diff --git a/MBH/MBH_trial.json b/MBH/MBH_trial.json new file mode 100644 index 0000000..c00960b --- /dev/null +++ b/MBH/MBH_trial.json @@ -0,0 +1,105 @@ +{ + "logging": { + "logging_frequency": 100, + "logging_path": "/home/miquelaperez/saturn/MBH/mbh_catalyst_run/log.log", + "model_checkpoints_dir": "/home/miquelaperez/saturn/MBH/mbh_catalyst_run" + }, + "oracle": { + "budget": 1500, + "allow_oracle_repeats": false, + "aggregator": "product", + "components": [ + { + "name": "MBH_catalyst_score", + "weight": 1, + "preliminary_check": false, + "specific_parameters": { + "api_key": "", + "model_name": "gemini-3.5-flash", + "num_calls": 3, + "batch_size": 16, + "rate_limit_delay": 1.0 + }, + "reward_shaping_function_parameters": { + "transformation_function": "sigmoid", + "parameters": { + "low": 40, + "high": 90, + "k": 0.15 + } + } + }, + { + "name": "mw", + "weight": 1, + "preliminary_check": false, + "specific_parameters": {}, + "reward_shaping_function_parameters": { + "transformation_function": "double_sigmoid", + "parameters": { + "low": 50, + "high": 400, + "coef_div": 500, + "coef_si": 250, + "coef_se": 250 + } + } + } + ] + }, + "goal_directed_generation": { + "reinforcement_learning": { + "prior": "/home/miquelaperez/saturn/experimental_reproduction/checkpoint_models/zinc-250k-aizynth-purged-epoch-100.prior", + "agent": "/home/miquelaperez/saturn/experimental_reproduction/checkpoint_models/zinc-250k-aizynth-purged-epoch-100.prior", + "batch_size": 16, + "learning_rate": 0.0001, + "sigma": 128.0, + "augmented_memory": true, + "augmentation_rounds": 10, + "selective_memory_purge": true + }, + "experience_replay": { + "memory_size": 100, + "sample_size": 10, + "smiles": [] + }, + "diversity_filter": { + "name": "IdenticalMurckoScaffold", + "bucket_size": 10 + }, + "hallucinated_memory": { + "execute_hallucinated_memory": false, + "hallucination_method": "ga", + "num_hallucinations": 100, + "num_selected": 5, + "selection_criterion": "random" + }, + "beam_enumeration": { + "execute_beam_enumeration": false, + "beam_k": 2, + "beam_steps": 18, + "substructure_type": "structure", + "structure_min_size": 15, + "pool_size": 4, + "pool_saving_frequency": 1000, + "patience": 5, + "token_sampling_method": "topk", + "filter_patience_limit": 100000 + } + }, + "distribution_learning": { + "parameters": { + "agent": "", + "training_steps": 20, + "batch_size": 512, + "learning_rate": 0.0001, + "training_dataset_path": "cleaned-chembl-33.smi", + "train_with_randomization": true, + "transfer_learning": false + } + }, + "running_mode": "goal_directed_generation", + "model_architecture": "mamba", + "device": "cuda", + "seed": 0 +} diff --git a/MBH/mbh_catalyst_run/best_agent.ckpt b/MBH/mbh_catalyst_run/best_agent.ckpt new file mode 100644 index 0000000..2c4c345 Binary files /dev/null and b/MBH/mbh_catalyst_run/best_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/log.log b/MBH/mbh_catalyst_run/log.log new file mode 100644 index 0000000..eb15ce9 --- /dev/null +++ b/MBH/mbh_catalyst_run/log.log @@ -0,0 +1,72 @@ +2026-05-26 14:43:53,278 - INFO - Starting RL generative experiment with oracle budget: 1500 +2026-05-26 14:43:55,296 - INFO - Oracle calls: 0/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:43:57,102 - INFO - Oracle calls: 15/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:43:57,820 - INFO - Oracle calls: 30/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:43:58,529 - INFO - Oracle calls: 42/1500 (Batch Validity: 81.25%, 13 / 16) +2026-05-26 14:43:59,344 - INFO - Oracle calls: 55/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:44:00,266 - INFO - Oracle calls: 69/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:44:01,302 - INFO - Oracle calls: 84/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:44:23,982 - INFO - Oracle calls: 98/1500 (Batch Validity: 81.25%, 13 / 16) +2026-05-26 14:44:42,099 - INFO - Logging intermediate results at 111 oracle calls. +2026-05-26 14:44:42,304 - INFO - Oracle calls: 111/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:44:43,381 - INFO - Oracle calls: 127/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:45:01,617 - INFO - Oracle calls: 141/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:45:08,954 - INFO - Oracle calls: 157/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:45:10,008 - INFO - Oracle calls: 170/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:45:32,628 - INFO - Oracle calls: 185/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:45:33,702 - INFO - Oracle calls: 199/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:45:34,621 - INFO - Logging intermediate results at 214 oracle calls. +2026-05-26 14:45:34,794 - INFO - Oracle calls: 214/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:45:35,856 - INFO - Oracle calls: 229/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:45:43,798 - INFO - Oracle calls: 243/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:45:44,858 - INFO - Oracle calls: 259/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:46:06,420 - INFO - Oracle calls: 274/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:46:27,506 - INFO - Oracle calls: 287/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:46:43,118 - INFO - Logging intermediate results at 302 oracle calls. +2026-05-26 14:46:43,319 - INFO - Oracle calls: 302/1500 (Batch Validity: 81.25%, 13 / 16) +2026-05-26 14:46:55,424 - INFO - Oracle calls: 314/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:47:15,288 - INFO - Oracle calls: 330/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:47:32,474 - INFO - Oracle calls: 340/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:48:24,464 - INFO - Oracle calls: 353/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:49:02,077 - INFO - Oracle calls: 367/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:49:03,099 - INFO - Oracle calls: 381/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:50:05,367 - INFO - Oracle calls: 394/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:50:33,046 - INFO - Logging intermediate results at 404 oracle calls. +2026-05-26 14:50:33,184 - INFO - Oracle calls: 404/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:51:09,529 - INFO - Oracle calls: 415/1500 (Batch Validity: 100.0%, 15 / 15) +2026-05-26 14:52:12,112 - INFO - Oracle calls: 425/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:53:03,378 - INFO - Oracle calls: 436/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:54:05,809 - INFO - Oracle calls: 442/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:55:13,607 - INFO - Oracle calls: 450/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:55:47,990 - INFO - Oracle calls: 456/1500 (Batch Validity: 81.25%, 13 / 16) +2026-05-26 14:56:19,982 - INFO - Oracle calls: 458/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 14:56:49,604 - INFO - Oracle calls: 459/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:57:50,046 - INFO - Oracle calls: 465/1500 (Batch Validity: 75.0%, 12 / 16) +2026-05-26 14:58:31,885 - INFO - Oracle calls: 469/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:59:21,403 - INFO - Oracle calls: 472/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 14:59:47,043 - INFO - Oracle calls: 475/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 14:59:47,847 - INFO - Oracle calls: 476/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:00:15,608 - INFO - Oracle calls: 479/1500 (Batch Validity: 100.0%, 15 / 15) +2026-05-26 15:00:37,562 - INFO - Oracle calls: 480/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:00:38,286 - INFO - Oracle calls: 480/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:01:03,499 - INFO - Oracle calls: 481/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:01:29,321 - INFO - Oracle calls: 484/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:02:04,416 - INFO - Oracle calls: 488/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:02:18,495 - INFO - Oracle calls: 489/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:02:41,666 - INFO - Oracle calls: 491/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:03:19,625 - INFO - Oracle calls: 492/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:04:21,521 - INFO - Oracle calls: 497/1500 (Batch Validity: 93.75%, 15 / 16) +2026-05-26 15:05:03,912 - INFO - Oracle calls: 499/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:05:38,765 - INFO - Logging intermediate results at 501 oracle calls. +2026-05-26 15:05:38,885 - INFO - Oracle calls: 501/1500 (Batch Validity: 87.5%, 14 / 16) +2026-05-26 15:06:39,769 - INFO - Oracle calls: 508/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:07:16,890 - INFO - Oracle calls: 516/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:10:04,290 - INFO - Oracle calls: 526/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:11:50,432 - INFO - Oracle calls: 537/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:13:40,653 - INFO - Oracle calls: 547/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:14:25,384 - INFO - Oracle calls: 553/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:15:10,944 - INFO - Oracle calls: 556/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:16:43,319 - INFO - Oracle calls: 565/1500 (Batch Validity: 93.33%, 14 / 15) +2026-05-26 15:17:35,943 - INFO - Oracle calls: 570/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:18:42,964 - INFO - Oracle calls: 579/1500 (Batch Validity: 100.0%, 16 / 16) +2026-05-26 15:20:24,586 - INFO - Oracle calls: 586/1500 (Batch Validity: 100.0%, 16 / 16) diff --git a/MBH/mbh_catalyst_run/mamba_111_agent.ckpt b/MBH/mbh_catalyst_run/mamba_111_agent.ckpt new file mode 100644 index 0000000..4aeb8e0 Binary files /dev/null and b/MBH/mbh_catalyst_run/mamba_111_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/mamba_214_agent.ckpt b/MBH/mbh_catalyst_run/mamba_214_agent.ckpt new file mode 100644 index 0000000..56b5c6e Binary files /dev/null and b/MBH/mbh_catalyst_run/mamba_214_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/mamba_302_agent.ckpt b/MBH/mbh_catalyst_run/mamba_302_agent.ckpt new file mode 100644 index 0000000..765ece3 Binary files /dev/null and b/MBH/mbh_catalyst_run/mamba_302_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/mamba_404_agent.ckpt b/MBH/mbh_catalyst_run/mamba_404_agent.ckpt new file mode 100644 index 0000000..cad4631 Binary files /dev/null and b/MBH/mbh_catalyst_run/mamba_404_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/mamba_501_agent.ckpt b/MBH/mbh_catalyst_run/mamba_501_agent.ckpt new file mode 100644 index 0000000..8c2e779 Binary files /dev/null and b/MBH/mbh_catalyst_run/mamba_501_agent.ckpt differ diff --git a/MBH/mbh_catalyst_run/oracle_history_MBH_17.csv b/MBH/mbh_catalyst_run/oracle_history_MBH_17.csv new file mode 100644 index 0000000..f35fa94 --- /dev/null +++ b/MBH/mbh_catalyst_run/oracle_history_MBH_17.csv @@ -0,0 +1,502 @@ +oracle_calls,scaffold,smiles,reward,penalized_reward,MBH_catalyst_score_raw_values,MBH_catalyst_score_reward,mw_raw_values,mw_reward +15,c1ccc(OCCN[C@@H]2CC[NH2+]C2)cc1,c1c(OCCN[C@H]2C[NH2+]CC2)ccc(F)c1,0.10533608,0.10533607751131058,0.0,0.011095689,225.28699999999998,1.0 +15,O=C(NCCn1cc[nH+]c1)C(=O)Nc1ccnc(OC2CCCC2)c1,c1c(NC(C(N[C@@H](C)Cn2c[nH+]cc2)=O)=O)cc(OC2CCCC2)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,358.4220000000002,1.0 +15,O=C(c1c[nH]cn1)N1CCC[C@H]2CCCC[C@H]21,n1(C)cc(C(N2[C@@H](C([O-])=O)CC[C@H]3CCCC[C@@H]23)=O)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,290.34299999999996,1.0 +15,O=S(=O)(NC1CCCC1)c1ccccc1,c1c(C(=O)[O-])ccc(S(N[C@@H]2CCCC2(C)C)(=O)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,296.368,1.0 +15,O=C(CSC1=[NH+]CCN1)Nc1ccccc1,c1cc(F)cc(NC(CSC2=[NH+]CCN2)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,254.30999999999997,1.0 +15,O=S(=O)([N-]c1ncn[nH]1)c1ccccc1,c1cc(OC)cc(Br)c1S([N-]c1ncnn1C)(=O)=O,0.10533608,0.10533607751131058,0.0,0.011095689,346.1860000000001,1.0 +15,O=C(NCC1CCN(c2cc[nH+]cc2)CC1)N1CCOCC1,c1c(N2CCC(CNC(=O)N3CCOC(C)(C)C3)CC2)cc[nH+]c1,0.10533608,0.10533607751131058,0.0,0.011095689,333.456,1.0 +15,C1CCOCC1,C(=O)([C@@H]([C@H](O)[C@@H]1OCC[C@@H](C)C1)CC)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,215.26899999999995,1.0 +15,O=C(NCc1nc2ccccc2[n-]1)c1cnn(-c2cccnc2)c1,c1([C@@H](NC(=O)c2cnn(-c3cnccc3)c2C)C)[n-]c2c(cccc2)n1,0.10533608,0.10533607751131058,0.0,0.011095689,345.3860000000001,1.0 +15,C(N[C@@H]1CCOc2ccccc21)=[NH+]Cc1cccc(-c2cccs2)c1,c1cc([N+](=O)[O-])c(-c2cccs2)cc1C/[NH+]=C(/N)N[C@@H]1CCOc2ccccc21,0.00044650183,0.00044650182826444507,0.0,0.011095689,409.49100000000016,1.7967688e-05 +15,O=C(Nc1ccccc1)C(=O)Nc1cccnc1,O=C(C(Nc1cccnc1C)=O)Nc1ccc(Br)cc1C(F)(F)F,0.029034778,0.029034778475761414,0.0,0.011095689,402.17,0.0759771 +15,O=C(NCCC[NH+]1CCCCC1)C1=NN=C(c2cccs2)C1,c1(Cl)ccc(C2=NN=C(C(NCCC[NH+]3CCC(C)CC3)=O)C2)s1,0.10533608,0.10533607751131058,0.0,0.011095689,367.92600000000016,1.0 +15,c1ccc2cnccc2c1,O=C(c1c2ccccc2c(SC)nc1)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,218.25699999999998,1.0 +15,O=C(NCCc1ccsc1)N1CCOCC1,C1N(C(=O)NC[C@H](c2cscc2)[NH+](C)C)CCO[C@@H]1C,0.10533608,0.10533607751131058,0.0,0.011095689,298.432,1.0 +15,c1cncc(-c2ccc(C[NH+]3CCCCC3)s2)c1,c1ccc(-c2ccc(C[NH+]3CCC[C@@H](NC(=O)C)C3)s2)cn1,0.10533608,0.10533607751131058,0.0,0.011095689,316.45,1.0 +30,O=C(Nc1cn[nH]c1)C(=O)N[C@H]1CCOc2ccccc21,C([C@H](n1ncc(NC(C(N[C@H]2CCOc3ccccc32)=O)=O)c1)C)#N,0.10533608,0.10533607751131058,0.0,0.011095689,339.3550000000001,1.0 +30,O=C(C[NH+]1CCSCC1)Nc1ccc(-c2cccnc2)cc1,CC1(C)C[NH+](CC(Nc2ccc(-c3cnccc3)cc2)=O)CCS1,0.10533608,0.10533607751131058,0.0,0.011095689,342.4880000000001,1.0 +30,O=C(NCCn1cc[nH+]c1)C(=O)Nc1ccccc1,c1(Cl)ccc(F)c(NC(C(N[C@@H](C)Cn2c[nH+]cc2)=O)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,325.7510000000001,1.0 +30,O=C1N[C@H](CN2CC[NH2+]CC2)C(=O)N1C1CC1,O=C1N[C@H](CN2CC[NH2+]CC2)C(=O)N1C1CC1,0.10533608,0.10533607751131058,0.0,0.011095689,239.29899999999998,1.0 +30,O=C(Nc1ccccc1)[C@H]1C=C(c2cccnc2)N=N1,c1ccc(OC)c(NC(=O)[C@@H]2N=NC(c3cccnc3)=C2)c1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,328.759,1.0 +30,O=C(C[NH+]1CCCNCC1)NCc1ccccc1,C1N(C(=O)C)CCC[NH+](CC(=O)N[C@H](c2ccc(OC)cc2)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,334.4400000000001,1.0 +30,O=C(NCc1nnc[nH]1)NC[C@@H]1C[NH+]2CCN1CC2,O=C(N[C@H](c1nncn1C)C)NC[C@H]1N2CC[NH+](CC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,294.38300000000015,1.0 +30,O=S(=O)([N-]c1cccnc1)c1ccccc1,[O-]C(c1ccc(S([N-]c2cccnc2C)(=O)=O)cc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,290.3,1.0 +30,O=C(COc1ccccc1)Nc1ccccc1-n1ccnc1,c1ccccc1OCC(=O)Nc1c(-n2cncc2)cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,293.326,1.0 +30,C1=Nc2ccccc2[C@H](c2ccncn2)C1,N1=C(O)C[C@@H](c2nc(C)nc(Cl)c2)c2c1cccc2,0.10533608,0.10533607751131058,0.0,0.011095689,273.723,1.0 +30,c1ncn(C2CC2)c1C[NH2+]C1CCNCC1,C1CC([NH2+]Cc2cncn2C2CC2)CCN1C(=O)C,0.10533608,0.10533607751131058,0.0,0.011095689,263.36499999999995,1.0 +30,c1ccc(-n2ccnc2)nc1,c1(-n2c(SC)ncc2)nccc(C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,234.26,1.0 +30,c1ccc(C[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)cc1,N1(c2cc[nH+]cc2)CCC(C[NH2+][C@@H](C)c2cccc(F)c2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,315.4360000000001,1.0 +30,C1=[NH+]CCN1,CC(C)(C)C1=[NH+]CCN1,0.10533608,0.10533607751131058,0.0,0.011095689,127.211,1.0 +30,C(=[NH+]CC1=NN=C(c2cccnc2)C1)SCc1ccccc1,C(/[NH+]=C(\N)SCc1cc(Br)ccc1)C1=NN=C(c2cnccc2)C1,0.015334712,0.015334712341427803,0.0,0.011095689,403.3290000000001,0.021193221 +42,c1ccc(CN2CCSCC2)cc1,C1CSCCN1[C@@H](C(=O)[O-])c1ccccc1F,0.10533608,0.10533607751131058,0.0,0.011095689,254.30599999999998,1.0 +42,O=C(Nc1ccccc1)C1=NN[C@@H]1c1ccccc1,N1[C@H](c2ccccc2C)C(C(=O)Nc2ccccc2)=N1,0.10533608,0.10533607751131058,0.0,0.011095689,265.316,1.0 +42,O=C(NCC[C@@H]1CCCCS1)N1CCOCC1,C1CS[C@H]([C@@H]([NH+](C)C)CNC(N2CCOC(C)(C)C2)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,330.5180000000001,1.0 +42,O=C(C[NH2+]Cc1cccnc1)N1CCOCC1,C1COC(C)(C)CN1C(C[NH+](C)[C@@H](C)c1cnccc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,292.403,1.0 +42,c1ccc(CNC[C@H]2CC[NH2+]C2)cc1,C(N(Cc1ccc(Br)cc1)S(C)(=O)=O)[C@@H]1C[NH2+]CC1,0.10533608,0.10533607751131058,0.0,0.011095689,348.2860000000002,1.0 +42,O=C(c1ccc(-c2cccnc2)cc1)N1CCNC[C@@]12CCCCC2=O,C1[C@H](C)CC[C@@]2(CN(C(C[NH+](C)C)=O)CCN2C(c2ccc(-c3cnccc3)cc2)=O)C1=O,0.0,0.0,0.0,0.011095689,449.57500000000016,0.0 +42,c1cc(N2CCC(CN[C@@H]3CC[NH2+]C3)CC2)ncn1,C1[NH2+]CC[C@H]1NCC1CCN(c3ccncn3)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,262.38100000000003,1.0 +42,O=C(CNC(=O)N[C@H]1CC[NH2+]C1)NCc1cccs1,CN(CC(N[C@@H](C)c1cccs1)=O)C(=O)N[C@H]1CC[NH2+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,311.43100000000015,1.0 +42,O=C(COc1ccccc1)NCc1ccccc1,c1c(C)ccc(C)c1OCC(=O)N[C@H](c1ccc(F)cc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,301.36100000000005,1.0 +42,O=C(c1cn[nH]c1)N1CCCCC1,C1C(C)(C)[C@H]([NH3+])CCN1C(c1cnn(C)c1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,237.327,1.0 +42,O=C(NC1CC[NH2+]CC1)c1cccnc1,F[C@H]1C[C@H](NC(c2cccnc2Cl)=O)CC[NH2+]1,0.10533608,0.10533607751131058,0.0,0.011095689,258.70399999999995,1.0 +42,C1C[C@H]2CNCC[NH+]2C1,C1CC[NH+]2C[C@H](C(=O)[O-])N([C@H](C)C(=O)N)C[C@H]12,0.10533608,0.10533607751131058,0.0,0.011095689,241.29099999999997,1.0 +55,c1ccc(NC[C@H]2C[NH2+]CCN2)cc1,N(C[C@H]1C[NH2+]CCN1)c1c(F)cc(F)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,228.266,1.0 +55,O=S(=O)(Nc1ccc(-c2ccccn2)cc1)c1ccccc1,n1c(-c2ccc(NS(=O)(=O)c3ccc(C([O-])=O)cc3)cc2)cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,353.379,1.0 +55,c1ccccc1,CC(c1ccc(C(=O)[O-])cc1)(C)SC[C@@H](O)C,0.10533608,0.10533607751131058,0.0,0.011095689,253.343,1.0 +55,c1ccccc1,c1(Cl)ccc(Cl)c(NC(C)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,204.056,1.0 +55,c1ncncn1,C([C@H](c1nc(C)nc(Cl)n1)C(=O)[O-])C,0.10533608,0.10533607751131058,0.0,0.011095689,214.63199999999998,1.0 +55,O=C(NCCc1ccccc1)C(=O)Nc1ccccc1,O=C(Nc1c(C)cc(N(C)C)cc1)C(=O)NC[C@@H]([NH+](C)C)c1ccccc1,0.10533608,0.10533607751131058,0.0,0.011095689,369.4890000000001,1.0 +55,[NH2+]=C(Cc1ccccc1)Nc1ccccc1,[NH2+]=C(Nc1ccc(OC)cc1C)Cc1cc(C)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,269.36799999999994,1.0 +55,C1C[NH+](C2CC2)C1,[C@@H]1(CN(CC(N)=O)[C@H](C)[NH3+])[NH+](C2CC2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,228.33999999999995,1.0 +55,c1ccc(Cn2ccnc2)cc1,[NH2+](C)Cc1n(Cc2c(Cl)cccc2)cnc1,0.10533608,0.10533607751131058,0.0,0.011095689,236.72600000000006,1.0 +55,c1ccc(C[NH2+]CC2CC[NH2+]CC2)cc1,c1c(Br)cc(O)c([C@H](C)[NH+](C)CC2CC[NH2+]CC2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,329.2820000000002,1.0 +55,c1nnnn1C1CC1,n1(C2CC2)c(C[NH2+]C)nnn1,0.10533608,0.10533607751131058,0.0,0.011095689,154.197,1.0 +55,O=C(CSC1=[NH+]CCN1)Nc1ccccc1,C1CNC(SCC(Nc2cc(Cl)ccc2C)=O)=[NH+]1,0.10533608,0.10533607751131058,0.0,0.011095689,284.792,1.0 +55,O=C(NCCn1cc[nH+]c1)NC1CCN(c2cc[nH+]cc2)CC1,C1CC(NC(=O)N[C@H](C)Cn2c[nH+]cc2)CCN1c1cc[nH+]cc1,0.10533608,0.10533607751131058,0.0,0.011095689,330.43600000000004,1.0 +69,O=C(NCCn1cc[nH+]c1)c1cccnc1,c1n(C[C@@H](NC(=O)c2cccnc2Cl)C)c[nH+]c1,0.10533608,0.10533607751131058,0.0,0.011095689,265.724,1.0 +69,c1ccc(-c2cccnc2)cc1,c1cc(-c2cnccc2)cc(C([O-])=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,198.20099999999996,1.0 +69,c1ccc(NC2CCCCC2)cc1,C1C(N(c2ccc(Cl)cc2)S(=O)(C)=O)CCC(C[NH3+])C1,0.10533608,0.10533607751131058,0.0,0.011095689,317.8620000000001,1.0 +69,O=C(NC[C@H]1C[NH+]2CCN1CC2)C(=O)Nc1cccnc1,N12CC[NH+](C[C@@H]1CNC(C(=O)Nc1c(C)nccc1)=O)CC2,0.10533608,0.10533607751131058,0.0,0.011095689,304.37400000000014,1.0 +69,O=S(=O)(NC1CCCC1)c1cccnc1,c1ncc(C([O-])=O)cc1S(=O)(N[C@@H]1C(C)(C)CCC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,297.35600000000005,1.0 +69,c1c[nH]nn1,n1n([C@H](C(N)=O)C)c(N)cn1,0.10533608,0.10533607751131058,0.0,0.011095689,155.161,1.0 +69,O=C(Nc1ccccn1)c1ccccc1,n1c(NC(=O)c2cccc(OC)c2OC)cc(C#N)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,283.2869999999999,1.0 +69,c1ccccc1,c1(F)cc(NC(=O)CS[C@H]([C@@H](C)O)C)ccc1C,0.10533608,0.10533607751131058,0.0,0.011095689,271.357,1.0 +69,c1ccc(CN2CCC(Cn3cc[nH+]c3)CC2)cc1,C1N(C(c2cc(C([O-])=O)ccc2)CCC)CCC(Cn2cc[nH+]c2)(O)C1,0.10533608,0.10533607751131058,0.0,0.011095689,357.454,1.0 +69,c1ccc(N2CC[NH2+]CC2)cc1,C1C[NH2+]CCN1c1c(C([O-])=O)cccc1Br,0.10533608,0.10533607751131058,0.0,0.011095689,285.14099999999996,1.0 +69,O=C(NCc1ccccc1)C1=NN=C(c2cccs2)C1,c1cccc(CNC(C2=NN=C(c3sc(Cl)cc3)C2)=O)c1O,0.10533608,0.10533607751131058,0.0,0.011095689,333.80000000000007,1.0 +69,O=C(C1C=NN=C1)N1CCOCC1,C1CN(C([C@H]2C=NN=C2C([O-])=O)=O)C[C@H](C)O1,0.10533608,0.10533607751131058,0.0,0.011095689,238.22299999999996,1.0 +69,c1csc(C[NH2+]Cc2c[nH]c3ccccc23)c1,c12c(C[NH2+]Cc3ccc(Cl)s3)cn(CC)c1cccc2,0.10533608,0.10533607751131058,0.0,0.011095689,305.854,1.0 +69,O=C(Cn1cc(NCc2cccnc2)cn1)N1CC[NH2+]CC1,C(C(N1CC[NH2+]CC1)=O)n1ncc(N[C@@H](C)c2cccnc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,315.40100000000007,1.0 +84,O=C(NCCc1ccsc1)N1CCCC1,C(OC)(=O)[C@@H]1CCN(C(=O)NC[C@H](c2cscc2)[NH+](C)C)[C@@H]1C,0.10533608,0.10533607751131058,0.0,0.011095689,340.4690000000001,1.0 +84,O=S(=O)(Cc1ccccc1)Nc1ccccc1,S(=O)(Cc1ccccc1)(Nc1cc(Cl)ccc1F)=O,0.10533608,0.10533607751131058,0.0,0.011095689,299.754,1.0 +84,O=C(COc1ccccc1)NC[C@@H]1CC[NH2+]C1,c1c(Cl)ccc(OCC(N(C[C@H]2C[NH2+]CC2)C)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,283.77899999999994,1.0 +84,c1ccc(CNC[C@H]2CC[NH2+]C2)nc1,c1ccc(CN(C[C@@H]2C[NH2+]CC2)S(=O)(=O)C)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,270.37799999999993,1.0 +84,c1cc(N2CCC(CNC3CCCCC3)CC2)ncn1,C1(NCC2CCN(c3ncncc3C#N)CC2)CCC(N(C)C(C)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,370.5010000000002,1.0 +84,O=C1C/C(=N/c2ccccc2)N1,c1cc(Cl)ccc1/N=C1\N(CC=C)C(=O)C1,0.10533608,0.10533607751131058,0.0,0.011095689,234.68599999999995,1.0 +84,O=S(=O)(Nc1ccccc1)c1ccccc1,Clc1ccc(OC)cc1NS(=O)(c1cc(C(=O)[O-])ccc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,340.76400000000007,1.0 +84,O=C(NC[C@@H]1CCC[NH+]1Cc1ccccc1)N1CCNCC1,N1(C(NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)=O)CCN(C(C)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,361.46600000000024,1.0 +84,O=S(=O)(NC1CCCC1)c1ccccc1,Fc1c(S(=O)(N[C@H]2CCCC2(C)C)=O)ccc(C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,314.358,1.0 +84,O=C1NN=N[C@H]1C[NH+]1CCCCC1,N1=N[C@@H](C[NH+]2CCC(NC(=O)C(C)(C)C)CC2)C(=O)N1,0.10533608,0.10533607751131058,0.0,0.011095689,282.36799999999994,1.0 +84,c1ccc(CNCC2CC[NH2+]CC2)cc1,O=C(N(CC1CC[NH2+]CC1)Cc1cc(Br)ccc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,326.258,1.0 +84,O=S(=O)(Nc1ccc(N2CCC2)cc1)c1ccccc1,C1N(c2ccc(NS(=O)(c3ccc(C(=O)[O-])cc3)=O)cc2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,331.3730000000001,1.0 +84,c1ccc2c(c1)cn1cncnc21,n1c(CC)n2c(c3ccccc3c2C([O-])=O)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,240.242,1.0 +84,O=S1(=O)CC[C@H](C[NH2+]Cc2ccccc2)N1,c1cc(F)ccc1C[NH+](C[C@H]1CCS(=O)(=O)N1)C[C@@H](O)C,0.10533608,0.10533607751131058,0.0,0.011095689,317.406,1.0 +84,c1ccc(CN2CCOCC2)cc1,c1ccc(Cl)c([C@@H](N2CCOCC2)C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,254.69299999999993,1.0 +98,O=S(=O)(Nc1ccc([SH]2C=CC3=CC=C([N-]2)OCCC3)cc1)c1ccccc1,C1c2ccc([N-]S(c3ccc(NS(=O)(c4ccc(OC)cc4)=O)cc3)cc2)OCC1,0.0,0.0,0.0,0.011095689,443.5700000000003,0.0 +98,O=C(Nc1cccs1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,O=C(Nc1ccc(Cl)s1)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2)cc1,1.5459062e-08,1.5459061586398093e-08,0.0,0.011095689,427.33400000000006,2.1538327e-14 +98,O=C(C[NH2+]C[C@H]1CCOC1)N1CCSCC1,C1N(C([C@@H]([NH+](C[C@H]2[C@@H]([NH2+]C)COC2)C)C)=O)CCSC1,0.10533608,0.10533607751131058,0.0,0.011095689,303.472,1.0 +98,c1ccc(Cn2ccc3ccccc32)nc1,[C@H](n1c2c(c(C([O-])=O)ccc2)cc1)(c1nccc(C#N)c1)N,0.10533608,0.10533607751131058,0.0,0.011095689,291.29,1.0 +98,c1ccc(-c2ccncc2)cc1,c1(-c2ccncc2)ccccc1C(N)=O,0.10533608,0.10533607751131058,0.0,0.011095689,198.22499999999997,1.0 +98,O=C(NC[C@H]1CCC[NH+]1C1CC1)Nc1ccn[nH]1,C1[NH+](C2CC2)[C@@H](CNC(=O)Nc2ccnn2C(C)(C)C)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,306.43400000000014,1.0 +98,c1ccc(CN2CC[NH+]3CCC[C@@H]3C2)cc1,c1c(Cl)cc([C@@H](N2C[C@H]3CCC[NH+]3CC2)NC(C)=O)c(Br)c1,0.10533604,0.10533604025840759,0.0,0.011095689,387.72900000000004,0.9999993 +98,O=C(c1ccccc1)N1CCCCC1,C(N1CCC([NH3+])CC1)(=O)c1ccc(F)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,223.27100000000002,1.0 +98,c1ccc(C2C[C@@H]3CCCN3C2)cc1,c1cc([C@@]2(C(=O)[O-])CN3CCC[C@H]3C2)ccc1,0.17803514,0.17803514003753662,15.5,0.031696513,230.28699999999995,1.0 +98,C1=C(c2cccnc2)N=N[C@@H]1C1=[NH+]CCN1,C1C[NH+]=C([C@@H]2C=C(c3cnccc3)N=N2)N1,0.10533608,0.10533607751131058,0.0,0.011095689,214.252,1.0 +98,c1ccc(-n2ccnc2)nc1,N#Cc1cc(-n2ccnc2SC)ncc1,0.10533608,0.10533607751131058,0.0,0.011095689,216.269,1.0 +98,c1ccc(CC/[NH+]=N/c2cccnc2)nc1,[NH+](\CCc1ncccc1)=N/c1cccnc1,0.10533608,0.10533607751131058,0.0,0.011095689,213.26399999999998,1.0 +98,c1ccc(OCC[NH+]2CCCCC2)cc1,C(Oc1cc(Cl)ccc1)C[NH+]1CCC[C@@H](NC(=O)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,297.80600000000004,1.0 +98,C1=C[C@H](N2CC[NH2+]CC2)CCC1,C1N([C@@H]2CCCC=C2)CC[NH2+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,167.27599999999998,1.0 +111,C1CCNC1,N1C[C@H](NS(C)(=O)=O)C(C)(C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,192.28399999999996,1.0 +111,O=S(=O)(Nc1ccccc1)c1ccccc1,c1(Cl)cc(NS(=O)(=O)c2ccc(C([O-])=O)cc2)ccc1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,345.183,1.0 +111,C(=C/c1ccccc1)\C[NH+]1CCCCC1,C1[NH+](C/C=C/c2ccccc2)CCC(OC)(C(=O)[O-])C1,0.10533608,0.10533607751131058,0.0,0.011095689,275.348,1.0 +111,O=C(NCc1ccccc1)C1=NN=C[C@H]1C(=O)NCc1cccs1,CC1=NN=C(C(=O)N[C@H](c2ccccc2)C)[C@@H]1C(N[C@@H](C)c1cccs1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,382.4890000000001,1.0 +111,c1ccc2[nH]ccc2c1,C(/N=N/c1c2c(n(CC)c1C#N)cccc2)(=S)N,0.10533608,0.10533607751131058,0.0,0.011095689,257.32200000000006,1.0 +111,O=C(Nc1ccccc1)C(=O)NC1CCCCCC1,c1(F)c(NC(=O)C(=O)N[C@@H]2CCCCC[C@@H]2C(=O)[O-])cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,321.328,1.0 +111,c1ccc(C[NH2+]Cc2ccccn2)cc1,c1c(C[NH2+]Cc2ncccc2F)ccc(Cl)c1F,0.10533608,0.10533607751131058,0.0,0.011095689,269.702,1.0 +111,O=C(CSc1ccccc1)N[C@@H]1CC[NH+]2CCC[C@H]2C1,C(N[C@@H]1[C@@H](C)C[NH+]2CCC[C@H]2C1)(CSc1cc(Br)ccc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,384.36300000000006,1.0 +111,c1ccc(C2CCNC2)cc1,C1CN(C(C)=S)C[C@]1(C(OC)OC)c1ccccc1,0.10533608,0.10533607751131058,0.0,0.011095689,279.405,1.0 +111,O=C(COc1ccccc1)N1CC[NH2+]CC1,c1cc(OCC(N2CC[NH2+]CC2)=O)c(OC)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,251.30599999999995,1.0 +111,O=C(CC1C[C@H]2CC[C@@H](C1)[NH2+]2)Nc1ccccc1,C(Nc1c(Cl)cc(OC)cc1)(=O)CC1C[C@@H]2[NH2+][C@@H](CC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,309.8170000000001,1.0 +111,c1ccc2c(c1)CCCC2,c12c(c(OC)ccc1)CCC[C@@H]2NC(C)=O,0.10533608,0.10533607751131058,0.0,0.011095689,219.28399999999996,1.0 +111,C1CC2CCCN2C1,C1N2CCC[C@@H]2C[C@@H]1C(=O)[O-],0.1790301,0.17903010547161102,15.666667,0.03205178,154.189,1.0 +127,O=C(NC[C@H]1CC[NH2+]C1)C(=O)Nc1ccccc1,C(=O)(NC[C@@H]1C[NH2+]CC1)C(=O)Nc1cc(F)c(OC)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,296.322,1.0 +127,O=C(NC1CCCCC1)c1ccccc1,C1(NC(=O)c2cc(C)c(F)cc2)CCC(C[NH3+])CC1,0.10533608,0.10533607751131058,0.0,0.011095689,265.352,1.0 +127,c1ccccc1,c1cc(OC)c(NC(=O)C)cc1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,199.637,1.0 +127,O=C(Nc1ccccc1-c1ccccn1)c1ccccc1,[O-]C(=O)c1cccc(-c2ncccc2)c1NC(c1ccccc1F)=O,0.10533608,0.10533607751131058,0.0,0.011095689,335.314,1.0 +127,c1ccc(CNC[C@H]2CCOC2)cc1,[C@H]1(CN(Cc2ccccc2)S(=O)(=O)C)[C@@H]([NH2+]C)COC1,0.10533608,0.10533607751131058,0.0,0.011095689,299.41600000000005,1.0 +127,O=C(C[NH+]1CCN(Cc2ccccc2)CC1)NCCn1cc[nH+]c1,C(c1ccccc1Cl)N1CC[NH+](CC(N[C@@H](C)Cn2c[nH+]cc2)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,377.92000000000013,1.0 +127,O=C(Nc1ccccc1)C(=O)N1CC[NH2+]CC1,C(N1CC[NH2+]CC1)(=O)C(Nc1c(C)c(F)ccc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,266.296,1.0 +127,O=C(Nc1ccccc1)[C@@H]1C[C@H]2CCCN2C1,C1N2CCC[C@@H]2C[C@H]1C(Nc1c(OC(F)F)ccc(Br)c1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,375.213,1.0 +127,O=C(C[NH+]1CCC(c2ccccc2)=[NH+]C1)N1CCNCC1,[NH+]1(CC(N2CCN(C(=O)C)CC2)=O)CCC(c2ccc(Cl)cc2)=[NH+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,364.87699999999995,1.0 +127,O=C(NCc1ccccc1)NC1CCCC1,c1(F)ccc(CN(C(=O)N[C@H]2C[C@@H]([NH+](C)C)CC2)C)c(Cl)c1,0.10533608,0.10533607751131058,0.0,0.011095689,328.83900000000006,1.0 +127,c1ccc(C[NH+]2CCCCC2)cc1,O(c1cc([C@H](C)[NH+]2C[C@@H](CNC(=O)N)CCC2)ccc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,292.40299999999996,1.0 +127,O=C(Nc1ccccc1)N1CCSCC1,C(Nc1ccc(F)cc1F)(N1CCSCC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,258.29299999999995,1.0 +127,c1ccc(C[NH+]2CCCCC2)cc1,Fc1c(C[NH+]2CCC[C@H](NC(=O)C)C2)cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,251.325,1.0 +127,c1ccc(CN2CC[NH2+]CC2)cc1,[C@@H](N1CC[NH2+]CC1)(C(C)C)c1cccc(Br)c1,0.10533608,0.10533607751131058,0.0,0.011095689,298.248,1.0 +127,O=C(NCCn1cc[nH+]c1)NCc1cncn1C1CC1,C(Cn1cc[nH+]c1)NC(=O)NCc1n(C2CC2)cnc1,0.10533608,0.10533607751131058,0.0,0.011095689,275.33599999999996,1.0 +127,O=c1ccccn1CN1CCOCC1,C(CC[C@@H]1CN(Cn2c(=O)ccc(Cl)c2)CCO1)(C)C,0.10533608,0.10533607751131058,0.0,0.011095689,298.8140000000001,1.0 +141,c1ccncc1,c1([C@@H]([NH3+])C)ccncc1OC,0.10533608,0.10533607751131058,0.0,0.011095689,153.20499999999998,1.0 +141,C1CC2CCCN2C1,C1C(C([O-])=O)CN2CCC[C@@H]12,0.16836645,0.1683664470911026,13.833333,0.02834726,154.189,1.0 +141,O=C(Cc1ccccn1)N1CCCC(Cn2cc[nH+]c2)CC1,C1N(C([C@H](CC)c2ccccn2)=O)CCC(Cn2c[nH+]cc2)(O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,343.451,1.0 +141,O=C(NCCN1CC[NH2+]CC1)Nc1ccn(-c2ccccc2)c1,C(C)[NH+]1CCN(CCNC(=O)Nc2cn(-c3cc(Cl)ccc3)cc2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,376.91200000000015,1.0 +141,c1ccc(-c2ccccc2)cc1,c1c(C)cc(-c2cc(C(=O)[O-])ccc2)cc1C([O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,254.24099999999999,1.0 +141,O=C(c1ccccc1)N1CCC([NH+]2CCCCC2)CC1,[O-]C(=O)c1ccc(C(=O)N2CCC([NH+]3CCC[C@@H](NC(=O)C)C3)CC2)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,373.4530000000001,1.0 +141,O=C(NCCn1cc[nH+]c1)c1cncc(N2CC[NH2+]CC2)c1,C1C[NH2+]CCN1c1cncc(C(=O)N[C@@H](Cn2cc[nH+]c2)C)c1,0.10533608,0.10533607751131058,0.0,0.011095689,316.40900000000005,1.0 +141,c1ccc(-c2cccnc2)cc1,[N+](=O)(c1ccc(CC(=O)[O-])c(-c2cnccc2)c1)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,257.225,1.0 +141,c1ccc(C[NH2+][C@H]2CC[NH+]3CCC[C@@H]3C2)cc1,[C@@H]1(C)C[NH+]2CCC[C@@H]2C[C@H]1[NH2+]Cc1ccccc1O,0.10533608,0.10533607751131058,0.0,0.011095689,262.397,1.0 +141,C(=[NH+]/CCn1ccnc1)\c1ccccc1,C(\c1ccc(OC)cc1)=[NH+]/CCn1c(C([O-])=O)cnc1,0.10533608,0.10533607751131058,0.0,0.011095689,273.292,1.0 +141,O=S(=O)([N-]c1ccccn1)c1ccccc1,c1ccnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,276.27299999999997,1.0 +141,O=C(Nc1ccccc1)N1CCCC1,C[NH+](C)[C@H](c1cc(NC(=O)N2[C@H](C)[C@H](C(N)=O)CC2)ccc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,319.42900000000003,1.0 +141,O=C(C[NH+]1CCNCC1)NCCn1cc[nH+]c1,CC(N1CC[NH+](CC(N[C@H](Cn2cc[nH+]c2)C)=O)CC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,295.3870000000001,1.0 +141,c1ccc(CNc2ccccc2)cc1,[NH+]([O-])(c1ccc(Cl)c(N[C@H](c2ccccc2F)C)c1)C,0.10533608,0.10533607751131058,0.0,0.011095689,294.75700000000006,1.0 +157,O=C(NCn1cccnc1=O)c1ccccc1,CN(C(=O)c1cccc(F)c1)[C@H](C)n1cc(C(=O)[O-])cnc1=O,0.10533608,0.10533607751131058,0.0,0.011095689,318.28400000000005,1.0 +157,O=C(N[C@@H]1C[C@H]2CCCC[NH+]2C1)c1c[nH]cn1,C1[NH+]2[C@H](CCCC2)C[C@H]1NC(=O)c1cn(C)cn1,0.10533608,0.10533607751131058,0.0,0.011095689,249.33800000000002,1.0 +157,O=C(NCn1cc[nH+]c1)C(=O)Nc1ccccc1,COc1ccc(C(=O)N)cc1NC(C(=O)N[C@@H](C)n1cc[nH+]c1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,332.34000000000003,1.0 +157,c1ccc(N2CCOCC2)cc1,c1(C([O-])=O)c(N2C[C@@H](C)OCC2)cccc1,0.11869138,0.11869137734174728,3.5,0.014087643,220.248,1.0 +157,O=C(NCC1CCN(c2cc[nH+]cc2)CC1)N1CCCCC1,C1CN(c2cc[nH+]cc2)CCC1CNC(N1C[C@@H](O)CCC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,319.4290000000001,1.0 +157,O=C1CCNC[C@H](c2ccccc2)N1,CC(N1C[C@@H](C)C(=O)N[C@@H](c2cc(F)ccc2)C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,264.3,1.0 +157,c1nnn[nH]1,n1nnn([C@@H](C)C(NCC(=O)N)=O)c1N,0.10533608,0.10533607751131058,0.0,0.011095689,213.20099999999996,1.0 +157,c1ncc(C[NH2+][C@@H]2C[C@@H]3CC[C@@H]2C3)[nH]1,[C@@H]12CC[C@H](C1)C[C@H]2[NH2+]Cc1cncn1C,0.10533608,0.10533607751131058,0.0,0.011095689,206.31300000000005,1.0 +157,C1=C(c2ccccc2)CCNC1,[NH3+]CC(=O)N1CC=C(c2ccc(Cl)cc2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,251.737,1.0 +157,O=S(=O)(Nc1ccccc1)c1ccccc1,c1c(Cl)cc(NS(=O)(=O)c2cc(C([O-])=O)ccc2)c(OC)c1,0.10533608,0.10533607751131058,0.0,0.011095689,340.76400000000007,1.0 +157,c1ccc(N2CCOCC2)cc1,C1COCCN1c1cc(C([O-])=O)ccc1,0.11801961,0.11801961064338684,3.3333333,0.0139286285,206.221,1.0 +157,C1=C[C@@H](CN2CCOCC2)CC1,C1N(C[C@H]2C[C@H]([NH3+])C=C2)CCOC1,0.10533608,0.10533607751131058,0.0,0.011095689,183.27499999999995,1.0 +157,c1ccc(-c2cccc(-c3ccncc3)c2)cc1,c1ccccc1-c1c(C(=O)[O-])ccc(-c2ccncc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,274.299,1.0 +157,c1ccc(C2CCNC2)cc1,CC(NC(CC1(c2ccccc2)CCN(S(=O)([O-])=O)C1)=O)C,0.10533608,0.10533607751131058,0.0,0.011095689,325.4100000000001,1.0 +157,c1ccccc1,[NH3+]C[C@H](C)CN(c1cc(Br)cc(OC)c1)C,0.10533608,0.10533607751131058,0.0,0.011095689,288.20900000000006,1.0 +157,O=C(NCC1CCCC1)c1ccccc1,C(NC(=O)c1ccc(F)cc1)[C@H]1CC[C@@H]([NH+](C)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,265.35200000000003,1.0 +170,O=c1ccccn1CC/[NH+]=C\NC1CCCCC1,N([C@H]1CCC[C@@H](C)C1)/C(=[NH+]\CCn1c(=O)cccc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,276.404,1.0 +170,O=C(COc1ccccc1)Nc1cccc2c1C[NH2+]C2,C(Oc1ccc(Cl)cc1)C(Nc1cccc2c1C[NH+](CC(C)C)C2)=O,0.10533608,0.10533607751131058,0.0,0.011095689,359.8770000000002,1.0 +170,O=S(=O)(NC1CCCC1)c1ccccc1,O=S(=O)(c1cc(C(=O)[O-])ccc1)N[C@H]1C(C)(C)CCC1,0.10533608,0.10533607751131058,0.0,0.011095689,296.3680000000001,1.0 +170,O=C(Nc1ccccc1)c1ccc2ncncc2n1,n1c2c(cc(C(=O)[O-])c1C(=O)Nc1ccc(C)cc1)ncnc2N,0.10533608,0.10533607751131058,0.0,0.011095689,322.30400000000003,1.0 +170,c1ccc(C[NH2+]Cc2ccccc2)cc1,c1c(F)c(F)cc(C[NH2+]Cc2c(OC)cc(OC)cc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,294.32099999999997,1.0 +170,O=C(NCc1ccccc1)[C@H]1C[C@H]2CCCN2C1,N12CCC[C@@H]1C[C@H](C(NCc1cc(OC)cc(F)c1)=O)C2,0.10533608,0.10533607751131058,0.0,0.011095689,292.35400000000004,1.0 +170,O=C(NCc1ccccc1)NC1CCCC1,N(C(=O)N[C@@]1(C(=O)OC)CC[C@H]([NH+](C)C)C1)Cc1ccccc1O,0.10533608,0.10533607751131058,0.0,0.011095689,336.412,1.0 +170,C1=CC(NCc2nnc[nH]2)=CC1,C1=C[C@@H]([NH3+])C=C1NCc1n(C)cnn1,0.10533608,0.10533607751131058,0.0,0.011095689,192.24599999999998,1.0 +170,O=C(NCCn1cc[nH+]c1)[C@H]1CC2CC[NH+]1CC2,[NH+]12CC[C@@H](CC1)C[C@@H]2C(=O)N[C@@H](Cn1cc[nH+]c1)C,0.10533608,0.10533607751131058,0.0,0.011095689,264.37300000000005,1.0 +170,C1CCNCC1,C1CN(C([C@H]([C@@H](O)C)C(=O)[O-])=O)C[C@H](C)[C@@H]1C,0.10533608,0.10533607751131058,0.0,0.011095689,242.29499999999993,1.0 +170,c1ccccc1,C(c1c(OC)cc(OC)cc1)(N)=O,0.10533608,0.10533607751131058,0.0,0.011095689,181.191,1.0 +170,C1CC2CCC[NH+]2C1,CC(C1C[NH+]2[C@@H](CCC2)C1)(C)C,0.10533608,0.10533607751131058,0.0,0.011095689,168.30399999999997,1.0 +170,O=C(Nc1ccc(-c2cccnc2)cc1)[C@H]1C=C(c2cnc[nH]2)N=N1,C(C)n1c(C2=C[C@H](C(=O)Nc3ccc(-c4cnccc4)cc3)N=N2)cnc1,0.10533608,0.10533607751131058,0.0,0.011095689,358.40500000000003,1.0 +185,C1CCN2CCC[C@H]2C1,C(=O)([C@@H]1CN2CCC[C@H]2CC1)[O-],0.17704536,0.17704536020755768,15.333333,0.03134506,168.21599999999998,1.0 +185,O=C(NCc1ccccc1)c1cccnc1,Clc1nc(OC)ccc1C(N[C@@H](C)c1cc(F)ccc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,308.74,1.0 +185,c1nc(C[NH2+]Cc2cn[nH]c2)c[nH]1,n1(C)cc(C[NH2+]Cc2c(Cl)n(CC(C)C)nc2C)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,296.826,1.0 +185,O=C(NCc1ccccc1)C(=O)Nc1ccccc1,c1cc([C@H](NC(C(Nc2c(OC)cccc2C)=O)=O)C)ccc1OC,0.10533608,0.10533607751131058,0.0,0.011095689,342.3950000000001,1.0 +185,c1ccc(CN2CCOCC2)cc1,c1([C@@H](N2CCOCC2)C(=O)[O-])ccc(C([O-])=O)cc1F,0.10533608,0.10533607751131058,0.0,0.011095689,281.239,1.0 +185,O=C(NCC[NH+]1CCN(Cc2ccccc2)CC1)c1cccnc1,O=C(NCC[NH+]1CCN(Cc2c(Cl)cccc2)CC1)c1c(C)nccc1,0.10533608,0.10533607751131058,0.0,0.011095689,373.9080000000002,1.0 +185,O=C(Cn1ccnc1)N1CCCCC1,N1(C(=O)Cn2cncc2)C[C@H]([NH3+])C[C@@H](C(C)(C)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,265.381,1.0 +185,O=C(NCC[NH+]1CCCCC1)NNC(=O)c1ccccc1,Brc1ccc(C(NNC(NCC[NH+]2CCC(C)CC2)=O)=O)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,384.29800000000023,1.0 +185,c1ccc(OCC[NH+]2CCNCC2)cc1,C1CN(CC(=O)N)CC[NH+]1CCOc1ccc(Cl)cc1N,0.10533608,0.10533607751131058,0.0,0.011095689,313.809,1.0 +185,c1csc(C[NH2+]Cc2cnn3ccccc23)c1,Clc1ccc(C[NH2+]Cc2c3ccccn3nc2)s1,0.10533608,0.10533607751131058,0.0,0.011095689,278.788,1.0 +185,C1COCCN1,[O-]C([C@@H]([C@@H](C)N1CCOCC1)C(=O)[O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,215.20499999999998,1.0 +185,c1c[nH+]c[nH]1,CC(C)(Cn1c[nH+]cc1)C(=O)C,0.10533608,0.10533607751131058,0.0,0.011095689,167.23199999999997,1.0 +185,O=S(=O)(Nc1ccccc1)c1ccccc1,c1cc(C([O-])=O)ccc1S(=O)(Nc1ccc(Cl)cc1OC)=O,0.10533608,0.10533607751131058,0.0,0.011095689,340.76400000000007,1.0 +185,O=C(CC1C[C@H]2CCCN2C1)Nc1ccccn1,O=C(Nc1ncccc1)CC1C[C@@H]2N(CCC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,245.3259999999999,1.0 +185,c1cn(-c2c[nH]cn2)cn1,n1(C)cc(-n2cncc2C[NH2+]C)nc1,0.10533608,0.10533607751131058,0.0,0.011095689,192.24599999999998,1.0 +199,c1ncc(C[NH2+]C2CCNCC2)[nH]1,C1CN(C(C)=O)CCC1[NH2+]Cc1cncn1C,0.10533608,0.10533607751131058,0.0,0.011095689,237.32699999999997,1.0 +199,O=C(COc1ccccc1)Nc1ccccc1,C(C(Nc1c(OC)cc(Cl)cc1)=O)Oc1c(Cl)cc(C)cc1C,0.10533608,0.10533607751131058,0.0,0.011095689,354.23300000000006,1.0 +199,c1c[nH]cn1,C(C)(N(C(=O)c1cn(C)cn1)C(=O)[O-])C,0.10533608,0.10533607751131058,0.0,0.011095689,210.213,1.0 +199,c1ccc(C[NH2+]Cc2ccccc2)cc1,[O-][N+](=O)c1cc(C[NH2+]Cc2c(Br)ccc(OC)c2)cc(OC)c1N(C)C,4.975999e-08,4.9759989906306146e-08,0.0,0.011095689,425.3030000000002,2.2315483e-13 +199,c1ccc(-c2ccccc2)cc1,c1c(C(=O)[O-])ccc(-c2ccccc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,197.21300000000002,1.0 +199,c1csc(N2CCCC2)c1,c1cc(C[NH2+]C)sc1N1[C@H](C)CCC1,0.10533608,0.10533607751131058,0.0,0.011095689,211.35399999999996,1.0 +199,c1ccc(-c2cccnc2)cc1,c1(C([O-])=O)cc(-c2cccnc2)cc(C)c1,0.10533608,0.10533607751131058,0.0,0.011095689,212.228,1.0 +199,c1ncc(C[NH2+][C@@H]2CCCNC2)[nH]1,C[C@H]1CN(S(C)(=O)=O)C[C@H]([NH2+]Cc2cncn2C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,287.40900000000005,1.0 +199,O=C(c1ccccc1)N1CCC(C[NH2+]C2CCNCC2)CC1,C1(C[NH2+]C2CCN(CC(N)=O)CC2)CCN(C(c2ccc(F)cc2)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,377.4840000000001,1.0 +199,c1ccc(C[NH+]2CCNCC2)cc1,C1C[NH+](Cc2ccc(OC)cc2[N+](=O)[O-])CCN1C(=O)C,0.10533608,0.10533607751131058,0.0,0.011095689,294.331,1.0 +199,O=C(COc1ccccc1)N1CCCC1,C1CC(C([O-])=O)CN1C(=O)COc1cc(Cl)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,282.703,1.0 +199,O=C(Nc1ccccc1)c1ccccc1,c1(OC)c(NC(c2ccc(C)c(C)c2)=O)ccc(Cl)c1,0.10533608,0.10533607751131058,0.0,0.011095689,289.76199999999994,1.0 +199,O=S(=O)(Nc1ccccc1)c1ccccc1,c1(C)cc(OC)c(C(=O)[O-])cc1S(=O)(Nc1ccc(Cl)cc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,354.79100000000005,1.0 +199,O=C(NC[C@H]1CC[NH2+]C1)C(=O)Nc1ccccc1-c1cccnc1,C(Nc1c(-c2cnccc2)cccc1)(C(=O)NC[C@H]1CC[NH2+]C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,325.39200000000017,1.0 +214,c1ccccc1,c1c(F)c(C)cc(C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,153.13199999999998,1.0 +214,c1ccc(C[NH+]2CCCC2)cc1,C1C[NH+]([C@@](C)(C([O-])=O)c2cccc(Br)c2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,298.18000000000006,1.0 +214,c1ccc(-c2cccc(-c3ccncc3)c2)cc1,c1cc(-c2c(NC(C)=O)ccc(-c3ccc([N+](=O)[O-])cc3)c2)ccn1,0.10533608,0.10533607751131058,0.0,0.011095689,333.347,1.0 +214,O=C(NCc1ccccc1)N1CCC(Cn2cc[nH+]c2)CC1,N1(C(N[C@@H](C)c2ccc(F)cc2)=O)CCC(Cn2cc[nH+]c2)(F)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,349.40500000000003,1.0 +214,C1CC[NH2+]CC1,C1[C@@H](C)[C@@H](C)C[NH+](CC(C)(C)C(=O)[O-])C1,0.10533608,0.10533607751131058,0.0,0.011095689,213.32099999999997,1.0 +214,C1=C[C@H](OC2CCCC2)CCC1,O=C([O-])C1(O[C@@H]2CCCC=C2)C[C@@H](C)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,223.29199999999997,1.0 +214,c1ccc(-c2ccccc2-c2cccnc2)cc1,c1cccc(-c2cnccc2)c1-c1ccccc1,0.10533608,0.10533607751131058,0.0,0.011095689,231.29800000000003,1.0 +214,c1ccccc1,c1c(N(C)C)cccc1C(NC)=O,0.10533608,0.10533607751131058,0.0,0.011095689,178.23499999999999,1.0 +214,c1cn(C2CC2)nn1,n1cc(C[NH2+]C)n(C2CC2)n1,0.10533608,0.10533607751131058,0.0,0.011095689,153.209,1.0 +214,c1ccc(C[NH2+]Cc2cnc[nH]2)cc1,c1cccc(C[NH2+]Cc2cncn2C)c1F,0.10533608,0.10533607751131058,0.0,0.011095689,220.27100000000002,1.0 +214,O=C(NC[C@H]1C[NH+]2CCN1CC2)N1CCNCC1,C1[NH+]2CCN(CC2)[C@H]1CNC(N1CCN(C(=O)C)CC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,296.39500000000004,1.0 +214,O=C(NC1CCN(c2ccc[nH+]c2)C1)c1cccnc1,c1[nH+]cccc1N1CC[C@](NC(c2cccnc2Cl)=O)(C(=O)[O-])C1,0.10533608,0.10533607751131058,0.0,0.011095689,346.77400000000017,1.0 +214,O=C(N[C@H]1CCC[NH2+]CC1)c1cnn(-c2cccnc2)c1,C1[C@H](C)C[C@H](N(C(c2c(C)n(-c3cnccc3)nc2)=O)C)CC[NH+]1C,0.10533608,0.10533607751131058,0.0,0.011095689,342.46700000000016,1.0 +214,C1CC[C@H]2CCCC[C@H]2C1,[C@@H]12CC[C@H](C([O-])=O)C[C@@H]1CCCC2,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999994,1.0 +214,O=C(Nc1ccccc1)C(=O)NC1CCCC1,[C@@H]1(NC(=O)C(Nc2c(C)cc(OC)cc2)=O)CCCC1(C)C,0.10533608,0.10533607751131058,0.0,0.011095689,304.39000000000004,1.0 +229,O=C(Nc1ccccc1)[C@@H]1C=CN=N1,C1=C(C)N=N[C@@H]1C(=O)Nc1ccccc1C,0.10533608,0.10533607751131058,0.0,0.011095689,215.256,1.0 +229,O=C(NCC1CCN(c2cncs2)CC1)N1CCCC1,[O-]C(=O)[C@H]1CCN(C(NCC2CCN(c3scnc3)CC2)=O)[C@H]1C,0.10533608,0.10533607751131058,0.0,0.011095689,351.4520000000001,1.0 +229,C1=NCCS1,C1(C(=O)[O-])=N[C@@H](C)CS1,0.10533608,0.10533607751131058,0.0,0.011095689,144.17499999999998,1.0 +229,O=C(CN1CC[NH+](C2CCCC2)CC1)N1CCOCC1,C1[NH+](C2C[C@H](C)CC2)CCN(CC(=O)N2CCOC(C)(C)C2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,324.4890000000001,1.0 +229,c1ccc2sc(C[NH+]3CCC(CN4CCOCC4)CC3)nc2c1,C1C[NH+](Cc2sc3c(cccc3)n2)CCC1CN1CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,332.49300000000017,1.0 +229,c1ccc(-c2cccnc2)cc1,Brc1c(C(=O)[O-])cc(-c2cccnc2)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,277.097,1.0 +229,O=C(c1ccccc1)N1CCCCC1,C([NH2+]C(C)C)C1CCN(C(=O)c2ccccc2Cl)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,295.83400000000006,1.0 +229,c1ccccc1,c1(Cl)ccc(F)c(C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,173.54999999999998,1.0 +229,c1ccc(C[NH2+]C[C@@H]2CCCCO2)cc1,c1(OC)cc([C@@H](C)[NH+](C)C[C@H]2OCC[C@@H](C)C2)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,278.41599999999994,1.0 +229,O=C(NCC1CCN(c2cc[nH+]cc2)CC1)N1CCNCC1,c1cc(N2CCC(CNC(=O)N3CCN(C(=O)C)CC3)CC2)cc[nH+]1,0.10533608,0.10533607751131058,0.0,0.011095689,346.4550000000001,1.0 +229,O=C(C[NH2+]Cc1ccccc1)Nc1ccccc1,c1cc(F)ccc1C[NH+](CC(Nc1cc(F)c(C)cc1)=O)C,0.10533608,0.10533607751131058,0.0,0.011095689,305.348,1.0 +229,O=C(NCc1ncc[nH]1)C(=O)Nc1ccccc1,n1(C)ccnc1[C@H](C)NC(C(=O)Nc1cc(F)c(F)cc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,308.288,1.0 +229,O=C(Nc1ccccc1)C1CCCCC1,C1(C[NH3+])CCC(C(=O)Nc2c(C)c(OC)cc(C)c2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,291.415,1.0 +229,c1csc(C[NH2+]CC2CCNCC2)c1,c1([C@H](C)[NH2+]CC2CCN(C(=O)C)CC2)ccc(Cl)s1,0.10533608,0.10533607751131058,0.0,0.011095689,301.86299999999994,1.0 +229,C1C[NH+]2CCN1CC2,N12CC[NH+](C[C@@H]1C([O-])=O)CC2,0.10533608,0.10533607751131058,0.0,0.011095689,156.18499999999997,1.0 +243,C1CCCCC1,C1[C@H](C)CCC[C@H]1N([C@H](C[NH3+])CC(=O)N)C,0.10533608,0.10533607751131058,0.0,0.011095689,228.35999999999996,1.0 +243,C1C[C@H](CN2CCOCC2)C[NH2+]1,C1[NH2+]CC[C@@H]1CN1CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,171.26399999999998,1.0 +243,C1CCNC1,C1CC(C([O-])=O)CN1C(C)=O,0.10533608,0.10533607751131058,0.0,0.011095689,156.161,1.0 +243,c1ccc(Cn2ccnc2)cc1,COc1cc(Cn2c(C[NH2+]C)cnc2)ccc1OC,0.10533608,0.10533607751131058,0.0,0.011095689,262.333,1.0 +243,C1CC[NH2+]C1,S(=O)(N[C@]1(F)CC[NH2+]C1)(C)=O,0.10533608,0.10533607751131058,0.0,0.011095689,183.22799999999998,1.0 +243,O=C(NCCc1ccsc1)c1ccsc1,c1c(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)c(Cl)sc1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,350.31600000000003,1.0 +243,O=C(C[NH2+]Cc1ccccn1)Nc1ccccc1,c1cc(N(C)C)cc(Cl)c1NC(=O)C[NH+](Cc1ncccc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,333.843,1.0 +243,c1ncc(C[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)[nH]1,C1N(c2cc[nH+]cc2)CCC(C[NH2+][C@H](c2n(C)cnc2)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,301.43800000000005,1.0 +243,O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1cccs1,N(CC1CCN(c2cc[nH+]cc2)CC1)(C)C(=O)c1sc(Cl)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,350.895,1.0 +243,c1ccccc1,[C@H](C(=O)[O-])(N(c1c(C)c(Cl)ccc1)C)C,0.11277698,0.112776979804039,2.0,0.012718648,226.683,1.0 +243,c1ccc(C[NH2+]Cc2ccccc2)cc1,[NH+](C)(Cc1cccc(C)c1)Cc1c(C)cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,240.36999999999998,1.0 +243,O=C(C[NH+]1CCC(Cn2cc[nH+]c2)CC1)Nc1ccccc1,C1[NH+](CC(=O)Nc2ccc(C)c(F)c2)CCC(Cn2c[nH+]cc2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,332.42299999999994,1.0 +243,C1CC[NH+]2CCC[C@@H]2C1,C1[C@H]2[NH+](CC1)CC[C@H](C([O-])=O)C2,0.10533608,0.10533607751131058,0.0,0.011095689,169.224,1.0 +243,O=C(C[NH2+]CCCn1cc[nH+]c1)N1CCSCC1,C1SCCN(C(C[NH2+]C[C@@H](C)Cn2c[nH+]cc2)=O)C1,0.10533608,0.10533607751131058,0.0,0.011095689,284.4290000000001,1.0 +259,C1CNC1,C1C(C([O-])=O)CN1C(C)=O,0.10533608,0.10533607751131058,0.0,0.011095689,142.134,1.0 +259,c1ccc(CN2CCSCC2)cc1,c1([C@H](C[NH3+])N2CCSCC2)ccc(OC)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,253.391,1.0 +259,c1ccc(N2CC[NH+]3CCC[C@@H]3C2)cc1,c1(C(=O)N)ccccc1N1C[C@@H]2[NH+](CC1)CCC2,0.10533608,0.10533607751131058,0.0,0.011095689,246.3339999999999,1.0 +259,c1ccc(-c2cccnc2)cc1,c1cncc(-c2cc(NC(=O)C[NH3+])ccc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,228.275,1.0 +259,c1ccc(C[NH2+]CC2CCCCC2)cc1,C1[C@H](C)CCC[C@@H]1C[NH+](C)[C@@H](c1c(O)cc(Br)cc1)C,0.10533608,0.10533607751131058,0.0,0.011095689,341.31300000000005,1.0 +259,C1CC[NH+]2CCC[C@H]2C1,C1C[NH+]2[C@@H](C1)CC[C@H](C([O-])=O)C2,0.10533608,0.10533607751131058,0.0,0.011095689,169.224,1.0 +259,c1ccccc1,c1c(N(C)C)ccc(N(C)C[C@H](C)C[NH3+])c1,0.10533608,0.10533607751131058,0.0,0.011095689,222.35599999999997,1.0 +259,O=C(NCc1cccs1)c1ccccc1,c1ccc(C(N[C@@H](c2ccc(Cl)s2)C)=O)cc1C#N,0.10533608,0.10533607751131058,0.0,0.011095689,290.77500000000003,1.0 +259,c1ccc(Cn2ccnc2)cc1,n1c(C[NH2+]C)n(Cc2c(Cl)cccc2)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,236.72600000000003,1.0 +259,c1ccccc1,CN(c1ccc(Cl)cc1)C[C@@H](C[NH+](C)C)O,0.10533608,0.10533607751131058,0.0,0.011095689,243.75799999999998,1.0 +259,O=C(C[NH+]1CCSCC1)Nc1ccccc1,S1C(C)(C)C[NH+](CC(Nc2c(C)ccc(Cl)c2)=O)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,313.87400000000014,1.0 +259,O=S(=O)(Nc1ccccc1)c1ccccc1,c1c(C([O-])=O)ccc(S(=O)(Nc2c(C)ccc(C)c2)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,304.34700000000004,1.0 +259,O=C(NCc1nnc[nH]1)NC[C@@H]1CN2CC[NH+]1CC2,C(N[C@@H](c1n(C)cnn1)C)(=O)NC[C@H]1[NH+]2CCN(CC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,294.3830000000001,1.0 +259,C1CCNCC1,[C@H]1(C)[C@@H](C)N(C(CS(=O)(=O)C)=O)[C@H](C)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,247.35999999999996,1.0 +259,C1CCC(C[C@@H]2CCCOC2)CC1,[C@H]([C@@H]1CCC[C@H](C)C1)([NH2+]C)[C@@H]1CCCOC1,0.10533608,0.10533607751131058,0.0,0.011095689,226.38399999999996,1.0 +259,c1ccc(Cn2cccc2)cc1,c1n(Cc2c(C[NH2+]C)cccc2)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,201.29300000000003,1.0 +274,O=S(=O)([N-]c1cccnc1)c1ccccc1,c1ccc(C([O-])=O)cc1S([N-]c1cccnc1C)(=O)=O,0.10533608,0.10533607751131058,0.0,0.011095689,290.3,1.0 +274,O=C(NC[C@@H]1CC[NH2+]C1)c1ccccc1,C(c1ccccc1Cl)(N(C)C[C@@H]1CC[NH2+]C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,253.75299999999996,1.0 +274,O=C(Cc1cccs1)c1ccccc1,c1(C(=O)[C@@H](c2sc(C)cc2)C#N)ccc(S(=O)(=O)N)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,320.3950000000001,1.0 +274,O=C(NC1CCCCC1)c1ccccc1,C1CC(NC(c2cc(F)ccc2)=O)CCC1C[NH3+],0.10533608,0.10533607751131058,0.0,0.011095689,251.325,1.0 +274,C1CCN2CCC[C@@H]2C1,[C@@H]12N(CCC1)CCC[C@@H]2C(N)=O,0.10533608,0.10533607751131058,0.0,0.011095689,168.23999999999998,1.0 +274,c1ccc(Cn2cccc2)cc1,Cc1ccccc1Cn1cccc1C([O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,214.244,1.0 +274,c1ccc(NC[C@@H]2CC[NH2+]C2)nc1,c1(N(C)C[C@H]2C[NH2+]CC2)ncccc1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,226.73100000000002,1.0 +274,O=C(CN1CCOCC1)Nc1ccccc1,C([C@@H](N1C[C@@H](C)OCC1)C)(Nc1ccc(Cl)cc1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,282.771,1.0 +274,c1ccc(CCCNc2ccccc2)cc1,C(CN(C)c1cc(C)ccc1)[C@@H]([NH+](C)C)c1cccc(OC)c1,0.10533608,0.10533607751131058,0.0,0.011095689,313.4650000000001,1.0 +274,O=C(C[NH+]1CCSCC1)Nc1cccn1Cc1ccccc1,c1c(Cn2cccc2NC(=O)C[NH+]2CCSCC2)cccc1,0.10533608,0.10533607751131058,0.0,0.011095689,316.45,1.0 +274,c1ccc(N2CCCCC2)cc1,c1c(C(N)=O)cccc1N1CCC(C[NH2+]C(C)C)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,276.404,1.0 +274,c1ccc(N2CCOCC2)cc1,c1c(C(=O)NC)cccc1N1CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,220.2719999999999,1.0 +274,c1ccccc1,c1cccc([C@H](CN([C@H](C(=O)N)C)C)C[NH3+])c1,0.10533608,0.0,0.0,0.011095689,236.33899999999997,1.0 +274,C1CC2CCCN2C1,C([C@@H]1CN2CCC[C@H]2C1)([O-])=O,0.18204619,0.18204618990421295,16.166666,0.033140816,154.189,1.0 +274,O=S(=O)(NC1CCCCC1)c1ccccc1,[C@H]1(C)[C@H](NS(=O)(=O)c2ccc(C([O-])=O)cc2)CCCC1,0.10533608,0.10533607751131058,0.0,0.011095689,296.3680000000001,1.0 +287,c1ccc(C[NH2+]C2CCCCC2)cc1,COc1c(OC)cccc1[C@@H]([NH+]([C@H]1CC[C@@H](C)C[C@H]1CC)C)C,0.10533608,0.10533607751131058,0.0,0.011095689,320.49700000000007,1.0 +287,O=S(=O)(Nc1ccccc1)c1ccccc1,c1c(C([O-])=O)cccc1S(=O)(=O)Nc1c(C)cccc1C,0.10533608,0.10533607751131058,0.0,0.011095689,304.34700000000004,1.0 +287,C1CC[C@H]2CCCC[C@@H]2C1,[C@H]12[C@@H](CCCC1)CC[C@H](C(=O)[O-])C2,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999997,1.0 +287,c1ncc2ccc3sccc3c2n1,c12c(ccc3c(SC)ncnc13)sc(C(=O)[O-])c2,0.10533608,0.10533607751131058,0.0,0.011095689,275.334,1.0 +287,O=C(NC[C@@H]1CC[NH2+]C1)C(=O)Nc1ccccc1,C(Nc1ccc(C)cc1C)(=O)C(NC[C@@H]1CC[NH2+]C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,276.36,1.0 +287,C1=C[C@H](NC[C@@H]2CC[NH2+]C2)CCC1,[C@@H]1(CN([C@@H]2CCCC=C2)C)CC[NH2+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,195.32999999999996,1.0 +287,O=C(c1ccccc1)N1CCCC1,C(C1CN(C(=O)c2ccc(F)cc2)CC1)(=O)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,236.22199999999992,1.0 +287,C1=Nc2ccccc2[C@H]1[NH2+]CC1CNCCO1,O1CCN(C(=O)C)C[C@]1(O)C[NH2+][C@@H]1c2c(cccc2)N=C1O,0.10533608,0.10533607751131058,0.0,0.011095689,306.342,1.0 +287,C1CC[C@H]2CCCC[C@@H]2C1,C1[C@@H]2[C@H](C[C@H](C([O-])=O)CC2)CCC1,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999994,1.0 +287,c1ncc(N2CC[NH2+]CC2)s1,Cc1sc(N2CC[NH2+]CC2)cn1,0.10533608,0.10533607751131058,0.0,0.011095689,184.28799999999998,1.0 +287,C1=CC(N2CC[NH2+]CC2)C=C1,C1=C[C@@H](N2CC[NH2+]CC2)C=C1,0.10533608,0.10533607751131058,0.0,0.011095689,151.23300000000003,1.0 +287,c1ccc(Cn2cccc2)nc1,C[NH2+]Cc1n(Cc2ncccc2)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,202.28100000000003,1.0 +287,C1CCN2CCC[C@@H]2C1,Cl[C@@H]1C[C@H](C([O-])=O)CN2CCC[C@H]12,0.18717834,0.1871783435344696,17.0,0.035035733,202.66099999999994,1.0 +302,C1CC2CCCN2C1,[O-]C(=O)[C@@H](C)[C@H]1CN2CCC[C@@H]2C1,0.26982686,0.26982685923576355,28.166666,0.07280653,182.24299999999997,1.0 +302,O=C(Cc1nc2ccccc2s1)NCc1cccs1,C(N[C@](C)(c1sc(C)cc1)C#N)([C@@H](C#N)c1sc2ccccc2n1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,366.4710000000001,1.0 +302,c1ccc(C[NH2+]CCOc2ccccc2)cc1,c1cc(OCC[NH2+]Cc2ccc(F)c(F)c2)ccc1F,0.10533608,0.10533607751131058,0.0,0.011095689,282.285,1.0 +302,C1=C[C@H](c2cccs2)N=N1,c1sc([C@H]2C=C(C)N=N2)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,164.23299999999998,1.0 +302,c1ccc(O[C@H]2CC[NH2+]C2)cc1,[NH2+]1CC[C@H](Oc2c(C)cccc2C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,192.28199999999998,1.0 +302,O=C(NC[C@@H]1CC[NH2+]C1)c1cccnc1,c1nc(Cl)c(C(NC[C@@H]2CC[NH2+]C2)=O)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,240.71399999999997,1.0 +302,O=C(NCCn1cc[nH+]c1)c1cnn(-c2cccnc2)c1,C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cnn(-c2cnccc2)c1C,0.10533608,0.10533607751131058,0.0,0.011095689,311.369,1.0 +302,c1csc(CN2CC[NH2+]CC2)c1,C(c1sccc1)N1CC[NH2+]CC1,0.10533608,0.10533607751131058,0.0,0.011095689,183.29999999999995,1.0 +302,c1ncc(C[C@@H]2CCCOC2)[nH]1,[C@@H]([C@@H]1CCCOC1)([NH2+]C)c1n(C)cnc1,0.10533608,0.10533607751131058,0.0,0.011095689,210.30100000000002,1.0 +302,O=C(Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1cccnc1,c1c(NC(=O)c2cccnc2Cl)ccc([N-]S(=O)(=O)c2ccc(C([O-])=O)cc2)c1,3.5097991e-09,3.50979911800664e-09,0.0,0.011095689,429.8410000000002,1.110223e-15 +302,c1ccsc1,C[C@@H](C[NH+](Cc1sc(C)cc1)C)[C@H](C)C(=O)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,255.38299999999998,1.0 +302,C1CC[C@@H]2[C@@H](C1)CCC[C@@H]1CCCN12,C1(C([O-])=O)CN2[C@@H]3CCCC[C@H]3CCC[C@@H]2C1,0.14965166,0.1496516615152359,10.333333,0.022395622,236.33499999999995,1.0 +302,c1ccc(COC2CC[NH2+]CC2)cc1,[C@@H]1(C)[C@H](OCc2cc(Br)ccc2)CC[NH2+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,285.20500000000004,1.0 +302,c1cncc(Cn2cccc2)c1,c1ccncc1Cn1c(C[NH2+]C)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,202.28099999999998,1.0 +302,O=C(N[C@H]1CC[NH2+]C1)N1CCOCC1,CC1(C)OCCN(C(=O)N[C@H]2CC[NH2+]C2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,228.31599999999997,1.0 +314,C1CCN2CCC[C@@H]2C1,C1C[C@H]2CCCN2C[C@@H]1C(=O)[O-],0.16463901,0.16463901102542877,13.166667,0.027106006,168.216,1.0 +314,c1csc([C@H]2CCCCN2)c1,[C@@H]1(c2sccc2)N(C([C@H](C[NH3+])CC(=O)N)=O)CCCC1,0.10533608,0.10533607751131058,0.0,0.011095689,296.41600000000005,1.0 +314,c1ccc(OCCN[C@@H]2CC[NH2+]C2)cc1,C(c1ccc(OCCN[C@@H]2CC[NH2+]C2)cc1)([O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,250.29799999999997,1.0 +314,O=S(=O)(Nc1cccs1)c1ccccc1,c1(C)csc(NS(=O)(=O)c2ccc(C([O-])=O)cc2F)c1,0.10533608,0.10533607751131058,0.0,0.011095689,314.339,1.0 +314,O=S(=O)(NC1CCCC1)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)N[C@H]2CCCC2(C)C)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,296.36799999999994,1.0 +314,C1CCN2CCC[C@@H]2C1,N(C(=O)[C@H]1CN2[C@@H](C[C@H]1C([O-])=O)CCC2)C,0.10533608,0.10533607751131058,0.0,0.011095689,225.26799999999994,1.0 +314,O=C(CSc1ccccc1)NCC1CCN(c2cc[nH+]cc2)CC1,Cc1cc(C)ccc1SCC(NCC1CCN(c2cc[nH+]cc2)CC1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,370.5420000000001,1.0 +314,c1csc(CCC2CC[NH2+]CC2)c1,c1cc(Cl)sc1[C@@H](C([O-])=O)CC1CC[NH2+]CC1,0.10533608,0.10533607751131058,0.0,0.011095689,273.785,1.0 +314,c1ccc(N2CC[NH2+]CC2)nc1,Cc1cccnc1N1CC[NH2+]CC1,0.10533608,0.10533607751131058,0.0,0.011095689,178.259,1.0 +314,c1ccc(CN(C[C@@H]2CC[NH2+]C2)C[C@@H]2CC[NH2+]C2)[nH+]c1,C([C@H]1C[NH2+]CC1)N(Cc1[nH+]cccc1)C[C@@H]1CC[NH2+]C1,0.10533608,0.10533607751131058,0.0,0.011095689,277.43600000000004,1.0 +314,C1CCCCC1,O[C@H]([C@H]1C[C@H](CC)CCC1)C#CC[NH+](C)C,0.10533608,0.10533607751131058,0.0,0.011095689,224.36799999999997,1.0 +314,O=S(=O)(NC1CCCC1)c1ccccc1,C[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(C(=O)[O-])cc1,0.10533608,0.10533607751131058,0.0,0.011095689,282.341,1.0 +330,O=C(NCCn1cc[nH+]c1)C(=O)Nc1ccccc1,O=C(c1ccc(F)c(NC(C(=O)N[C@@H](Cn2c[nH+]cc2)C)=O)c1)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,334.3070000000001,1.0 +330,O=C(N[C@@H]1CC[NH2+]C1)c1cccnc1,n1cccc(C(N[C@@H]2CC[NH2+]C2)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,192.24199999999996,1.0 +330,O=C(CSc1ccccc1)NC[C@@H]1CC[NH2+]C1,c1(C)c(Br)ccc(C)c1SCC(NC[C@@H]1CC[NH2+]C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,358.3250000000002,1.0 +330,c1ccccc1,[O-]C(=O)[C@@H](C)[C@@H](C)CN(C)C(Cc1cc(C)ccc1C)=O,0.10533608,0.0,0.0,0.011095689,290.38300000000004,1.0 +330,c1cncc(-c2cc3ccccn3c2)c1,c1c(-c2cccnc2)cn2c1cccc2C([O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,237.23799999999997,1.0 +330,c1ccc(CC2CCCCC2)cc1,c1cc([C@@H](C(=O)[O-])[C@H]2CCC[C@@H](CC)C2)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,245.34199999999996,1.0 +330,O=S(=O)(NC1CCCC1)c1ccccc1,c1c(C(=O)[O-])ccc(S(=O)(N[C@@H]2CC[C@@H](C)C2)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,282.34099999999995,1.0 +330,c1ccc(-c2cccnc2)cc1,c1(C([O-])=O)cc(-c2cccnc2C)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,212.228,1.0 +330,c1ccc([C@H]2C[C@H]3CCCN3C2)cc1,C1[C@H]2CCCN2C[C@H]1c1ccccc1,0.22823551,0.22823551297187805,23.0,0.05209145,187.28600000000003,1.0 +330,C=C1C[C@H]2CCC[NH+]2C[C@H]1c1cccs1,C/C([O-])=C1\[C@H](c2ccc(Cl)s2)C[NH+]2CCC[C@@H]2C1,0.10533608,0.10533607751131058,0.0,0.011095689,283.824,1.0 +330,O=C(CCCn1cc[nH+]c1)Nc1ccc(-c2cccnc2)cc1,C[C@H](CC(Nc1ccc(-c2cnccc2)cc1)=O)Cn1c[nH+]cc1,0.10533608,0.10533607751131058,0.0,0.011095689,321.404,1.0 +330,C1CCCCC1,[O-]C([C@H]([C@@H]1CCC[C@H](C)C1)C)=O,0.10533608,0.10533607751131058,0.0,0.011095689,169.244,1.0 +330,c1cc(CN2CCOCC2)cs1,c1([C@@H](N2CCOCC2)C([O-])=O)cscc1Br,0.10533608,0.10533607751131058,0.0,0.011095689,305.173,1.0 +330,c1ccc(-c2ccccc2)cc1,c1(C([O-])=O)cccc(-c2cc(C(=O)[O-])ccc2)c1,0.10533608,0.10533607751131058,0.0,0.011095689,240.214,1.0 +330,c1nnc(N2CCOCC2)s1,Nc1sc(N2CCOCC2)nn1,0.10533608,0.10533607751131058,0.0,0.011095689,186.23999999999998,1.0 +330,c1ccc(N2CCOCC2)cc1,N1(c2c(Cl)cccc2C([O-])=O)CCOCC1,0.11277698,0.112776979804039,2.0,0.012718648,240.6659999999999,1.0 +340,O=C(CN1CCOCC1)Nc1ccccc1-c1cccs1,c1(-c2ccccc2NC([C@@H](N2CCOCC2)C(=O)[O-])=O)sccc1,0.10533608,0.10533607751131058,0.0,0.011095689,345.4,1.0 +340,C1CC[C@H]2CCCC[C@@H]2C1,C1C[C@H](C([O-])=O)C[C@H]2CCCC[C@H]12,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999997,1.0 +340,O=S(=O)([N-]c1ccnn1C1CC1)c1ccccc1,c1cc([N-]S(=O)(c2ccc(C([O-])=O)cc2)=O)n(C2CC2)n1,0.10533608,0.10533607751131058,0.0,0.011095689,305.31500000000005,1.0 +340,O=C(NC[C@H]1CCC[NH+]1Cc1ccccc1)c1cccn1Cc1ccccc1,c1ccccc1Cn1c(C(NC[C@H]2C[C@H](O)C[NH+]2Cc2ccccc2)=O)ccc1,0.10533513,0.10533513128757477,0.0,0.011095689,390.5070000000001,0.99998206 +340,c1ccc2sc(N3CCOCC3)nc2c1,c1(N2CCOCC2)sc2c(cccc2C([O-])=O)n1,0.10533608,0.10533607751131058,0.0,0.011095689,263.298,1.0 +340,c1ccc(N2CCCOC2)nc1,C1OC[C@H](C(=O)[O-])CN1c1ncccc1,0.14965166,0.1496516615152359,10.333333,0.022395622,207.209,1.0 +340,c1ccsc1,Brc1sc([C@H](C)C(=O)[O-])cc1,0.10533608,0.10533607751131058,0.0,0.011095689,234.094,1.0 +340,c1ccc2c(c1)CC[C@@H]1CCCN21,C1[C@@H]2N(c3ccccc3CC2)C[C@H]1C([O-])=O,0.14305726,0.14305725693702698,9.0,0.02046538,216.2599999999999,1.0 +340,C1CCNC1,CC(N1CC[C@@H](C([O-])=O)C1)=O,0.10533608,0.10533607751131058,0.0,0.011095689,156.16099999999997,1.0 +340,O=C(CN1CCOCC1)N(Cc1ccccc1)CC1CC[NH2+]CC1,N1([C@H](C)C(N(CC2CC[NH2+]CC2)Cc2ccccc2)=O)CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,346.4950000000002,1.0 +353,C1CN2CCCN2C1,N12C[C@H](C(=O)[O-])CN1C[C@@H](O)C2,0.38477483,0.3847748339176178,39.666668,0.14805166,171.17600000000002,1.0 +353,C1CC2CCCN2C1,O=C([O-])[C@@H]([C@H]1CN2[C@H](CCC2)C1)C,0.34127954,0.341279536485672,35.666668,0.11647172,182.24299999999997,1.0 +353,C1COC[C@H](C[NH2+]C[C@H]2C[C@H]3CCCN3C2)C1,C1CC[C@@H]2C[C@H]([C@H]([NH2+]C[C@@H]3CCCOC3)C([O-])=O)CN12,0.10533608,0.10533607751131058,0.0,0.011095689,282.38399999999996,1.0 +353,c1ccc([C@@H]2C[C@@H]3CCCN3C2)cc1,N12[C@@H](CCC1)C[C@@H](c1ccccc1)C2,0.33438864,0.3343886435031891,35.0,0.11181577,187.286,1.0 +353,O=S(=O)(Cc1ccccc1)Nc1ccccc1,Clc1c(Cl)ccc(NS(Cc2ccccc2)(=O)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,316.20900000000006,1.0 +353,c1ccc([C@H]2CC[C@@H]3CCCN32)cc1,C([C@H]1C[C@H]2N([C@H]1c1ccccc1)CCC2)(=O)[O-],0.1935139,0.1935139000415802,18.0,0.03744763,230.28699999999995,1.0 +353,C1CC2CCCN2C1,[C@@H]12C[C@@H](C(=O)[O-])CN1CCC2,0.5468296,0.5468295812606812,52.666668,0.29902261,154.189,1.0 +353,O=C(NC[C@H]1CC[NH2+]C1)c1cccnc1,N(C(=O)c1cccnc1Cl)\C[C@@H]1C[NH2+]CC1,0.10533608,0.10533607751131058,0.0,0.011095689,240.7139999999999,1.0 +353,c1ccc(N2CCCCC2)nc1,c1(N2CCC(C[NH2+]C(C)C)CC2)ncccc1,0.10533608,0.10533607751131058,0.0,0.011095689,234.367,1.0 +353,c1ccc(N2CCOCC2)cc1,c1cc(C([O-])=O)cc(N2CCO[C@H](C)C2)c1,0.1134197,0.11341969668865204,2.1666667,0.012864028,220.24799999999993,1.0 +353,c1ccc(CN2CCOCC2)cc1,c1cc(F)c([C@@H](C(=O)[O-])N2CCOCC2)cc1,0.13597146,0.13597145676612854,7.5,0.018488238,238.23799999999991,1.0 +353,O=C(Nc1ccccc1)[C@@H]1CC[NH2+]C[C@@H](NS(=O)(=O)c2ccccc2)C1,[C@@H]1(C(Nc2ccc(F)cc2)=O)CC[NH2+]C[C@@H](NS(c2cccc(C([O-])=O)c2)(=O)=O)C1,0.0,0.0,0.0,0.011095689,435.4770000000002,0.0 +353,O=C(CCc1cccs1)N1CCCC1,C1[C@@H](C([O-])=O)CN(C(=O)[C@H](Cc2cccs2)C)C1,0.10533608,0.10533607751131058,0.0,0.011095689,266.34200000000004,1.0 +367,O=C(N[C@@H]1CCNC1)N1CCCC1,O=C(N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)N1[C@H](C)CCC1,0.10533608,0.10533607751131058,0.0,0.011095689,297.3990000000001,1.0 +367,c1ncn(C2CCCCC2)n1,c1ncn([C@H]2CCC[C@H](CC)C2)n1,0.10533608,0.10533607751131058,0.0,0.011095689,179.26699999999997,1.0 +367,C1CN[C@H]2CCCN2C1,[C@@H]12N(CC(C([O-])=O)C1)C[C@@H](O)CN2,0.10533608,0.10533607751131058,0.0,0.011095689,185.203,1.0 +367,C1CCN2CCCCC2C1,C1CC[C@@H]2CC[C@H](C([O-])=O)CN2C1,0.19566938,0.19566938281059265,18.333334,0.038286507,182.24299999999997,1.0 +367,C1CN[C@@H]2CCCN2C1,[C@@H]12C[C@H](C(=O)[O-])CN1C[C@H](O)CN2,0.10533608,0.10533607751131058,0.0,0.011095689,185.20300000000003,1.0 +367,C1CCCCC1,[C@@H]([C@H]1CCCC[C@H]1C)(O)C(=O)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,171.21599999999998,1.0 +367,C1COCCN1,C[C@H](C(OC)=O)CN1CCOCC1,0.14145264,0.1414526402950287,8.666667,0.02000885,187.23899999999995,1.0 +367,c1ccc([C@@H]2C[C@H]3CCCN3C2)cc1,[C@@H]1(c2ccccc2)C[C@@H]2N(CCC2)C1,0.35358828,0.3535882830619812,36.833332,0.12502468,187.28599999999992,1.0 +367,O=C(NC[C@H]1CC[NH2+]C1)N1CCOCC1,O1CCN(C(NC[C@H]2CC[NH2+]C2)=O)CC1(C)C,0.10533608,0.10533607751131058,0.0,0.011095689,242.34299999999993,1.0 +367,C1C[C@H]2CCC[C@@H]2C1,C1CC[C@@H]2C[C@@H]([C@@H](C)C([O-])=O)C[C@@H]12,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999997,1.0 +367,c1csc(CC[C@@H]2CCCOC2)c1,[C@@H]1([C@H](C(c2ccc(Br)s2)(C)C)C)CCCOC1,0.10533608,0.10533607751131058,0.0,0.011095689,317.29200000000014,1.0 +367,c1ccc(O[C@H]2CC[NH2+]C2)cc1,[NH2+]1CC[C@H](Oc2ccc(Cl)cc2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,198.67299999999997,1.0 +367,C1CN2CCCN2C1,N12C[C@H](C([O-])=O)CN1C[C@H](O)C2,0.13674179,0.1367417871952057,7.6666665,0.018698318,171.17600000000002,1.0 +367,c1ccc(C[C@H]2C[C@@H]3CCCN3C2)cc1,c1cccc([C@H](C)[C@@H]2CN3[C@@H](CCC3)C2)c1,0.24362049,0.24362048506736755,25.0,0.05935094,215.33999999999995,1.0 +381,c1cn(CC[C@H]2C[C@H]3CCCN3C2)c[nH+]1,c1[nH+]ccn1C[C@H]([C@H]1C[C@@H]2N(C1)CCC2)C,0.10533608,0.10533607751131058,0.0,0.011095689,220.33999999999995,1.0 +381,C1CNCOC1,[C@H]1(C(=O)[O-])COCN(C(C)=O)C1,0.10533608,0.10533607751131058,0.0,0.011095689,172.16,1.0 +381,C1CCCCC1,[C@H]1(S(=O)(=O)C)CCC[C@@H](C(=O)[O-])C1,0.10533608,0.10533607751131058,0.0,0.011095689,205.25499999999997,1.0 +381,O=C(CN1CCOCC1)Nc1ccccc1,C1N([C@H](C)C(=O)Nc2c(C)cc(OC)cc2)CCOC1,0.10533608,0.10533607751131058,0.0,0.011095689,278.35200000000003,1.0 +381,C1CCOC1,[O-]C(=O)[C@@H]([C@@H]1CCOC1)C,0.10533608,0.10533607751131058,0.0,0.011095689,143.16199999999998,1.0 +381,O=C(NCCn1cc[nH+]c1)c1ccnc(N2CCOCC2)c1,c1c(N2CCOCC2)nccc1C(=O)N[C@@H](C)Cn1cc[nH+]c1,0.10533608,0.10533607751131058,0.0,0.011095689,316.385,1.0 +381,C1CC[C@H]2CCC[C@H]2C1,C1[C@@H]([C@H](C(=O)OC)C)C[C@H]2CCCC[C@@H]12,0.10533608,0.10533607751131058,0.0,0.011095689,210.31699999999992,1.0 +381,C1=CCCCC1,[C@H]1(C([O-])=O)CC=CCC1,0.10533608,0.10533607751131058,0.0,0.011095689,125.14699999999999,1.0 +381,C1COC[C@@H](CN2CCN3CCCC32)C1,Cl[C@H]1N2C[C@H](O)N(C[C@@H]3COCCC3)C2CC1,0.10533608,0.10533607751131058,0.0,0.011095689,260.76499999999993,1.0 +381,O=S(=O)(NC1CCCC1)c1ccccc1,c1(C([O-])=O)ccc(S(=O)(=O)N[C@@H]2[C@H](C)CCC2)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,282.341,1.0 +381,C1C[C@H]2CCC[C@H]2C1,[C@H]12[C@@H](CCC2)CC[C@H]1C(=O)[O-],0.10533608,0.10533607751131058,0.0,0.011095689,153.201,1.0 +381,C1CCC(C[C@H]2CCCOC2)CC1,[C@@H]1([C@H](O)[C@@H]2CCCC[C@@H]2CC)COCCC1,0.10533608,0.10533607751131058,0.0,0.011095689,226.35999999999993,1.0 +381,C1C[C@@H]2C[C@@H](CCN3CCOCC3)CN2C1,C1N2CCC[C@@H]2C[C@H]1[C@H]([C@H](C(=O)[O-])N1CCOCC1)C,0.10533608,0.10533607751131058,0.0,0.011095689,281.376,1.0 +381,O=C(CCn1cc[nH+]c1)N1CCOCC1,C1CN(C(=O)[C@H](C)Cn2cc[nH+]c2)CC(C)(C)O1,0.10533608,0.10533607751131058,0.0,0.011095689,252.338,1.0 +394,O=S(=O)(NC1CCCCC1)c1ccccc1,c1c(C(=O)[O-])ccc(S(=O)(N[C@H]2CCCC[C@H]2C)=O)c1,0.10533608,0.10533607751131058,0.0,0.011095689,296.368,1.0 +394,c1ccccc1,c1(OC)cccc([C@@H](C)C(=O)[O-])c1,0.10533608,0.0,0.0,0.011095689,179.19499999999996,1.0 +394,C1CCN2CCCN2CC1,O[C@H]1[C@H](O)CN2N(C[C@H](C([O-])=O)C2)CC1,0.17121401,0.1712140142917633,14.333333,0.02931424,215.22899999999998,1.0 +394,C1CC2CCCN2C1,[C@@H]1(C(=O)[O-])C[C@H]2C[C@H](C([O-])=O)CN2C1,0.15391949,0.15391948819160461,11.166667,0.023691209,197.18999999999997,1.0 +394,c1csc([C@@H]2C[C@H]3CCCN3C2)c1,C1[C@@H](c2sccc2)CN2CCC[C@H]12,0.39813015,0.3981301486492157,40.833332,0.15850762,193.31499999999994,1.0 +394,c1ccc([C@H]2C[C@@H]3CCCN3C2)cc1,[C@H]1(c2ccccc2)C[C@@H]2CCCN2C1,0.34651598,0.3465159833431244,36.166668,0.12007332,187.28599999999994,1.0 +394,C1CC2CCCN2C1,[O-]C(=O)[C@@H](C)[C@H]1C[C@@H]2CCCN2C1,0.18408315,0.18408314883708954,16.5,0.033886608,182.24299999999997,1.0 +394,c1ccc([C@H]2C[C@H]3CCCN3C2)cc1,O=C([O-])[C@H]1[C@@H](c2ccccc2)C[C@H]2CCCN12,0.13751632,0.1375163197517395,7.8333335,0.01891074,230.28699999999995,1.0 +394,C1CCCC1,C([O-])(=O)[C@@H]1C[C@@H](C(=O)[O-])CC1,0.10533608,0.10533607751131058,0.0,0.011095689,156.13699999999997,1.0 +394,c1ccc(C2CC3=C(CCC3)C2)cc1,c1cc([C@@H]2CC3=C(CCC3)C2)ccc1,0.10533608,0.10533607751131058,0.0,0.011095689,184.28199999999998,1.0 +394,c1csc(CN2CC[NH2+]CC2)c1,c1([C@H](C)N2CC[NH2+]CC2)ccc(Cl)s1,0.10533608,0.10533607751131058,0.0,0.011095689,231.77200000000005,1.0 +394,O=C(CN1CCOCC1)Nc1ccccc1,C(C(Nc1cc(Cl)ccc1F)=O)N1CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,272.707,1.0 +394,C1CC2CCCN2C1,C1[C@@H](C([O-])=O)CN2CCC[C@@H]12,0.21846446,0.2184644639492035,21.666666,0.04772672,154.189,1.0 +404,c1ccc(N2CCOCC2)cc1,C(c1ccc(N2CCOCC2)cc1)(=O)[O-],0.12349875,0.12349875271320343,4.6666665,0.015251941,206.221,1.0 +404,C1C[C@H]2CCC[C@H]2C1,[C@@H]1([C@H](C(=O)[O-])C)[C@H]2[C@H](CCC2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,181.25499999999994,1.0 +404,c1csc(C[C@@H]2C[C@@H]3CCCN3C2)c1,C1[C@H]([C@@H](O)c2sc(Br)cc2)C[C@@H]2CCCN12,0.10533608,0.10533607751131058,0.0,0.011095689,302.23700000000014,1.0 +404,C1=Nc2c(cnn2C2CCCC2)C1,OC1=Nc2c(cnn2C2C[C@@H](C([O-])=O)CC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,234.23499999999993,1.0 +404,c1cncc(N2CCCC2)c1,c1c(N2C[C@@H](C([O-])=O)C[C@@H]2C)cccn1,0.13907807,0.1390780657529831,8.166667,0.019342707,205.23700000000002,1.0 +404,C1=CN2CCC[C@@H]12,[O-]C([C@@H]1C[C@@H]2N(C=C2)[C@@H]1C([O-])=O)=O,0.11668715,0.11668714880943298,3.0,0.013615891,181.14699999999996,1.0 +404,c1ccc(N2CCOCC2)cc1,C[C@@H]1OCCN(c2cc(C([O-])=O)ccc2)C1,0.12349875,0.12349875271320343,4.6666665,0.015251941,220.248,1.0 +404,c1ccc(-c2ccccn2)cc1,c1(Cl)c(-c2ncccc2)ccc(C(=O)[O-])c1,0.10533608,0.10533607751131058,0.0,0.011095689,232.646,1.0 +404,c1csc([C@H]2C[C@H]3CCCN3C2)c1,[C@@H]1(c2cccs2)CN2[C@H](CCC2)C1,0.39237085,0.3923708498477936,40.333332,0.1539549,193.31499999999997,1.0 +404,c1ccc([C@@H]2C[C@@H]3CCCCN3C2)cc1,O[C@H]1CN2C[C@H](c3ccccc3)C[C@@H]2CC1,0.26838994,0.2683899402618408,28.0,0.07203316,217.31199999999995,1.0 +415,c1ccc([C@@H]2CCC[C@H]3CCCCN32)cc1,C1CCCN2[C@H]1CC[C@@H](O)[C@H]2c1ccccc1,0.18204619,0.18204618990421295,16.166666,0.033140816,231.33900000000003,1.0 +415,c1ccc([C@H]2C[C@@H]3CCC[NH+]3C2)cc1,[NH+]12CCC[C@H]1C[C@H](c1ccccc1)C2,0.10533608,0.10533607751131058,0.0,0.011095689,188.29399999999998,1.0 +415,c1ccc(CN2CCCC2)cc1,C(c1ccccc1C)N1[C@@H](C)[C@@H](C([O-])=O)CC1,0.16189472,0.16189472377300262,12.666667,0.0262099,232.30299999999997,1.0 +415,c1ccc(C[C@H]2CCCOC2)nc1,c1cccnc1[C@@H]([C@@H]1COCCC1)C,0.10533608,0.10533607751131058,0.0,0.011095689,191.27399999999994,1.0 +415,C1CC2CCCN2C1,[O-]C([C@@H]1C[C@@H]2C[C@H](C([O-])=O)CN2C1)=O,0.19458888,0.0,18.166666,0.037864834,197.18999999999997,1.0 +415,c1cc([C@H]2C[C@@H]3CCCN3C2)cs1,s1cc([C@@H]2CN3CCC[C@H]3C2)cc1,0.5009161,0.5009161233901978,49.166668,0.25091696,193.315,1.0 +415,c1ccc([C@@H]2CN3CC[NH+]2CC3)cc1,[NH+]12CCN(C[C@H]1c1ccccc1)CC2,0.10533608,0.10533607751131058,0.0,0.011095689,189.28199999999995,1.0 +415,c1csc(CNc2cn[nH]c2)c1,[O-]C(=O)Cn1cc(N[C@H](c2cc(F)cs2)C)cn1,0.10533608,0.10533607751131058,0.0,0.011095689,268.29299999999995,1.0 +415,O=C(Nc1ccccc1)C(=O)c1cccs1,Cc1c(NC(C(c2ccc(Cl)s2)=O)=O)cc(Cl)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,314.193,1.0 +415,O=C(N[C@@H]1COCC[C@H](c2ccccc2)C1)C1CCCC1,C1OCC[C@H](c2ccccc2)C[C@@H]1NC(=O)C1CCCC1,0.10533608,0.10533607751131058,0.0,0.011095689,287.4030000000001,1.0 +415,c1csc([C@@H]2C[C@@H]3CCCN3C2)c1,C1[C@@H]2CCCN2C[C@@H]1c1sc(Cl)cc1,0.36257276,0.3625727593898773,37.666668,0.13145901,227.76,1.0 +425,c1ncc(C[NH2+][C@H]2CCN3CC[C@@H]2C3)[nH]1,[C@@H]12CCN(C1)[C@H](O)C[C@@H]2[NH2+]Cc1cncn1C,0.10533608,0.10533607751131058,0.0,0.011095689,237.32699999999997,1.0 +425,c1cc([C@H]2C[C@@H]3CCCCN3C2)cs1,c1([C@H]2C[C@@H]3CCCCN3C2)cscc1,0.40589058,0.4058905839920044,41.5,0.16474716,207.34200000000004,1.0 +425,C1CCCCC1,CC(C)([C@H]1CCC[C@@H](C(=O)[O-])C1)C,0.10533608,0.10533607751131058,0.0,0.011095689,183.271,1.0 +425,c1ccc(C2CC[C@@H]3CCCN3C2)cc1,N12[C@H](CC[C@@](O)(c3ccccc3)C1)CCC2,0.39620453,0.39620453119277954,40.666668,0.15697804,217.31199999999993,1.0 +425,c1csc([C@H]2C[C@@H]3CCCN3C2)c1,[C@@H]12CCCN1C[C@@H](c1cccs1)C2,0.6307471,0.6307470798492432,59.0,0.3978419,193.315,1.0 +425,c1ccc([C@@H]2CC[C@H]3CCCN32)cc1,C1[C@@H](c2ccccc2F)N2CCC[C@@H]2C1,0.2999368,0.29993680119514465,31.5,0.08996208,205.27599999999993,1.0 +425,c1ccc(C2CN3CCCN3C2)nc1,c1ccc([C@H]2CN3N(CCC3)C2)nc1,0.24494277,0.244942769408226,25.166666,0.05999696,189.26199999999997,1.0 +425,c1csc([C@@H]2C[C@H]3CCCN3C2)c1,C1CCN2C[C@H](c3sc(Cl)cc3)C[C@@H]12,0.5578767,0.557876706123352,53.5,0.31122643,227.76,1.0 +425,c1ccc(CN2CCC2)cc1,c1c(OC)ccc(CN2CCC2)c1OC,0.10533608,0.10533607751131058,0.0,0.011095689,207.27299999999994,1.0 +425,C1=C[C@H]2CCCN2[C@@H]2CCCC[C@@H]12,C1=C[C@@H]2CCCC[C@H]2N2[C@@H]1CCC2,0.1664929,0.16649289429187775,13.5,0.027719883,177.29099999999997,1.0 +436,c1csc(C2=NOCC2)c1,C1C(c2sccc2)=NOC1,0.10533608,0.10533607751131058,0.0,0.011095689,153.20599999999996,1.0 +436,c1cc([C@@H]2C[C@H]3CCCN3C2)cs1,c1cscc1[C@H]1CN2CCC[C@@H]2C1,0.41177067,0.41177067160606384,42.0,0.16955508,193.31499999999994,1.0 +436,c1ccc(C2C[C@@H]3CCCN3C2)cc1,N12[C@H](C[C@](c3ccccc3)(O)C1)CCC2,0.1674272,0.167427197098732,13.666667,0.028031867,203.2849999999999,1.0 +436,c1cc([C@H]2C[C@H]3CCCN3C2)cs1,c1c([C@H]2C[C@@H]3N(C2)CCC3)csc1,0.26130214,0.2613021433353424,27.166666,0.06827881,193.31500000000003,1.0 +436,O=C(CC[C@@H](c1ccccc1)C1CCCCC1)N1CC[NH2+]CC1,C[C@H]1[C@@H]([C@H](c2ccccc2F)CCC(N2CC[NH2+]CC2)=O)CCCC1,0.10533608,0.10533607751131058,0.0,0.011095689,347.49800000000016,1.0 +436,c1ccc(N2CCCC2)cc1,c1c(N2[C@@H](C)CCC2)cc(C(=O)[O-])cc1,0.12004606,0.12004605680704117,3.8333333,0.014411056,204.249,1.0 +436,c1ccc([C@H]2C[C@H]3CCCCN3C2)cc1,N12[C@H](CC[C@H](O)C1)C[C@H](c1ccccc1)C2,0.17704536,0.17704536020755768,15.333333,0.03134506,217.31199999999998,1.0 +436,O=C(CN1CCOCC1)NC1CCCC1,C(NC1CCCC1)(=O)[C@H](C)N1CCOCC1,0.10533608,0.10533607751131058,0.0,0.011095689,226.31999999999994,1.0 +436,C1C[C@@H]2NCN2C1,C1C[C@@H]2N([C@@H](C)CC([O-])=O)CN2C1,0.13829508,0.13829508423805237,8.0,0.019125529,183.23099999999997,1.0 +436,c1cc([C@@H]2C[C@@H]3CCCN3C2)co1,C1CCN2[C@@H]1C[C@@H](c1ccoc1)C2,0.33954704,0.3395470380783081,35.5,0.115292184,177.24699999999996,1.0 +436,C(CN1C[C@H]2CCCN21)=C1CCCCC1,C([C@H]1[C@H](C)CN2N([C@H](O)C=C3CCCCC3)C[C@@H]12)([O-])=O,0.10533608,0.10533607751131058,0.0,0.011095689,279.35999999999996,1.0 +442,c1csc([C@@H]2C[C@@H]3CCCN3C2)c1,[C@H]1(c2cc(F)cs2)CN2[C@@H](CCC2)C1,0.4773587,0.47735869884490967,47.333332,0.22787131,211.30499999999995,1.0 +442,c1csc([C@@H]2C[C@@H]3CCCN3C2)c1,N12[C@H](C[C@@H](c3sccc3)C1)CCC2,0.619787,0.6197869777679443,58.166668,0.3841359,193.31499999999994,1.0 +442,c1ccc([C@@H]2C[C@H]3CCCCN3C2)cc1,[C@@H]1(c2ccccc2)C[C@@H]2N(CCCC2)C1,0.29525274,0.2952527403831482,31.0,0.087174185,201.3129999999999,1.0 +442,c1cc([C@@H]2C[C@@H]3CCCN3C2)cs1,C1CCN2[C@@H]1C[C@@H](c1ccsc1)C2,0.58666813,0.5866681337356567,55.666668,0.3441795,193.31499999999997,1.0 +442,c1ccc(C2CC[C@H]3CCCN3C2)cc1,c1cc([C@@]2(O)CC[C@H]3CCCN3C2)ccc1,0.33438864,0.3343886435031891,35.0,0.11181577,217.31199999999995,1.0 +442,c1ccc([C@H]2C[C@H]3CCCCN3C2)cc1,c1([C@@H]2CN3[C@H](CCCC3)C2)ccccc1,0.22452648,0.22452647984027863,22.5,0.05041214,201.31300000000002,1.0 +450,c1ccc(CC2=[NH+]CCN2)cc1,[C@H](c1ccccc1)(C)C1=[NH+]CCN1,0.10533608,0.10533607751131058,0.0,0.011095689,175.25499999999997,1.0 +450,O=S(=O)(Nc1ccccc1)c1ccccc1,c1(C([O-])=O)ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1,0.10533608,0.10533607751131058,0.0,0.011095689,324.76500000000004,1.0 +450,c1ccc(C2C[C@H]3CCCN3C2)cc1,c1ccccc1[C@]1(C(=O)[O-])C[C@@H]2N(CCC2)C1,0.13597146,0.13597145676612854,7.5,0.018488238,230.28699999999992,1.0 +450,c1ccc([C@H]2C[C@H]3CCN3C2)cc1,[C@@H]12N(CC1)C[C@@H](c1ccccc1)C2,0.2000467,0.20004670321941376,19.0,0.04001868,173.259,1.0 +450,c1ccc(C2CCC[C@H]3CCCCN23)cc1,C1C[C@H]2N(C(c3ccccc3)[C@@H](C(=O)[O-])CC2)CC1,0.10533608,0.10533607751131058,0.0,0.011095689,258.34099999999995,1.0 +450,c1ccc([C@H]2C[C@@H]3CCCN3C2)nc1,c1ccc([C@H]2C[C@H]3N(C2)CCC3)nc1,0.27417654,0.27417653799057007,28.666666,0.075172774,188.27399999999997,1.0 +450,c1ccc(C2CC[C@H]3CCCN3C2)cc1,c1cccc([C@@]2(O)CN3[C@H](CCC3)CC2)c1,0.18926856,0.189268559217453,17.333334,0.03582259,217.31199999999995,1.0 +450,C1CC2CCCN2C1,[C@H]12N(CCC1)CCC2,0.68647605,0.0,63.333332,0.4712494,111.188,1.0 +456,C1CCN2CCC[C@H]2C1,C1CN2[C@H](C(=O)[O-])CC[C@H]2C[C@H]1C(=O)[O-],0.14097464,0.14097464084625244,8.566667,0.019873848,211.21699999999998,1.0 +456,c1csc([C@H]2C[C@H]3CCCN3C2)c1,C1[C@H](c2cc(F)cs2)CN2CCC[C@H]12,0.40589058,0.4058905839920044,41.5,0.16474716,211.30499999999995,1.0 +456,c1cc([C@H]2C[C@H]3CCCCN3C2)cs1,C1CN2C[C@@H](c3ccsc3)C[C@H]2CC1,0.33885586,0.3388558626174927,35.433334,0.1148233,207.34199999999993,1.0 +456,C1CC2CCCN2C1,O=C([C@@H]([C@H]1N2CCC[C@@H]2CC1)C)[O-],0.18531549,0.0,16.7,0.03434183,182.24299999999997,1.0 +456,c1ccc([C@@H]2C[C@H]3CCN3C2)cc1,[C@@H]12C[C@@H](c3ccccc3)CN1CC2,0.2999368,0.29993680119514465,31.5,0.08996208,173.25899999999993,1.0 +456,c1cc2c(s1)CCCN1CCCN21,[O-]C(=O)[C@H]1CN2C[C@@H](O)CN2c2c(scc2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,253.303,1.0 +458,c1csc([C@H]2C[C@H]3CCCN3C2)c1,Clc1sc([C@@H]2CN3[C@@H](C2)CCC3)cc1,0.27272016,0.2727201581001282,28.5,0.074376285,227.75999999999996,1.0 +458,c1ccc([C@@H]2C[C@@H]3CCN3C2)cc1,c1ccc([C@@H]2C[C@@H]3CCN3C2)cc1F,0.1674272,0.167427197098732,13.666667,0.028031867,191.24899999999997,1.0 +459,c1cc([C@H]2C[C@H]3CCCN3C3CCN3C2)cs1,[C@H]1(c2cscc2)C[C@@H]2N(CCC2)C2CCN2C1,0.19675538,0.19675537943840027,18.5,0.038712677,248.3949999999999,1.0 +465,C(=C(c1cccs1)N1CCOCC1)c1ccccc1,c1c(/C(=C(/C(=O)[O-])c2ccccc2)N2CCOCC2)scc1Cl,0.10533608,0.10533607751131058,0.0,0.011095689,348.831,1.0 +465,c1ccc([C@@H]2C[C@@H]3CCCN3C2)nc1,c1([C@H]2CN3[C@H](C2)CCC3)ncccc1,0.44189966,0.4418996572494507,44.5,0.1952753,188.274,1.0 +465,c1csc([C@@H]2C[C@H]3CCN3C2)c1,[C@H]1(c2cccs2)CN2[C@@H](C1)CC2,0.37914106,0.37914106249809265,39.166668,0.14374796,179.28799999999998,1.0 +465,c1ccc([C@@H]2C[C@H]3CCCN3C2)cc1,c1cc([C@@H]2C[C@H]3CCCN3C2)c(F)cc1,0.37727535,0.37727534770965576,39.0,0.14233668,205.27599999999998,1.0 +465,c1csc([C@@H]2C[C@@H]3CCCCN3C2)c1,c1c([C@H]2CN3[C@@H](CCCC3)C2)scc1,0.26130214,0.2613021433353424,27.166666,0.06827881,207.34199999999998,1.0 +465,c1csc([C@H]2C[C@@H]3CCN3C2)c1,C1N2C[C@@H](c3sccc3)C[C@@H]2C1,0.37914106,0.37914106249809265,39.166668,0.14374796,179.28799999999998,1.0 +469,c1ccc([C@@H]2C[C@@H]3CCCN3C2)cc1,c1c(F)c([C@H]2CN3[C@@H](CCC3)C2)ccc1,0.25574747,0.2557474672794342,26.5,0.06540676,205.27599999999998,1.0 +469,c1ccc([C@H]2C[C@@H]3CCCCN3C2)cc1,C1C[C@@H]2N(CC1)C[C@@H](c1ccccc1)C2,0.20678107,0.2067810744047165,20.0,0.042758413,201.31300000000002,1.0 +469,c1csc([C@@H]2CC[C@@H]3CCCN3C2)c1,C1C[C@H]2N(C[C@@H]1c1sccc1)CCC2,0.3094832,0.30948320031166077,32.5,0.09577986,207.34199999999996,1.0 +469,c1cncc([C@@H]2C[C@@H]3CCCN3C2)c1,N12C[C@H](c3cccnc3)C[C@@H]1CCC2,0.25029463,0.25029462575912476,25.833334,0.062647395,188.27399999999994,1.0 +472,c1ccc([C@H]2C[C@@H]3CCN3C2)cc1,[C@H]12C[C@H](c3c(F)cccc3)CN1CC2,0.23326564,0.23326563835144043,23.666666,0.054412857,191.24899999999997,1.0 +472,c1ccc([C@H]2C[C@@H]3CCCCN3C2)cc1,c1([C@H]2C[C@@H]3CC[C@@H](O)CN3C2)ccccc1,0.26130214,0.2613021433353424,27.166666,0.06827881,217.312,1.0 +472,c1ccc([C@H]2C[C@@H]3CCCN3C2)cc1,C1[C@H](c2c(F)cccc2)CN2CCC[C@@H]12,0.21608113,0.21608112752437592,21.333334,0.046691056,205.27599999999993,1.0 +475,c1csc([C@@H]2C[C@H]3CCCCN3C2)c1,Fc1csc([C@@H]2C[C@@H]3N(CCCC3)C2)c1,0.24760611,0.24760611355304718,25.5,0.06130879,225.33199999999994,1.0 +475,c1ccc([C@H]2CC[C@H]3CCCCN32)cc1,C1[C@@H]2N(CCCC2)[C@@H](c2ccccc2)C1,0.16463901,0.16463901102542877,13.166667,0.027106006,201.31300000000002,1.0 +475,c1ccc(C[C@H]2CCCS2)cc1,S1CCC[C@@H]1[C@H](c1ccccc1F)C,0.10533608,0.10533607751131058,0.0,0.011095689,210.31699999999998,1.0 +476,c1ccc([C@H]2C[C@H]3CCC[NH+]3C2)cc1,c1ccccc1[C@H]1C[C@@H]2[NH+](CCC2)C1,0.10533608,0.10533607751131058,0.0,0.011095689,188.29399999999993,1.0 +479,c1ccc([C@@H]2C[C@H]3CCCN3C2)nc1,C1C[C@H]2N(C1)C[C@H](c1ncccc1)C2,0.3110974,0.3110974133014679,32.666668,0.096781604,188.274,1.0 +479,O=C(c1cccs1)N1CCCC1,C1[C@H](C(=O)[O-])CCN1C(=O)c1ccc(Cl)s1,0.10533608,0.10533607751131058,0.0,0.011095689,258.706,1.0 +479,c1ccc([C@H]2C[C@H]3CCCN3C2)cc1,C1C[C@@H]2C[C@H](c3c(F)cccc3)CN2C1,0.23839363,0.0,24.333334,0.056831524,205.27599999999998,1.0 +480,c1cc([C@@H]2C[C@H]3CCCCN3C2)cs1,c1sccc1[C@H]1CN2[C@H](CCCC2)C1,0.27858478,0.2785847783088684,29.166666,0.07760949,207.34199999999993,1.0 +481,c1cc(C2C[C@@H]3CCCN3C2)cs1,C1CN2[C@H](CC(c3cscc3)C2)C1,0.2516483,0.25164830684661865,26.0,0.06332687,193.31499999999997,1.0 +484,c1csc([C@@H]2C[C@@H]3CCN3C2)c1,c1ccsc1[C@H]1CN2[C@@H](CC2)C1,0.15653552,0.15653552114963531,11.666667,0.024503369,179.28799999999995,1.0 +484,c1csc([C@H]2C[C@@H]3CCCCN3C2)c1,N12CCCC[C@H]1C[C@H](c1cccs1)C2,0.2999368,0.29993680119514465,31.5,0.08996208,207.342,1.0 +484,c1csc(C2C[C@@H]3CCCN3C2)c1,c1c(C2C[C@@H]3CCCN3C2)scc1,0.23839363,0.238393634557724,24.333334,0.056831524,193.31500000000003,1.0 +488,c1cc([C@@H]2C[C@@H]3CCCCN3C2)cs1,C1CC[C@@H]2N(C[C@H](c3cscc3)C2)C1,0.28455395,0.2845539450645447,29.833334,0.08097095,207.34199999999996,1.0 +488,c1cncc([C@@H]2C[C@H]3CCCN3C2)c1,N12CCC[C@@H]1C[C@@H](c1cnccc1)C2,0.25300834,0.25300833582878113,26.166666,0.06401322,188.27399999999997,1.0 +488,c1ccc([C@H]2C[C@H]3CCCN3C2)nc1,C1[C@@H](c2ccccn2)C[C@H]2CCCN12,0.19566938,0.19566938281059265,18.333334,0.038286507,188.27399999999997,1.0 +488,c1cc([C@@H]2C[C@@H]3CCN3C2)cs1,C1N2C[C@H](c3ccsc3)C[C@@H]2C1,0.15049611,0.15049611032009125,10.5,0.022649078,179.28799999999998,1.0 +489,c1cc([C@H]2CC[C@H]3CCCN3C2)cs1,c1sccc1[C@@H]1CN2CCC[C@@H]2CC1,0.22330217,0.22330217063426971,22.333334,0.049863856,207.34199999999993,1.0 +491,c1cc([C@@H]2C[C@H]3CCCN3C2)c[nH]1,c1[nH]cc([C@H]2CN3CCC[C@@H]3C2)c1,0.20792337,0.20792336761951447,20.166666,0.043232124,176.26299999999998,1.0 +491,c1cc([C@H]2C[C@H]3CCN3C2)cs1,C1N2C[C@@H](c3cscc3)C[C@H]2C1,0.13829508,0.13829508423805237,8.0,0.019125529,179.28799999999998,1.0 +492,c1cc([C@H]2C[C@H]3CCCCN3C2)cs1,[C@H]12N(C[C@@H](c3ccsc3)C1)C[C@@H](O)CC2,0.45219475,0.4521947503089905,45.333332,0.20448008,223.34099999999995,1.0 +497,c1cc([C@H]2C[C@H]3CCCCN3C2)cs1,c1c([C@H]2C[C@H]3CC[C@@H](O)CN3C2)csc1,0.43985504,0.43985503911972046,44.333332,0.19347246,223.34099999999998,1.0 +497,c1ccc(N2C[C@H]3CCC[C@@H]32)cc1,[C@@H]12N(c3c(C(=O)[O-])cccc3)C[C@H]1CCC2,0.12849458,0.12849457561969757,5.8333335,0.016510855,216.25999999999993,1.0 +497,c1csc([C@@H]2C[C@H]3CCCN(C3)C2)c1,C1N2C[C@H](c3cccs3)C[C@H]1CCC2,0.3078756,0.3078756034374237,32.333332,0.09478739,207.34199999999993,1.0 +497,c1cc([C@@H]2C[C@H]3CCN3C2)cs1,C1C[C@@H]2C[C@@H](c3cscc3)CN12,0.27858478,0.2785847783088684,29.166666,0.07760949,179.28799999999998,1.0 +497,c1cncc([C@@H]2C[C@@H]3CCCCN3C2)c1,[C@@H]12CCCCN1C[C@H](c1cnccc1)C2,0.27563944,0.27563944458961487,28.833334,0.07597711,202.30100000000002,1.0 +499,c1ccc([C@@H]2C[C@H]3CCCCN3C2)cc1,[C@@H]1(c2ccccc2)C[C@H]2CC[C@@H](O)CN2C1,0.4480625,0.4480625092983246,45.0,0.20076,217.31199999999995,1.0 +499,c1cc([C@H]2C[C@H]3CCCCN3C2)co1,N12C[C@@H](c3cocc3)C[C@H]1CCCC2,0.23073842,0.23073841631412506,23.333334,0.053240217,191.27399999999994,1.0 +501,c1ccc(C2CC[C@@H]3CC23)cc1,[C@@H]12CC1[C@@](O)(c1ccccc1)CC2,0.10533608,0.10533607751131058,0.0,0.011095689,174.24299999999997,1.0 +501,c1ccc([C@@H]2C[C@H]3CCCCN3C2)cc1,c1cc([C@@H]2C[C@H]3CC[C@H](O)CN3C2)ccc1,0.1637194,0.16371940076351166,13.0,0.026804043,217.31199999999998,1.0 diff --git a/MBH/mbh_catalyst_run/plot_score_vs_calls.py b/MBH/mbh_catalyst_run/plot_score_vs_calls.py new file mode 100644 index 0000000..315df34 --- /dev/null +++ b/MBH/mbh_catalyst_run/plot_score_vs_calls.py @@ -0,0 +1,124 @@ +"""Plot MBH_catalyst_score vs oracle calls for the MBH catalyst discovery campaign. + +Publication-styled figure (consistent with Agentic-AI-for-Catalyst-Design): clean white +background, despined frame, light grid, and both PNG (raster) and SVG (vector) output. +""" +import os + +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd + +HERE = os.path.dirname(os.path.abspath(__file__)) +CSV_PATH = os.path.join(HERE, "oracle_history_MBH_17.csv") + +WINDOW = 25 # moving-average window (number of evaluations) + +# Shared publication styling so the figure matches the other campaign plots. +PUB_RCPARAMS = { + "font.family": "DejaVu Sans", + "font.size": 13, + "axes.linewidth": 1.2, + "axes.edgecolor": "#333333", + "xtick.direction": "out", + "ytick.direction": "out", + "xtick.major.size": 5, + "ytick.major.size": 5, + "savefig.facecolor": "white", +} + +SCORE_COLOR = "#1f77b4" +BEST_COLOR = "#c0392b" +REWARD_COLOR = "#2ca02c" + +df = pd.read_csv(CSV_PATH) +df = df.sort_values("oracle_calls").reset_index(drop=True) + +# A sequential evaluation index gives a smoother x-axis than oracle_calls, +# which is logged in batches (many molecules share the same call count). +df["eval_index"] = np.arange(1, len(df) + 1) + +score = df["MBH_catalyst_score_raw_values"] +reward = df["reward"] + +cumulative_max = score.cummax() +score_ma = score.rolling(window=WINDOW, min_periods=1).mean() +reward_ma = reward.rolling(window=WINDOW, min_periods=1).mean() + +plt.rcParams.update(PUB_RCPARAMS) +fig, ax1 = plt.subplots(figsize=(9, 6.2)) +ax1.set_facecolor("white") + +# Individual oracle evaluations as a faint scatter. +ax1.scatter( + df["eval_index"], score, + s=14, alpha=0.25, color=SCORE_COLOR, linewidth=0, zorder=2, + label="Individual oracle evaluations", +) +ax1.plot( + df["eval_index"], score_ma, + color=SCORE_COLOR, lw=2.4, zorder=4, + label=f"Moving average (n = {WINDOW})", +) +ax1.plot( + df["eval_index"], cumulative_max, + color=BEST_COLOR, lw=2.8, zorder=5, drawstyle="steps-post", + label="Cumulative maximum", +) + +# DABCO reference: the score the LLM oracle is calibrated to (DABCO = 50.0). +ax1.axhline(y=50.0, color="#555555", linestyle=":", linewidth=1.8, zorder=3, + label="DABCO reference") + +# Highlight the molecules that outperform the DABCO reference (score > 50). +over = df[score > 50.0] +ax1.scatter( + over["eval_index"], over["MBH_catalyst_score_raw_values"], + s=110, facecolors="none", edgecolors="#e08214", linewidths=2.0, zorder=6, + marker="o", +) + +ax1.set_xlabel("Oracle call (cumulative)", fontsize=14, fontweight="bold", labelpad=8) +ax1.set_ylabel("MBH catalyst score", fontsize=14, fontweight="bold", + color=SCORE_COLOR, labelpad=8) +ax1.tick_params(axis="y", labelcolor=SCORE_COLOR) +ax1.set_xlim(0, len(df) + 1) +ax1.set_ylim(-2, 100) +ax1.grid(True, axis="y", linestyle="-", linewidth=0.6, color="#e6e6e6", zorder=0) +ax1.set_axisbelow(True) +ax1.spines["top"].set_visible(False) + +# Aggregated reward on a secondary axis (0-1 scale). +ax2 = ax1.twinx() +ax2.plot( + df["eval_index"], reward_ma, + color=REWARD_COLOR, lw=2.0, ls="--", alpha=0.9, zorder=3, + label=f"Aggregated reward (moving average, n = {WINDOW})", +) +ax2.set_ylabel("Aggregated reward", fontsize=14, fontweight="bold", + color=REWARD_COLOR, labelpad=8) +ax2.tick_params(axis="y", labelcolor=REWARD_COLOR) +ax2.set_ylim(0, 1) +ax2.spines["top"].set_visible(False) + +# Combined legend. +lines1, labels1 = ax1.get_legend_handles_labels() +lines2, labels2 = ax2.get_legend_handles_labels() +ax1.legend( + lines1 + lines2, labels1 + labels2, + loc="upper left", fontsize=11, frameon=True, framealpha=0.95, + facecolor="white", edgecolor="#cccccc", borderpad=0.8, +) + +plt.tight_layout() + +out_png = os.path.join(HERE, "score_vs_calls.png") +out_svg = os.path.join(HERE, "score_vs_calls.svg") +fig.savefig(out_png, dpi=400, bbox_inches="tight") +fig.savefig(out_svg, bbox_inches="tight") +plt.close() + +print(f"Saved {out_png}") +print(f"Saved {out_svg}") +print(f"Total evaluations: {len(df)}") +print(f"Best MBH catalyst score: {score.max():.2f}") diff --git a/MBH/mbh_catalyst_run/repeated_hallucinated_smiles_history.json b/MBH/mbh_catalyst_run/repeated_hallucinated_smiles_history.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/MBH/mbh_catalyst_run/repeated_hallucinated_smiles_history.