+Clc1cccc(Cc2noc(-c3nc4ccccc4s3)n2)c1
+Clc1cccc(Cc2nc(-c3nc4ccccc4s3)no2)c1
+Clc1ccc(Cc2noc(-c3nc4ccccc4s3)n2)cc1
+Brc1ccc(-c2nc(Cc3nc4ccccc4[nH]3)no2)cc1
+Brc1ccc(-c2noc(Cc3nc4ccccc4[nH]3)n2)cc1
+Brc1cccc(-c2noc(Cc3nc4ccccc4[nH]3)n2)c1
+Brc1cccc(-c2nc(Cc3nc4ccccc4[nH]3)no2)c1
+Brc1ccc(Cc2nc(-c3nc4ccccc4[nH]3)no2)cc1
+Brc1cccc(Cc2nc(-c3nc4ccccc4[nH]3)no2)c1
+Ic1ccc(-c2noc(Cc3nc4ccccc4s3)n2)cc1
+Ic1cccc(-c2noc(Cc3nc4ccccc4s3)n2)c1
+Ic1ccc(-c2nc(Cc3nc4ccccc4s3)no2)cc1
+Ic1ccc(Cc2nc(-c3nc4ccccc4s3)no2)cc1
+Ic1ccc(Cc2noc(-c3nc4ccccc4s3)n2)cc1
+Cc1cc(Br)cc(C(=O)N2CCCc3ccc(F)cc32)c1O
+Cc1cc(Cl)c(O)c(C(=O)N2CCc3ccc(F)cc3C2)c1
+Fc1ccc(Br)cc1C[NH+]1CCC[C@@H](n2cnnn2)C1
+C[NH+]1CCC[C@]2(CCN(C(=O)c3ccc4ncsc4c3)C2)C1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3ccc4ncsc4c3)C2)C1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3ccc4scnc4c3)C2)C1
+C[NH+]1CCC[C@]2(CCN(C(=O)c3cnc4sccc4c3)C2)C1
+C[NH+]1CCC[C@]2(CCN(C(=O)c3cnc4ccsc4c3)C2)C1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3cc4cnccc4s3)C2)C1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3cnc4ccsc4c3)C2)C1
+Cn1cc(C2CCN(C(=O)c3cc(F)ccc3Cl)CC2)cn1
+C[NH+]1CC[C@@]2(CCCN(C(=O)c3cc4cnccc4s3)C2)C1
+C[NH+]1CC[C@@]2(CCCN(C(=O)c3ccc4ncsc4c3)C2)C1
+C[NH+]1CC[C@@]2(CCCN(C(=O)c3ccc4scnc4c3)C2)C1
+C[NH+]1CCC[C@@]2(CCN(C(=O)c3cnc4sccc4c3)C2)C1
+C[NH+]1CCC[C@@]2(CCN(C(=O)c3ccc4ncsc4c3)C2)C1
+C[NH+]1CC[C@]2(CCCN(C(=O)c3cnc4scnc4c3)C2)C1
+C[NH+]1CCC2(CCN(C(=O)c3cnc4ncsc4c3)CC2)C1
+C[NH+]1CCC2(CCN(C(=O)c3c[nH]c4ccccc34)CC2)C1
+C[NH+]1CCC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1
+Brc1ccc(N2CCC(c3nc[nH]n3)CC2)cc1
+Brc1ccc(N2CCC(c3nn[nH]n3)CC2)cc1
+Clc1ccc(N2CCC(c3nn[nH]n3)CC2)cc1
+C[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(Cl)cc1
+Brc1ccc(-c2nc(C3CCCCN3)n[nH]2)cc1
+O=C(C(Cl)c1ccc(Br)cc1)N1CCCCC1
+CC1CC(Br)CCN1C(=O)c1ccc(Cl)cc1
+Brc1ccc(C2CCC(c3nn[nH]n3)CC2)cc1
+Clc1ccc2nc(Cc3ccccc3Br)[nH]c2c1
+Clc1ccc(N2CCC(N3CCOCC3)C2)cc1
+Clc1ccc(N2CCC(c3nnc[nH]3)CC2)cc1
+Clc1ccc(N2CCC(n3cncn3)CC2)cc1
+Clc1ccc(N2CCC(n3ccnn3)CC2)cc1
+Clc1ccc(Oc2ccc(Br)cc2)nc1Cl
+Fc1ccc(N2CCCC(n3cnnn3)C2)cc1
+Fc1ccc(N2CCC(c3nn[nH]n3)CC2)cc1
+Brc1ccc(-c2nnc(C3CCCCC3)[nH]2)cc1
+C=C(Cl)CN1CCN(c2ccc(F)cc2)CC1
+Brc1ccc(N2CCC(c3ncc[nH]3)CC2)cc1
+Brc1ccc(N2CCC(c3cc[nH]n3)CC2)cc1
+Cc1cc(Br)ccc1N=C(O)[C@H](C)c1ccc(Cl)cc1
+CC(CN=C(O)c1cccc(Br)c1)c1ccc(Cl)cc1
+Cc1cc(Br)ccc1N=C(O)C(C)c1ccc(Cl)cc1
+CC(Br)C(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1
+Cc1ccc(N=C(O)[C@H](C)c2ccc(Cl)cc2)c(Cl)c1
+Brc1ccc(-c2nc(C3CCNCC3)n[nH]2)cc1
+Brc1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
+Brc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1
+Brc1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1
+CC(C)c1nnc(S)n1-c1ccc(Br)cc1
+Cc1ccc(C(C)C(O)=Nc2ccc(F)cc2Cl)cc1
+Fc1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
+Fc1cccc(-c2n[nH]c(C3CCNCC3)n2)c1
+CC(C(O)=Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1
+Cc1nc(-c2ccc(Br)cc2)n(C(C)C)n1
+Brc1ccc(-c2noc(C3CCSCC3)n2)cc1
+Brc1cccc(-c2noc(C3CCSCC3)n2)c1
+Clc1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
+Clc1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1
+C[C@H]1CN(C(=O)Cc2ccc(Br)cc2)CC[NH2+]1
+Cc1nc(C)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1
+O=C(c1ccc(Cl)nc1)N1CCC[C@@H](n2cccn2)C1
+O=C(c1ccc(Cl)nc1)N1CCC[C@H](n2cccn2)C1
+O=C(c1ccc(Cl)cn1)N1CCC[C@H](n2cccn2)C1
+Cc1nc(C)c(C(=O)Nc2ccc(Br)c(F)c2)s1
+C[NH+]1CCC[C@H](C(=O)Nc2ccc(Br)c(Br)c2)C1
+O=C(Nc1ccc(Cl)c(Br)c1)c1ccc(Cl)cn1
+O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)nc1
+O=C(Nc1ccc(Cl)nc1)c1ccc(Cl)c(F)c1
+O=C(Nc1cc(Cl)cc(Br)c1)N1CCC[C@H](F)C1
+O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(Cl)c1
+O=C(Nc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1
+O=C(Nc1ccc(Cl)c(Br)c1)c1ccc(Cl)cc1
+O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1
+O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(Br)c1
+O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
+O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
+O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)cc1
+O=C(Nc1ccc(Cl)cc1)c1ccc(Br)c(Cl)c1
+[NH3+][C@H]1CCC[C@H](NC(=O)c2ccc(Br)c(Cl)c2)C1
+Cc1ccc(N2CCC(N=C(O)c3cc(F)ccc3Br)CC2)cc1
+Clc1ccc(-c2nc(-c3ccc(Br)cn3)no2)c(Br)c1
+Cc1ccc(N2CCCC(N=C(O)c3ccc(Cl)cc3Cl)C2)nc1
+Cc1ccc(N2CCCC(N=C(O)c3ccc(Br)cc3Cl)C2)cc1
+Clc1ccc(-c2nc(-c3ccc(Br)cc3Br)no2)nc1
+Clc1ccc(-c2noc(-c3ccc(Br)cc3)n2)c(Br)c1
+Clc1ccc(-c2nc(-c3ccc(Br)cc3)no2)c(Br)c1
+Clc1ccc(Br)c(-c2nc(-c3ccc(Br)cc3)no2)c1
+Clc1ccc(-c2nc(-c3cccc(Br)c3)no2)c(Br)c1
+Fc1ccc(Br)c(-c2noc(-c3ccc(Br)cn3)n2)c1
+Cc1ccc(N2CCN(C(O)=Nc3ccc(F)cc3F)CC2)cc1
+CCC(N=C(O)c1c(F)cc(Br)cc1Cl)c1ccc(Cl)cc1
+CC(Cc1ccc(Cl)c(Cl)c1)N=C(O)c1ccc(F)cc1Br
+Clc1ccc(-c2nc(-c3ccc(I)cc3)no2)c(Cl)c1
+Brc1ccc(-c2nc(-c3ccc(Br)cc3Br)no2)nc1
+Brc1ccc(-c2noc(-c3ccc(Br)cc3Br)n2)nc1
+Brc1ccc(-c2nc(-c3ccc(I)cc3Br)no2)nc1
+Brc1ccc(-c2nc(-c3ccc(Br)cc3I)no2)nc1
+Fc1ccc(Br)c(-c2noc(-c3ccc(Br)cc3)n2)c1
+Fc1ccc(Br)c(-c2nc(-c3ccc(Br)cc3)no2)c1
+Fc1ccc(CN2CC[C@@H]([NH+]3CCC(Cl)CC3)C2)c(Cl)c1
+F[C@H]1CC[C@H](C[NH+]2CCN(c3ccc(Cl)cc3Cl)CC2)C1
+Fc1ccc(N2CC[NH+](C[C@H]3CC[C@H](F)C3)CC2)c(Cl)c1
+Fc1ccc(CN2CC[C@@H]([NH+]3CCC(F)CC3)C2)c(Cl)c1
+FC1CC[NH+]([C@@H]2CCN(Cc3ccc(Cl)cc3Cl)C2)CC1
+FC1CC[NH+](C[C@@H]2CCN(c3ccc(Cl)cc3Cl)C2)CC1
+CN1CC[NH+](C[C@H]2CCN(c3ccc(Br)cc3Cl)C2)CC1
+FC1CC[NH+](C[C@@H]2CCCN2c2ccc(Cl)cc2Cl)CC1
+Fc1ccc(N2CC[NH+](C[C@@H]3CC[C@H](F)C3)CC2)c(Cl)c1
+Fc1ccc(CN2CC[NH+]([C@@H]3CC[C@H](F)C3)CC2)c(Cl)c1
+CN1CC[NH+]([C@@H]2CCN(Cc3ccc(Br)cc3Cl)C2)CC1
+C[NH+]1CCC([NH2+][C@H]2CCN(c3ccc(Cl)cc3Cl)C2)CC1
+C[NH+]1CCC([NH2+][C@@H]2CCN(c3ccc(Cl)cc3Cl)C2)CC1
+F[C@@H]1CC[C@@H](C[NH+]2CCN(c3ccc(Cl)cc3Cl)CC2)C1
+CC1CC[NH+]([C@@H]2CCN(Cc3ccc(Br)cc3Cl)C2)CC1
+C[NH+]1CCN([C@H]2CCN(Cc3ccc(F)cc3Cl)C2)CC1
+CN1CC[C@H](C[NH+]2CCN(c3ccc(F)cc3Cl)CC2)C1
+CN1CC[NH+]([C@H]2CCN(Cc3ccc(F)cc3Cl)C2)CC1
+CN1CC[NH+](C[C@H]2CCN(c3ccc(F)cc3Cl)C2)CC1
+CN1CC[C@H]([NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)C1
+Clc1ccc(-c2nnc(-c3ccccc3)o2)nc1
+Clc1ccc(-c2noc(-c3ccccc3)n2)cn1
+Cc1nc(-c2ccc(Br)cc2)sc1C(C)Cl
+CC(C)c1sc(-c2ccc(Br)cc2)nc1Cl
+CC(C)(C(O)=Nc1ccc(Cl)cc1)c1ccccc1Br
+Ic1ccc(-c2noc(-c3ccccc3)n2)nc1
+Brc1ccc(-c2nnc(-c3ccccc3)o2)cn1
+Cc1sc(C(C)N)nc1-c1ccc(Br)cc1
+Cc1nc(C(Cl)c2ccc(Cl)cc2)sc1C
+CC(C)c1nnc(S)n1-c1ccc(Cl)cc1
+CC(C)c1nnc(S)n1-c1ccc(Br)cc1
+Clc1ccc(-c2nc(-c3ccccc3)no2)cc1
+Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1
+Clc1ccc(-c2noc(-c3ccccc3)n2)cc1
+Clc1cccc(-c2nnc(-c3ccccc3)o2)c1
+Clc1cccc(-c2nc(-c3ccccc3)no2)c1
+Clc1cccc(-c2noc(-c3ccccc3)n2)c1
+Fc1ccc(-c2noc(-c3ccccc3)n2)cn1
+Clc1ccc(C(Br)c2nc3ccccc3s2)cc1
+Clc1ccc(-c2nnn(-c3ccccc3)n2)cc1
+C[C@H](c1ccc(Br)cc1)N(C)C(=O)c1ccc(Cl)c(Cl)c1
+Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(Br)cc3)C2)s1
+Cc1[nH+]cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1
+Cn1ccc(C(=O)NC2CC(c3ccc(F)cc3Cl)C2)n1
+Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1
+Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1
+Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)c[nH+]1
+Cc1nnc(NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)s1
+Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)s1
+C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccc(Cl)cc1
+Cc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c[nH+]1
+C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc(F)c(F)c1
+Cc1[nH+]cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1
+Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)s1
+Cc1nc2cc(C(=O)NCc3cccc(Br)c3)ccc2[nH]1
+O=C(NC1CCCCCC1)c1ccn(-c2ccc(Cl)cc2Cl)n1
+Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)n[nH]1
+Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n[nH]1
+C[C@@H](c1ccc(Br)cc1)N(C)C(=O)c1ccc(F)c(F)c1
+Fc1ccc(OC2CCN(Cc3ccc(Br)cc3)CC2)cc1
+FC(F)(F)c1ccnc(N2CCO[C@H]3CCC[C@H]32)n1
+FC(F)(F)c1ccnc(N2CCO[C@H]3CCC[C@@H]32)n1
+FC(F)(F)c1ccnc(N2CC[C@H]3COC[C@@H]3C2)n1
+FC(F)(F)c1ccnc(N2CCO[C@@H]3CCC[C@@H]32)n1
+FC(F)(F)c1ccnc(N2CC[NH+]3CCC[C@H]3C2)n1
+FC(F)(F)c1ccnc(N2CC[NH+]3CCC[C@@H]3C2)n1
+C[C@@H]1CCN(c2ccc(Br)c(C(F)(F)F)c2)C1
+FC(F)(F)c1ccnc(N2CCC[C@H]3CCC[C@@H]32)n1
+FC(F)(F)c1ccnc(N2CC[C@H]3CCCC[C@@H]32)n1
+FC(F)(F)c1ccnc(N2CCC[C@@H]3CCC[C@@H]32)n1
+FC(F)(F)c1ccnc(N2CC[C@H]3C[NH2+]C[C@H]3C2)n1
+FC(F)(F)c1ccnc(N2CCC[C@H]3CCC[C@H]32)n1
+FC(F)(F)c1ccnc(N2CC[C@H]3CCC[C@H]3C2)n1
+FC(F)(F)c1ccnc(N2CC[C@H]3CCCC[C@H]32)n1
+FC(F)(F)c1cccc(N2CC[NH+]3CCC[C@H]3C2)n1
+FC(F)(F)c1ccnc(N2CCS[C@H]3CCC[C@H]32)n1
+FC(F)(F)c1cccc(N2CC[NH+]3CCC[C@@H]3C2)n1
+FC(F)(F)c1ccnc(N2CCN3CCC[C@@H]3C2)n1
+CCC(=O)N1CC[NH+]2CC[C@@H](C(F)(F)F)C[C@H]2C1
+FC(F)(F)c1ccnc(N2CCN3CCC[C@H]3C2)n1
+Clc1ccc(N2CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
+Clc1ccc2nc(N3CCN(c4ccc(I)cc4)CC3)sc2c1
+Fc1ccc(N2CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
+Fc1ccc2nc(N3CCN(c4ccc(Cl)cc4)CC3)[nH]c2c1
+Fc1ccc(N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
+Clc1ccc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
+Fc1ccc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
+Fc1ccc2nc(N3CCN(c4ccc(Br)cc4)CC3)sc2c1
+Fc1ccc2nc(N3CCN(c4ccc(Cl)cc4)CC3)sc2c1
+Fc1ccc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
+Fc1ccc2nc(C3CCN(c4ccc(Cl)cc4)CC3)sc2c1
+Fc1ccc(N2CCN(c3nnc4cc(Br)ccn34)CC2)cc1
+Fc1ccc(N2CCN(c3nc4ccc(I)cc4s3)CC2)cc1
+Fc1ccc2nc(N3CCN(c4ccc(I)cc4)CC3)sc2c1
+Fc1ccc(N2CCN(c3nnc4cc(Cl)ccn34)CC2)cc1
+Fc1ccn2c(N3CCN(c4ccc(Cl)cc4)CC3)nnc2c1
+Cc1nc2ccc(N3CCN(c4ccc(I)cc4)CC3)nc2s1
+Nc1ccn2c(N3CCN(c4ccc(F)cc4)CC3)nnc2c1
+Clc1ccc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
+Clc1ccc2nc(N3CCN(c4ccc(Br)cc4)CC3)sc2c1
+CC(N)c1n[nH]c(-c2ccc(Br)c(Br)c2)n1
+Cc1nc(-c2ccc(Br)cc2)c(C(C)Cl)o1
+CC(C)c1noc(-c2ccc(Br)c(I)c2)n1
+CC(C)c1noc(-c2ccc(I)c(Br)c2)n1
+CC(C)c1nc(-c2ccc(I)c(Br)c2)no1
+CC(C)c1nc(-c2ccc(Br)c(I)c2)no1
+CC(C)n1ccnc1-c1ccc(I)c(Cl)c1
+CC(Br)c1noc(-c2ccc(F)c(Br)c2)n1
+CC(N)c1cnc(-c2ccc(Cl)c(Br)c2)s1
+CC(N)c1cnc(-c2ccc(Br)c(Cl)c2)s1
+CC(N)c1nc(-c2ccc(Cl)c(Br)c2)cs1
+CC(N)c1csc(-c2ccc(Br)c(Cl)c2)n1
+CC(Br)c1nc(-c2ccc(Cl)c(Br)c2)no1
+CC(N)c1nnc(-c2ccc(Br)c(Cl)c2)s1
+CC(N)c1nnc(-c2ccc(Cl)c(Br)c2)s1
+CC(C)c1coc(-c2ccc(Cl)c(Cl)c2)n1
+CC(C)c1noc(-c2ccc(F)c(Br)c2)n1
+CC(C)c1noc(-c2ccc(Br)c(F)c2)n1
+CC(C)c1nc(-c2ccc(Br)c(F)c2)no1
+CC(C)c1nc(-c2ccc(F)c(Br)c2)no1
+C[C@H](C(O)=Nc1cc(Cl)ccc1Br)c1cccc(Cl)c1
+C[C@H](N=C(O)c1cc(Cl)ccc1Cl)c1ccc(Br)cc1
+OC(=NCc1ccc(Cl)c(F)c1)c1cc(Cl)ccc1Br
+C[C@@H](C(O)=Nc1cc(Cl)ccc1Br)c1ccc(Cl)cc1
+CC(N=C(O)c1cc(Br)ccc1Br)c1cccc(Cl)c1
+CC(N=C(O)c1cc(Br)ccc1Cl)c1cccc(Br)c1
+CC(N=C(O)c1cc(Cl)ccc1Br)c1ccc(Br)cc1
+CC(N=C(O)c1cc(Br)ccc1Br)c1ccc(Cl)cc1
+CC(N=C(O)c1cc(Cl)ccc1Br)c1cccc(Br)c1
+CC(N=C(O)c1cc(Br)ccc1Cl)c1ccc(Br)cc1
+CC(C(O)=Nc1cc(Br)ccc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1cc(Cl)ccc1Br)c1ccc(Br)cc1
+C[C@H](N=C(O)c1cc(Br)ccc1Cl)c1ccc(F)cc1
+Cc1ccc(CN=C(O)c2cc(Cl)ccc2I)cc1F
+CC(N=C(O)c1cc(Cl)ccc1F)c1ccc(I)cc1
+CC(N=C(O)c1cc(Cl)ccc1I)c1ccc(F)cc1
+CC(N=C(O)c1cc(I)ccc1Cl)c1ccc(F)cc1
+CC(N=C(O)c1cc(I)ccc1F)c1ccc(Cl)cc1
+C[C@@H](N=C(O)c1cc(Cl)ccc1F)c1ccc(Br)cc1
+C[C@@H](N=C(O)c1cc(Br)ccc1Cl)c1ccc(F)cc1
+Clc1ccc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
+Clc1ccc(C2CCN(Cc3ccc(Cl)c(Cl)c3)C2)c(Cl)c1
+Fc1ccc(C2CCN(Cc3ccc(F)c(Br)c3)C2)c(Cl)c1
+Fc1ccc(C2CCN(Cc3ccc(Cl)c(Br)c3)C2)c(F)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)c(Cl)c3)C2)cc1F
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)c(F)c3)C2)c(Cl)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Cl)c(Br)c3)C2)c(F)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(F)c(Br)c3)C2)c(Cl)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)c(Cl)c3)C2)c(F)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Br)c(Cl)c3)C2)c(Cl)c1
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Cl)c(I)c3)C2)c(F)c1
+Fc1ccc(CN2CCC(c3ccc(Cl)cc3Cl)C2)cc1Cl
+Fc1cc(CN2CCC(c3ccc(Cl)cc3Cl)C2)ccc1Br
+Cc1ccn([C@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2=O)n1
+Fc1ccc(C[NH+]2CC[C@@H](c3ccc(Cl)cc3Cl)C2)cc1Cl
+Cc1ccc(-c2nc(Cc3ccc(Br)cc3F)no2)cc1Br
+Cc1ccc(Cc2nc(-c3ccc(Br)cc3F)no2)cc1Br
+Fc1ccc([C@@H]2CC[NH+](Cc3ccc(Cl)c(Cl)c3)C2)c(Cl)c1
+Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cn1
+Fc1cc(C[NH+]2CC[C@H](c3ccc(Cl)cc3Cl)C2)ccc1Cl
+Clc1ccc(N2CCN(c3ccc(Cl)cc3Br)CC2)cc1
+Clc1ccc(N2CCN(c3ccc(Br)cc3Cl)CC2)cc1
+Clc1ccc(N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
+FC(F)(F)C(c1ccc(Cl)cc1)c1ccc(Br)cc1
+Fc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)c(Cl)c1
+Fc1ccc(N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
+OC(Cc1ccc(Br)cc1)=NCc1ccc(Cl)cc1Cl
+OC(Cc1ccc(Br)cc1Cl)=NCc1ccc(Cl)cc1
+OC(Cc1ccc(Cl)cc1)=NCc1ccc(Br)cc1Cl
+OC(Cc1ccc(Cl)cc1Cl)=NCc1ccc(Br)cc1
+OC(Cc1ccc(Cl)cc1)=NCc1cc(Br)ccc1Cl
+OC(Cc1cc(Br)ccc1Cl)=NCc1ccc(Cl)cc1
+OC(Cc1ccc(Cl)cc1)=NCc1ccc(Cl)cc1Br
+OC(Cc1ccc(Br)cc1)=NCc1cc(Cl)ccc1Cl
+OC(Cc1ccc(Cl)cc1)=NCc1cc(Cl)ccc1Br
+Fc1ccc(N2CCN(c3ccc(Cl)cc3Br)CC2)cc1
+Fc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(Cl)c1
+OC(Cc1ccc(F)cc1)=NCc1ccc(I)cc1Cl
+OC(Cc1ccc(I)cc1)=NCc1ccc(F)cc1Cl
+OC(Cc1ccc(Cl)cc1)=NCc1ccc(F)cc1I
+Fc1ccc(C[NH2+][C@@H]2CC[C@@](F)(c3ccc(Cl)cc3)C2)cc1F
+Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1I
+Clc1ccc(CN2CC[NH+](Cc3nnc4ccccn34)CC2)cc1Cl
+Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1
+C[C@@H]1CN(C(=O)Nc2cc(-c3cc(F)ccc3F)no2)C[C@H](C)O1
+Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1F
+Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1Br
+Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cc1Br
+Cc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1Br
+Cc1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1Br
+Cc1ccc(C(=O)NC2CCN(c3ccc(Br)cc3)CC2)cc1F
+Cc1ccc(NC(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1Cl
+Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(F)cc3)C2)cc1Cl
+Cc1ccc(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1Cl
+Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1F
+Cc1ccc(NC(=O)[C@H]2CCCN(c3ccc(F)cc3)C2)cc1Cl
+O=C1C[C@@H](C(=O)Nc2cc(-c3ccc(F)c(F)c3)[nH]n2)CCN1
+Cc1cc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)ccc1F
+Cc1cc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)ccc1F
+Cc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F
+Ic1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
+Cc1nc(-c2cc(I)ccc2F)sc1CN
+Cc1nc(Cc2ccc(Cl)cc2F)sc1C
+Fc1ccc(CN2CC3CCNCC3C2)c(Br)c1
+Fc1ccc(CN2CCNC3CCCC32)c(Br)c1
+Brc1ccc(-c2nc(C3CCNCC3)n[nH]2)cc1
+Brc1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
+Brc1ccc(-c2nnc(C3CCNCC3)[nH]2)cc1
+Brc1ccc(-c2nnc(N3CCNCC3)o2)cc1
+Clc1ccc(CN2CCOC3CNCC32)c(Cl)c1
+O=C(C(Cl)c1ccc(Br)cc1)N1CCOCC1
+Brc1ccc(-c2nc(C3CCCCC3)n[nH]2)cc1
+Brc1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1
+Clc1ccc(-c2nnc(N3CCOCC3)s2)cc1
+Clc1ccc(-c2nsc(N3CCOCC3)n2)cc1
+Cc1c(C(=O)N2CCCCC2)ccc(Cl)c1Cl
+Ic1ccc(-n2ccnc2C2CCNCC2)cc1
+Ic1ccc(-c2n[nH]c(C3CCCCC3)n2)cc1
+Fc1ccc(-c2noc(C3CCSCC3)n2)cc1
+Clc1ccc(-c2nnc(C3CCCCC3)s2)cc1
+O=C1CCc2cc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc21
+Clc1ccc(OC2CN(Cc3nnc4ccccn34)C2)cc1
+CC1CCN(c2nnc(-c3ccc(Cl)cc3)n2CCC(F)(F)F)CC1
+Fc1ccc(N2CC3(CC[NH+](Cc4nnc5ccccn45)C3)C2)cc1
+Cc1nc(NC(=O)[C@@H](O)C(F)(F)F)sc1-c1ccc(F)cc1
+Clc1ccc(CNC2CC(c3nc4ccccc4s3)C2)cc1
+CN1CCN(c2nnc(-c3ccc(Cl)cc3)n2CCC(C)(C)O)CC1
+Cc1nc(C[NH2+][C@@H]2CCCC[C@@H]2F)sc1-c1ccc(Br)cc1
+Cc1ccc(C(=O)N2CCC(c3nc4c(s3)CCCC4)C2)cc1F
+Cc1ccc(-c2nnc(N=C(O)CSc3nc4ccccc4s3)s2)cc1
+Cc1ccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2=O)cc1
+N#Cc1ccc(NC(=O)[C@@H](c2ccc(F)cc2)C(F)(F)F)cc1
+Cc1cc(NC(=O)[C@@H](O)C(F)(F)F)nn1-c1ccc(F)cc1
+CCCC[NH+]1CCN(c2nnc(-c3ccc(Cl)cc3)n2CC)CC1
+O=C(Nc1ccc(Cl)cc1F)N1CC[C@H](n2cccn2)C1
+Cc1ccc(N2C3CCC2CN(Cc2nnc4ccccn24)C3)cc1
+[NH3+][C@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2cc(F)c(F)cc2F)C1
+O=C(c1ccc(F)c(Cl)c1)N1CC[C@H](Cn2cccn2)C1
+Cc1cc(C(=O)N2CC[C@@]3(CC[NH2+]C3)C2)n(-c2ccc(F)cc2)n1
+Cn1cc(C(=O)N2CC[C@@]3(CC[NH2+]C3)C2)c(-c2ccc(F)cc2)n1
+Fc1ccc2[nH]cc(C[NH+]3CC[C@@H](C4=CCOCC4)C3)c2c1
+Clc1ccc2[nH]cc(C[NH+]3CC[C@H](C4=CCOCC4)C3)c2c1
+Fc1ccc2nc(CN3CCC(C4=CCCCC4)C3)[nH]c2c1
+Fc1ccc2nc(C[NH+]3CCC[C@H](C4CCOCC4)C3)[nH]c2c1
+Fc1ccc2nc(C[NH+]3CCCO[C@@H](C4CCCC4)C3)[nH]c2c1
+Fc1ccc2nc(C[NH+]3CCOC[C@@H](C4CCCC4)C3)[nH]c2c1
+Cc1nc2ccc(C[NH+]3CC[C@@H](C4=CCOCC4)C3)cc2[nH]1
+Fc1ccc2nc(CN3CCC(C4=CCOCC4)C3)[nH]c2c1
+Cc1nc2ccc(C[NH+]3CC[C@H](C4=CCOCC4)C3)cc2[nH]1
+Cc1ccc2nc(CN3CC[C@@H](C4=CCCCC4)C3)[nH]c2c1
+Cc1nc2ccc(CN3CC[C@@H](C4CCCC4)C3=O)cc2[nH]1
+Cc1nc2ccc(C[NH+]3CCC[C@]4(CCNC4=O)C3)cc2[nH]1
+Cc1nc2cc(C[NH+]3CCC[C@]4(CCNC4=O)C3)ccc2[nH]1
+Brc1ccc2occ(C[NH+]3CC[C@@H](C4=CCOCC4)C3)c2c1
+Cc1nc2cc(C[NH+]3CCC[C@@]4(CCCC4=O)C3)ccc2[nH]1
+Cc1nc2ccc(C[NH+]3CCC[C@@]4(CCCC4=O)C3)cc2[nH]1
+Sc1nc2ccc(CN3CCCC(C4CCCCC4)C3)cc2[nH]1
+Cc1nc2ccc(C[NH+]3CC[C@@H](C)C4(CCC4)C3)cc2[nH]1
+CC(C)(C)C(=O)NCc1cc(Cl)c(F)cc1Br
+Cc1nc2cccc(C[NH+]3CCC[C@H](C4CCCCC4)C3)c2[nH]1
+C[C@@H]1CC[NH+](Cc2nnnn2-c2ccccc2)C[C@H]1F
+C[C@@H]1[NH2+]CCN(C(=O)c2csc(-c3ccccc3)n2)[C@@H]1C
+c1ccc(CN2CCn3nc(-c4ccccc4)nc3C2)cc1
+Clc1cc(I)cc(-c2noc(Cc3ccccc3)n2)c1
+c1ccc(-c2noc(-c3cnc(C4CCCCC4)s3)n2)cc1
+c1ccc(-c2cnc(-c3nc(C4CCCCC4)no3)s2)cc1
+Brc1ccc(-c2noc(Cc3ccccc3)n2)cc1Br
+O=C(CCCC(F)(F)F)N1CCN(c2nc3ccccc3s2)CC1
+c1ccc(-n2cc(C[NH+]3C[C@@H]4CC[C@@H](C4)C3)nn2)cc1
+c1ccc(N2CCN(Cc3nnc4ccccn34)CC2)cc1
+c1ccc(CN2CCN(c3nnc4ccccn34)CC2)cc1
+O=C(Cc1ccccc1)Nc1cc(Cl)c(F)cc1Br
+c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
+c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)cc1
+c1ccc(N2CCN(Cc3ccc4ncsc4c3)CC2)cc1
+C[C@@H]1[NH2+]CCN(C(=O)c2csc(-c3ccccc3)n2)[C@H]1C
+c1ccc(-c2cc(C[NH+]3CC[C@H]4C[NH2+]CC[C@@H]4C3)no2)cc1
+Fc1ccc(-c2nc(Cc3ccccc3)no2)cc1I
+c1ccc(CN2CCC(c3nnc4ccccn34)CC2)cc1
+c1ccc(C2CCN(Cc3nnc4ccccn34)CC2)cc1
+FC(F)(F)c1nc2ccccc2n1CCCCBr
+CN1CCN(c2nc3ccccc3n2CCCF)CC1
+CN1CCN(c2nc3ccccc3n2CCCCl)CC1
+BrCCCCCn1c(N2CCCCCC2)nc2ccccc21
+CN1CCC(Cn2c(Cl)nc3ccccc32)CC1
+CN1CCN(c2nc3ccccc3n2CCCBr)CC1
+Clc1ccc(-c2nc3ccccc3n2CCCBr)cc1
+C[NH+]1CCN(c2nc3ccccc3n2CCCF)CC1
+N#CCCCn1c(N2CCCCCC2)nc2ccccc21
+Cn1nc(CN2CCCC(Cl)C2)c2ccccc21
+CN1CCN(c2nc3ccccc3n2CCCN)CC1
+CN1CCN(c2nc3ccccc3n2CC#N)CC1
+Fc1cccc(Cn2c(Cl)nc3ccccc32)c1
+Fc1ccc(Cn2c(Cl)nc3ccccc32)cc1
+CCCCn1c(N2CCSC[C@H]2C)nc2ccccc21
+CN1CCN(c2nc3ccccc3n2CCCS)CC1
+CC1CCN(c2nc3ccccc3n2CCCN)CC1
+CC1CCCN(c2nc3ccccc3n2CCCN)C1
+CC(Br)Cn1c(C2CCCCCC2)nc2ccccc21
+CC(Br)CCn1c(C2CCCCC2)nc2ccccc21
+Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cc1Cl
+Cc1ccc(N2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1
+Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)cc1
+Nc1cc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)ccc1F
+N#Cc1cccc(C2CCN(C(=O)c3cc(Br)ccc3F)C2)c1
+Cc1ccc(C(=O)N2CC[C@H](c3cccc4[nH]ccc34)C2)cc1F
+Cc1nnc(SC[C@@H]2CCN(c3ccc(Br)cc3)C2)o1
+Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(O)cc1F
+Cc1nnc(NC[C@H]2CCN(c3ccc(Br)cc3)C2)s1
+Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(F)c1
+Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1
+Cc1ncsc1C(=O)N1CC[C@@H](Cc2ccc(Br)cc2)C1
+Cc1nnc(SC[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1
+O=C(NCc1ccc(Br)c(Cl)c1)c1ccc(Br)cc1
+Brc1ccc(-c2nc(C[NH2+][C@@H]3CC34CCC4)cs2)cc1
+Cc1ccc(C2CCN(CC(O)=NCc3ccc(Br)cc3)C2)cc1
+Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)cc1
+Fc1ccc(CN2CC[C@H](Cc3cccs3)C2)cc1F
+Clc1ccc(N2CC[C@H]([NH2+]Cc3ccc(Cl)s3)C2)cc1
+O=C(NCc1ccc(Cl)c(Br)c1)c1ccc(Cl)cc1
+CCc1nc(C)c(C(O)=Nc2ccc(Cl)c(Br)c2)s1
+CCc1nc(C)c(C(O)=Nc2ccc(Cl)c(Cl)c2)s1
+CCc1nc(C)c(C(O)=Nc2ccc(Cl)c(F)c2)s1
+CCc1nc2ccc(C(O)=Nc3cccc(Cl)c3)cc2[nH]1
+NCc1nc2ccc3cc([nH]1)C=C(Br)C=CC=C2N=C3O
+CN(C)c1c(F)cc(C(O)=Nc2ccc(Cl)nc2)cc1F
+CCCCc1cc(Cl)c(C(O)=Nc2ccc(F)cc2)cn1
+COc1c(F)cc(C(O)=Nc2ccc(Br)cc2C)cc1Cl
+CCc1nc(C)c(C(O)=Nc2ccc(C)c(Cl)c2)s1
+O=C(O)C1CCC(c2ccc(F)cc2F)C(Br)C1
+O=C(c1ccc(Br)cc1Br)C1CC[S+]([O-])CC1
+CCCc1cc(Cl)c(C(O)=Nc2ccc(C)cc2)cc1F
+CCc1nc2ccc3cc([nH]1)C=C(Br)C=CC=C2N=C3O
+CCc1nc2ccc3cc([nH]1)C=CC(Cl)=CC=C2N=C3O
+CCc1nc(C)c(C(O)=Nc2ccc(Cl)c(N)c2)s1
+CC(=O)N1CCC(c2ccc(Cl)cc2Cl)C(C)C1
+CC(=O)N1CCC(c2ccc(Br)cc2F)C(C)C1
+O=C1CCC(C(=O)c2ccc(Br)cc2Cl)CC1
+CN1CCCC(C(=O)c2ccc(Cl)cc2Cl)CC1
+CC(=O)N1CCCC(c2ccc(Cl)cc2Cl)CC1
+CC(C(O)=Nc1cc(Br)ccc1Cl)c1ccc(Br)cc1
+CC(C(O)=Nc1ccc(Br)cc1Cl)c1ccc(Br)cc1
+CC(C(O)=Nc1cc(Br)ccc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Cl)cc1F)c1ccc(I)cc1
+CC(N=C(O)c1cc(F)ccc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Br)cc1Cl)c1ccc(F)cc1
+CC(C(O)=Nc1cc(F)ccc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Br)cc1F)c1ccc(Cl)cc1
+CC(N=C(O)c1cc(Br)ccc1F)c1ccc(Cl)cc1
+CC(C(O)=Nc1cc(Br)ccc1Cl)c1ccc(F)cc1
+CC(C(O)=Nc1ccc(F)cc1Cl)c1ccc(Br)cc1
+CC(C(O)=Nc1ccc(F)cc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Cl)cc1F)c1ccc(Br)cc1
+CC(C(O)=Nc1ccc(Cl)cc1Br)c1ccc(F)cc1
+CC(C(O)=Nc1cc(Cl)ccc1F)c1ccc(Br)cc1
+CC(C(O)=Nc1cc(Cl)ccc1Cl)c1ccc(Br)cc1
+CC(C(O)=Nc1cc(Cl)ccc1Br)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Br)cc1Cl)c1ccc(Cl)cc1
+CC(C(O)=Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
+CC(N=C(O)c1cc(Br)ccc1Cl)c1ccc(Cl)cc1
+Clc1ccc(N2CCN(c3nc4ccccc4s3)CC2)nc1
+Brc1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)nc1
+Fc1ccc(N2CCN(c3cc4[nH]cnc4cn3)CC2)cc1
+Fc1ccc(N2CCN(c3cccc4n[nH]nc34)CC2)cc1
+Brc1ccc(N2CCN(c3nc4ccccc4s3)CC2)nc1
+Ic1ccc(N2CCN(c3nc4ccccc4s3)CC2)cc1
+Clc1ccc(N2CCC(n3nnc4ccccc43)CC2)nc1
+Brc1ccc2[nH]c(-c3ccc(N4CCCCC4)nc3)nc2c1
+Brc1ccc2nc(-c3ccc(N4CCCCC4)nc3)[nH]c2c1
+CC(C)(C)C1CCC(n2c(S)nc3ccccc32)CC1
+Brc1ccc2[nH]c(-c3ccc(N4CCNCC4)cc3)nc2c1
+Brc1ccc(-c2nc3cc(N4CCNCC4)ccc3[nH]2)cc1
+Clc1ccc(-c2ccc3c(N4CCCC4)ncnc3c2)cc1
+Ic1ccc(N2CCC(n3nnc4ccccc43)CC2)cc1
+O=S1(=O)CCN(c2ccc(-c3ccc(Br)cc3)nn2)C1
+Ic1ccc(N2CCN(c3ccc4nc[nH]c4c3)CC2)cc1
+Cc1ccc(N2CCN(c3c(F)cccc3Br)C2=O)cc1
+Brc1ccc2nc(-c3ccc(N4CCNCC4)cc3)sc2c1
+Brc1ccc(-c2nc3ccc(N4CCNCC4)cc3s2)cc1
+Fc1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)cc1
+Cc1ccc2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)sc2c1
+Cc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2s1
+Cc1nc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2s1
+Nc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2[nH]1
+Cc1nc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1
+Cc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
+Cc1nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
+Cc1nc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
+Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc2c1
+Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2[nH]1
+Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2[nH]1
+Cc1nc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2[nH]1
+Cc1nc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2[nH]1
+Cc1nc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2[nH]1
+Cc1nc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2[nH]1
+Cc1nc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2[nH]1
+Cc1nc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2[nH]1
+Cc1ccc2nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)[nH]c2c1
+Cn1ncc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc21
+Cc1nc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2s1
+OC(Cc1ccc(F)c(Br)c1)=Nc1ccc(I)cc1Cl
+Nc1ccc(Cl)c(N=C(O)Cc2ccc(F)c(I)c2)c1
+OC(Cc1ccc(Cl)c(Cl)c1)=Nc1ccc(Br)cc1F
+Nc1ccc(N=C(O)Cc2ccc(F)c(Cl)c2)c(F)c1
+OC(=NCCc1ccc(Cl)c(F)c1)c1ccc(Cl)cn1
+OC(Cc1ccc(F)c(F)c1)=Nc1ccc(Cl)cc1Cl
+OC(Cc1ccc(Cl)c(Cl)c1)=Nc1ccc(F)cc1F
+OC(Cc1ccc(Cl)c(F)c1)=Nc1cc(Cl)ccc1F
+OC(Cc1ccc(Cl)c(F)c1)=Nc1ccc(Cl)cc1F
+Cc1cc(Br)ccc1N=C(O)Cc1ccc(Cl)c(Cl)c1
+CC1CCCN(C(O)=NCCc2ccc(Cl)c(Cl)c2)C1
+NC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
+Cc1ccc(N=C(O)Cc2ccc(F)c(F)c2)c(Cl)c1
+Cc1ccc(Cl)c(N=C(O)Cc2ccc(F)c(F)c2)c1
+Cc1ccc(Br)cc1N=C(O)Cc1ccc(F)c(Cl)c1
+OC(=NCCc1ccc(F)c(Br)c1)c1ccc(Cl)cc1
+Cc1cc(CC(O)=Nc2ccc(Cl)cc2F)ccc1Cl
+CCn1c(S)nnc1-c1ccc(Cl)c(Cl)c1
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uncond_baseline/README.md

@@ -0,0 +1,14 @@
+# uncond_baseline
+
+## Summary
+- **Best FA**: -0.800
+- **Oracle calls**: 75,375
+- **Method**: Unconditional generation baseline
+
+## Algorithm
+Pure unconditional sampling from the base GenMol model — no guidance, no fine-tuning.
+Evaluates all generated molecules with FA oracle.
+Best seen during run was -0.882; final best recorded is -0.800.
+
+## Files
+- oracle_timeline.jsonl, results.json

uncond_baseline/metrics.json

@@ -0,0 +1,22 @@
+{
+  "method": "uncond",
+  "sampler": "uncond",
+  "finetune": "none",
+  "guide_reward": "none",
+  "start_time": "2026-03-24T05:41:57.625937",
+  "end_time": "2026-03-24T09:41:57.729557",
+  "wall_sec": 14400.1,
+  "reward_calls": 75375,
+  "forward_passes": 0,
+  "validity": 1.0,
+  "uniqueness": 1.0,
+  "qed_mean": 0.7626563158130667,
+  "qed_top10": 0.9232481634143833,
+  "qed_max": 0.9483057092043371,
+  "num_samples": 60423,
+  "oracle_mean": -1.604052,
+  "oracle_top10": -0.904654,
+  "oracle_best": -0.799552,
+  "oracle_n_scored": 75375,
+  "oracle_logged": true
+}