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/MBH/mbh_catalyst_run/repeated_sampled_smiles_history.json b/MBH/mbh_catalyst_run/repeated_sampled_smiles_history.json new file mode 100644 index 0000000..4f91f9c --- /dev/null +++ b/MBH/mbh_catalyst_run/repeated_sampled_smiles_history.json @@ -0,0 +1,854 @@ +{ + "C1CC([NH2+]Cc2cncn2C2CC2)CCN1C(C)=O": [ + 1, + 0.10533607751131058 + ], + "c1(Cl)ccc(F)c(NC(=O)C(N[C@H](Cn2c[nH+]cc2)C)=O)c1": [ + 1, + 0.10533607751131058 + ], + "n1cccc(-c2cccc(C([O-])=O)c2)c1": [ + 1, + 0.10533607751131058 + ], + "N12CCC[C@@H]1C[C@H](C([O-])=O)C2": [ + 1, + 0.17903010547161102 + ], + "[O-]C(=O)[C@@H]1CN2[C@H](CCC2)C1": [ + 1, + 0.17903010547161102 + ], + "O=S(c1ccc(C([O-])=O)cc1)([N-]c1cccnc1C)=O": [ + 1, + 0.10533607751131058 + ], + "C1[C@H](C([O-])=O)CN2CCC[C@@H]12": [ + 1, + 0.18204618990421295 + ], + "c1c(N2CCOCC2)cc(C(=O)[O-])cc1": [ + 1, + 0.11801961064338684 + ], + "C1[C@@H]2N(CCC2)C[C@H]1c1ccccc1": [ + 1, + 0.22823551297187805 + ], + "c1(N2C[C@@H](C)OCC2)ccccc1C(=O)[O-]": [ + 1, + 0.11869137734174728 + ], + "c1([C@]2(C(=O)[O-])C[C@@H]3CCCN3C2)ccccc1": [ + 1, + 0.17803514003753662 + ], + "N1(c2cccc(C([O-])=O)c2)CCOCC1": [ + 1, + 0.11801961064338684 + ], + "O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccnc2C)c1": [ + 1, + 0.10533607751131058 + ], + "c1(N2CCOCC2)cccc(C([O-])=O)c1": [ + 1, + 0.11801961064338684 + ], + "[O-]C(=O)c1ccc(S([N-]c2cccnc2C)(=O)=O)cc1": [ + 1, + 0.10533607751131058 + ], + "C1[C@H]2CCCN2C[C@H]1C([O-])=O": [ + 1, + 0.17903010547161102 + ], + "[C@@H]12C[C@@H](c3ccccc3)CN1CCC2": [ + 1, + 0.3535882830619812 + ], + "[C@@H]12CCCN1C[C@@H](C(=O)[O-])C2": [ + 1, + 0.18204618990421295 + ], + "[C@@H]12C[C@H](c3ccccc3)CN1CCC2": [ + 3, + 0.22823551297187805 + ], + "C1CCN2[C@@H]1C[C@H](C([O-])=O)[C@@H]2c1ccccc1": [ + 1, + 0.1935139000415802 + ], + "c1(Cn2c(C[NH2+]C)ccc2)cccnc1": [ + 1, + 0.10533607751131058 + ], + "[O-]C(=O)C1CN2CCC[C@H]2C1": [ + 1, + 0.1683664470911026 + ], + "[C@H]1([C@H](C([O-])=O)C)CN2[C@H](CCC2)C1": [ + 1, + 0.341279536485672 + ], + "N12CCC[C@@H]1C[C@@H](C(=O)[O-])C2": [ + 1, + 0.5468295812606812 + ], + "c1ccccc1[C@H]1C[C@@H]2N(C1)CCC2": [ + 1, + 0.22823551297187805 + ], + "C([C@@H]1CN2N(C1)C[C@H](O)C2)([O-])=O": [ + 1, + 0.3847748339176178 + ], + "c1ncccc1-c1cc(C([O-])=O)ccc1": [ + 1, + 0.10533607751131058 + ], + "C1N2C[C@H](c3sccc3)C[C@H]2CC1": [ + 1, + 0.3981301486492157 + ], + "[C@H]12N(CCC1)C[C@H](c1ccccc1)C2": [ + 1, + 0.3343886435031891 + ], + "C1[C@H](c2ccccc2)CN2CCC[C@H]12": [ + 1, + 0.22823551297187805 + ], + "c1ccc([C@H]2C[C@H]3N(CCC3)C2)cc1": [ + 1, + 0.3465159833431244 + ], + "[C@H]1(c2ccccc2)C[C@H]2CCCN2C1": [ + 2, + 0.0 + ], + "O=C([O-])[C@H]1CN2[C@H](C1)CCC2": [ + 1, + 0.2184644639492035 + ], + "[C@H]1(c2cccs2)CN2[C@H](CCC2)C1": [ + 1, + 0.3981301486492157 + ], + "N12C[C@@H](c3ccccc3)C[C@@H]1CCC2": [ + 1, + 0.3465159833431244 + ], + "c1([C@H]2C[C@H]3CCCN3C2)sccc1": [ + 1, + 0.3923708498477936 + ], + "[C@H]1(c2sccc2)CN2[C@H](CCC2)C1": [ + 1, + 0.3981301486492157 + ], + "C1[C@H](C([O-])=O)CN2[C@@H]1CCC2": [ + 1, + 0.17903010547161102 + ], + "C1[C@H](c2ccccc2)C[C@@H]2N1CCC2": [ + 2, + 0.0 + ], + "c1c([C@H]2CN3CCCC[C@@H]3C2)cccc1": [ + 1, + 0.2952527403831482 + ], + "C1CC[C@H]2C[C@@H](c3ccccc3)CN12": [ + 1, + 0.3343886435031891 + ], + "[C@@H]1(c2ccsc2)C[C@H]2CCCN2C1": [ + 1, + 0.41177067160606384 + ], + "c1ccc([C@@H]2CN3CCC[C@@H]3C2)s1": [ + 1, + 0.3923708498477936 + ], + "C1[C@@H]2CCCN2C[C@@H]1c1sc(Cl)cc1": [ + 1, + 0.3625727593898773 + ], + "c1cc([C@H]2CN3CCC[C@@H]3C2)ccc1": [ + 1, + 0.3535882830619812 + ], + "C1[C@@H](c2cscc2)C[C@H]2N1CCCC2": [ + 1, + 0.4058905839920044 + ], + "C1N2[C@H](CC1)C[C@@H](c1ccccc1)C2": [ + 1, + 0.3535882830619812 + ], + "c1csc([C@H]2CN3[C@H](CCC3)C2)c1": [ + 2, + 0.0 + ], + "[C@@H]1(c2ccccc2)CN2[C@H](CCC2)C1": [ + 2, + 0.0 + ], + "[C@@H]12N(C[C@@H](c3cccs3)C1)CCC2": [ + 1, + 0.6307470798492432 + ], + "c1ccccc1[C@@H]1CN2CCC[C@H]2C1": [ + 2, + 0.3465159833431244 + ], + "[C@H]1(c2ccsc2)C[C@@H]2N(CCC2)C1": [ + 1, + 0.2613021433353424 + ], + "c1([C@H]2CN3[C@@H](CCC3)C2)cccs1": [ + 1, + 0.6197869777679443 + ], + "[C@@H]1(c2ccccc2)C[C@@H]2CCCN2C1": [ + 1, + 0.3343886435031891 + ], + "c1c([C@@H]2C[C@H]3CCCN3C2)ccs1": [ + 1, + 0.41177067160606384 + ], + "c1([C@@H]2C[C@@H]3N(C2)CCC3)cccs1": [ + 1, + 0.3981301486492157 + ], + "[C@@H]1(c2cscc2)C[C@H]2N(CCC2)C1": [ + 1, + 0.5866681337356567 + ], + "C1CC[C@H]2C[C@H](c3ccccc3)CN12": [ + 1, + 0.3465159833431244 + ], + "c1ccc([C@H]2C[C@@H]3CCCN3C2)s1": [ + 1, + 0.6307470798492432 + ], + "c1c([C@@H]2C[C@H]3CCCN3C2)cccc1": [ + 1, + 0.3535882830619812 + ], + "C1C[C@@H]2C[C@@H](c3ccccc3)CN2CC1": [ + 1, + 0.2952527403831482 + ], + "[C@H]12CCCN1C[C@@H](c1sccc1)C2": [ + 1, + 0.3923708498477936 + ], + "s1ccc([C@H]2C[C@H]3CCCN3C2)c1": [ + 1, + 0.2613021433353424 + ], + "[C@H]12CCCN1C[C@H](c1cscc1)C2": [ + 2, + 0.41177067160606384 + ], + "C1[C@@H]2N(C[C@H](c3cccs3)C2)CC1": [ + 1, + 0.6197869777679443 + ], + "c1ccsc1[C@H]1C[C@H]2CCCN2C1": [ + 1, + 0.3923708498477936 + ], + "[C@@H]1(c2ccccc2)CN2CCC[C@H]2C1": [ + 1, + 0.3465159833431244 + ], + "C1N2[C@@H](C[C@H](c3ccccc3)C2)CC1": [ + 1, + 0.22823551297187805 + ], + "c1c([C@H]2CN3[C@H](CCC3)C2)scc1": [ + 1, + 0.3981301486492157 + ], + "C1N2C[C@@H](c3sccc3)C[C@@H]2CC1": [ + 1, + 0.6307470798492432 + ], + "C1CC[C@H]2N1C[C@@](c1ccccc1)(O)CC2": [ + 1, + 0.189268559217453 + ], + "s1cc([C@@H]2CN3[C@H](CCC3)C2)cc1": [ + 1, + 0.2613021433353424 + ], + "C1[C@@H](c2sc(Cl)cc2)CN2[C@@H]1CCC2": [ + 1, + 0.557876706123352 + ], + "C1[C@@H](c2sccc2)C[C@@H]2CCCN12": [ + 1, + 0.6307470798492432 + ], + "s1cccc1[C@@H]1C[C@H]2CCCN2C1": [ + 1, + 0.3981301486492157 + ], + "c1([C@H]2CN3[C@@H](C2)CCC3)ccccc1": [ + 1, + 0.3535882830619812 + ], + "C1N2C[C@@H](c3sccc3)C[C@H]2CC1": [ + 1, + 0.3923708498477936 + ], + "C1C[C@H]2C[C@@H](c3ccccc3)CN2C1": [ + 2, + 0.3343886435031891 + ], + "c1ccsc1[C@@H]1C[C@H]2N(CCC2)C1": [ + 1, + 0.6197869777679443 + ], + "c1([C@@H]2CN3[C@H](CCC3)C2)sccc1": [ + 1, + 0.3923708498477936 + ], + "C1CN2C[C@H](c3sccc3)C[C@H]2C1": [ + 1, + 0.3981301486492157 + ], + "[C@H]12N(C[C@H](c3ccccc3)C1)CCC2": [ + 2, + 0.0 + ], + "C1(c2ccccn2)CN2N(C1)CCC2": [ + 1, + 0.244942769408226 + ], + "[C@H]1(c2cc(F)cs2)C[C@H]2CCCN2C1": [ + 1, + 0.4058905839920044 + ], + "[C@@H]12N(C[C@@H](c3cscc3)C1)CCC2": [ + 1, + 0.5009161233901978 + ], + "[C@H]1(c2ccccc2)C[C@H]2N(CCC2)C1": [ + 1, + 0.3465159833431244 + ], + "c1cc([C@@H]2C[C@H]3N(CCC3)C2)ccc1": [ + 1, + 0.3343886435031891 + ], + "[C@H]12CCCN1C[C@@H](c1cccs1)C2": [ + 1, + 0.3923708498477936 + ], + "C1[C@@H](c2cscc2)CN2CCC[C@@H]12": [ + 1, + 0.5866681337356567 + ], + "c1([C@@H]2CN3CCC[C@H]3C2)ccccc1": [ + 2, + 0.0 + ], + "[C@@H]1(c2ccccc2)C[C@H]2CCCN2C1": [ + 1, + 0.3535882830619812 + ], + "c1c([C@@H]2C[C@H]3N(CCC3)C2)cccc1": [ + 1, + 0.3343886435031891 + ], + "C1N2C[C@@H](c3cscc3)C[C@@H]2CC1": [ + 1, + 0.5009161233901978 + ], + "[C@@H]12CCCN1C[C@@H](c1cccs1)C2": [ + 1, + 0.6307470798492432 + ], + "C1[C@@H](c2ccsc2)CN2CCC[C@H]12": [ + 1, + 0.41177067160606384 + ], + "[C@@H]1(c2cccs2)CN2[C@@H](CCC2)C1": [ + 1, + 0.6307470798492432 + ], + "c1scc([C@@H]2C[C@@H]3CCCN3C2)c1": [ + 1, + 0.5866681337356567 + ], + "s1c([C@H]2CN3[C@H](CCC3)C2)ccc1": [ + 1, + 0.3981301486492157 + ], + "C1C[C@H]2N(C[C@H](c3sc(Cl)cc3)C2)C1": [ + 1, + 0.557876706123352 + ], + "c1c([C@@H]2C[C@H]3N(CCC3)C2)scc1F": [ + 1, + 0.47735869884490967 + ], + "C1CN2[C@@H](C1)C[C@H](c1cscc1)C2": [ + 1, + 0.5009161233901978 + ], + "c1ccccc1[C@H]1C[C@H]2N(CCCC2)C1": [ + 1, + 0.2067810744047165 + ], + "N12CCC[C@H]1C[C@@H](c1ccccc1)C2": [ + 1, + 0.3343886435031891 + ], + "c1ccccc1[C@H]1C[C@H]2CCCCN2C1": [ + 1, + 0.22452647984027863 + ], + "c1c([C@@H]2CN3[C@@H](C2)CCC3)cccc1": [ + 1, + 0.22823551297187805 + ], + "s1cccc1[C@H]1C[C@@H]2N(CCC2)C1": [ + 1, + 0.3923708498477936 + ], + "c1c([C@H]2C[C@H]3N(C2)CCC3)cccc1": [ + 1, + 0.3465159833431244 + ], + "c1(Cl)ccc([C@H]2CN3[C@H](C2)CCC3)s1": [ + 1, + 0.3625727593898773 + ], + "[C@H]12N(CCC1)C[C@H](c1cscc1)C2": [ + 1, + 0.5866681337356567 + ], + "s1cccc1[C@H]1CN2[C@@H](CCC2)C1": [ + 1, + 0.6197869777679443 + ], + "C1CC[C@@H]2CC[C@@](O)(c3ccccc3)CN12": [ + 1, + 0.189268559217453 + ], + "C1N2CCC[C@@H]2C[C@H]1c1ccccc1": [ + 1, + 0.3535882830619812 + ], + "C1C[C@@H]2C[C@H](c3cscc3)CN2C1": [ + 1, + 0.2613021433353424 + ], + "c1ccc(F)c([C@H]2CN3[C@@H](C2)CCC3)c1": [ + 1, + 0.37727534770965576 + ], + "[C@H]12C[C@@H](c3cscc3)CN1CCC2": [ + 1, + 0.5866681337356567 + ], + "c1([C@H]2C[C@H]3CCCCN3C2)ccccc1": [ + 1, + 0.22452647984027863 + ], + "N12[C@H](CCC1)C[C@@H](c1ccccc1)C2": [ + 1, + 0.3535882830619812 + ], + "C1CC[C@@H]2C[C@@H](c3sccc3)CN12": [ + 1, + 0.0 + ], + "c1([C@H]2C[C@@H]3CCCN3C2)cccs1": [ + 1, + 0.6307470798492432 + ], + "c1cccc([C@H]2C[C@H]3N(C2)CCC3)c1": [ + 1, + 0.3465159833431244 + ], + "C1CN2[C@@H](C[C@H](c3cc(F)cs3)C2)C1": [ + 1, + 0.4058905839920044 + ], + "s1cccc1[C@H]1C[C@H]2CCCN2C1": [ + 1, + 0.0 + ], + "C1CN2[C@H](C[C@H](c3cscc3)C2)C1": [ + 1, + 0.5009161233901978 + ], + "s1ccc([C@@H]2C[C@@H]3N(CCC3)C2)c1": [ + 1, + 0.41177067160606384 + ], + "c1cscc1[C@H]1C[C@H]2CCCN2C1": [ + 1, + 0.2613021433353424 + ], + "c1sc([C@H]2C[C@H]3N(CCC3)C2)cc1": [ + 1, + 0.6307470798492432 + ], + "C1[C@@H]2N(C[C@H](c3ccccc3)C2)CC1": [ + 1, + 0.3343886435031891 + ], + "N12[C@H](C[C@@H](c3sccc3)C1)CCC2": [ + 1, + 0.6197869777679443 + ], + "c1ccc([C@H]2CN3CC[C@@H]3C2)cc1": [ + 1, + 0.29993680119514465 + ], + "C1CC[C@@H]2C[C@@H](c3cscc3)CN12": [ + 1, + 0.41177067160606384 + ], + "c1cc([C@H]2C[C@@H]3N(CCC3)C2)ccc1": [ + 1, + 0.0 + ], + "s1cccc1[C@@H]1CN2[C@@H](CCC2)C1": [ + 1, + 0.6307470798492432 + ], + "N12C[C@@](O)(c3ccccc3)CC[C@H]1CCC2": [ + 1, + 0.3343886435031891 + ], + "c1c([C@@H]2C[C@H]3N(CCC3)C2)csc1": [ + 1, + 0.5866681337356567 + ], + "C1N2C[C@H](c3cccs3)C[C@@H]2CC1": [ + 1, + 0.6197869777679443 + ], + "C1[C@H](c2ccccc2)C[C@H]2CCCN12": [ + 1, + 0.0 + ], + "c1sccc1[C@H]1CN2CCC[C@@H]2C1": [ + 1, + 0.41177067160606384 + ], + "C1C[C@H]2C[C@H](c3cscc3)CN2C1": [ + 1, + 0.5009161233901978 + ], + "c1cc([C@H]2CN3CCC[C@H]3C2)ccc1": [ + 1, + 0.3343886435031891 + ], + "N12C[C@@H](c3ccsc3)C[C@@H]1CCCC2": [ + 1, + 0.4058905839920044 + ], + "N12CCC[C@H]1C[C@H](c1sccc1)C2": [ + 1, + 0.6307470798492432 + ], + "N12[C@H](C[C@@H](c3cscc3)C1)CCC2": [ + 1, + 0.5866681337356567 + ], + "c1c([C@@H]2CN3[C@@H](CCC3)C2)cccc1": [ + 2, + 0.0 + ], + "c1([C@H]2CN3[C@H](CCCC3)C2)ccsc1": [ + 1, + 0.2785847783088684 + ], + "C1N2[C@H](C[C@H]1c1sccc1)CCC2": [ + 1, + 0.0 + ], + "C1CN2[C@@H](C[C@@H](c3ccccc3)C2)C1": [ + 1, + 0.0 + ], + "[C@@H]12N(CCCC1)C[C@H](c1ccsc1)C2": [ + 1, + 0.2785847783088684 + ], + "s1cccc1[C@H]1CN2CCC[C@H]2C1": [ + 1, + 0.0 + ], + "C1[C@@H]2N(CC1)C[C@@H](c1sccc1)C2": [ + 1, + 0.6307470798492432 + ], + "C1CCN2C[C@H](c3ccccn3)C[C@H]12": [ + 1, + 0.4418996572494507 + ], + "c1c([C@@H]2CN3[C@H](C2)CCC3)csc1": [ + 1, + 0.5009161233901978 + ], + "s1c([C@@H]2CN3CCC[C@@H]3C2)ccc1": [ + 1, + 0.0 + ], + "N12[C@H](C[C@@H](c3ccccc3)C1)CCC2": [ + 1, + 0.0 + ], + "C1CC[C@H]2C[C@H](c3ncccc3)CN12": [ + 1, + 0.27417653799057007 + ], + "C1[C@@H](c2ccsc2)CN2[C@@H]1CCC2": [ + 1, + 0.41177067160606384 + ], + "c1ccc([C@]2(O)CN3CCC[C@@H]3CC2)cc1": [ + 1, + 0.3343886435031891 + ], + "c1nc([C@@H]2C[C@H]3CCCN3C2)ccc1": [ + 1, + 0.3110974133014679 + ], + "C1[C@@H](c2ccccc2)C[C@@H]2N1CCC2": [ + 1, + 0.0 + ], + "c1([C@H]2C[C@H]3N(C2)CCC3)ccccc1": [ + 1, + 0.0 + ], + "s1cc([C@H]2CN3CCC[C@H]3C2)cc1": [ + 1, + 0.5866681337356567 + ], + "N12CCCC[C@@H]1C[C@@H](c1cscc1)C2": [ + 1, + 0.2785847783088684 + ], + "s1ccc([C@@H]2CN3CCC[C@H]3C2)c1": [ + 1, + 0.5009161233901978 + ], + "[C@@H]1(c2cscc2)CN2CCC[C@@H]2C1": [ + 1, + 0.2613021433353424 + ], + "C1[C@@H](c2ncccc2)C[C@H]2N1CCC2": [ + 1, + 0.27417653799057007 + ], + "N12[C@@H](C[C@@H](c3ccsc3)C1)CCC2": [ + 1, + 0.41177067160606384 + ], + "C1[C@H](c2cccs2)C[C@@H]2N1CCC2": [ + 1, + 0.0 + ], + "c1([C@@H]2CN3[C@H](CCC3)C2)cscc1": [ + 1, + 0.2613021433353424 + ], + "C1CCCN2[C@H]1C[C@@H](c1ccccc1)C2": [ + 1, + 0.2952527403831482 + ], + "c1cc([C@@H]2CN3CCC[C@H]3C2)ncc1": [ + 1, + 0.27417653799057007 + ], + "c1c([C@H]2C[C@@H]3N(CCCC3)C2)csc1": [ + 1, + 0.3388558626174927 + ], + "c1scc([C@H]2CN3[C@@H](CCC3)C2)c1": [ + 1, + 0.5866681337356567 + ], + "c1([C@@H]2CN3[C@@H](C2)CCC3)cccs1": [ + 1, + 0.0 + ], + "s1ccc([C@H]2CN3[C@H](C2)CCCC3)c1": [ + 1, + 0.2845539450645447 + ], + "c1cccc([C@@H]2C[C@@H]3N(C2)CCC3)c1": [ + 1, + 0.0 + ], + "C1CCCN2[C@H]1C[C@H](c1ccccc1)C2": [ + 1, + 0.22452647984027863 + ], + "[C@@H]12C[C@@H](c3cscc3)CN1CCC2": [ + 1, + 0.41177067160606384 + ], + "c1cscc1[C@@H]1CN2CCC[C@@H]2C1": [ + 1, + 0.2613021433353424 + ], + "C1N2CCC[C@H]2C[C@H]1c1cscc1": [ + 1, + 0.5866681337356567 + ], + "C1CC[C@H]2C[C@H](c3cscc3)CN12": [ + 2, + 0.5009161233901978 + ], + "C1CCC[C@@H]2N1C[C@H](c1ccsc1)C2": [ + 1, + 0.2845539450645447 + ], + "c1([C@H]2C[C@@H]3N(CCCC3)C2)cscc1": [ + 1, + 0.3388558626174927 + ], + "C1CN2[C@H](C[C@H](c3ccsc3)C2)C1": [ + 1, + 0.5009161233901978 + ], + "C1[C@@H]2CCCN2C[C@@H]1c1ccccc1": [ + 1, + 0.0 + ], + "c1sccc1[C@@H]1CN2CCC[C@@H]2C1": [ + 1, + 0.2613021433353424 + ], + "c1([C@@H]2C[C@H]3N(CCC3)C2)cscc1": [ + 1, + 0.5866681337356567 + ], + "C1[C@H]2CCCN2C[C@@H]1c1cscc1": [ + 1, + 0.0 + ], + "C1[C@H]2CCCN2C[C@@H]1c1ccccn1": [ + 1, + 0.3110974133014679 + ], + "c1([C@@H]2C[C@@H]3N(CCC3)C2)ncccc1": [ + 1, + 0.3110974133014679 + ], + "[C@@H]1(C([O-])=O)CN2N(C[C@@H](O)C2)C1": [ + 1, + 0.1367417871952057 + ], + "C1CN2[C@H](C[C@@H](c3cscc3)C2)C1": [ + 1, + 0.0 + ], + "c1c([C@H]2C[C@H]3N(CCCC3)C2)csc1": [ + 1, + 0.4058905839920044 + ], + "C1CN2[C@@H](C[C@@H](c3cscc3)C2)C1": [ + 1, + 0.0 + ], + "N12[C@H](CCC1)CC[C@](O)(c1ccccc1)C2": [ + 1, + 0.3343886435031891 + ], + "[C@@H]1(c2ccccn2)CN2[C@H](C1)CCC2": [ + 1, + 0.27417653799057007 + ], + "c1cc([C@@]2(O)CN3CCC[C@@H]3CC2)ccc1": [ + 1, + 0.189268559217453 + ], + "C1CCCN2[C@H]1C[C@H](c1ccsc1)C2": [ + 1, + 0.3388558626174927 + ], + "N12[C@H](C[C@H](c3ccsc3)C1)CCCC2": [ + 1, + 0.4058905839920044 + ], + "c1c([C@H]2CN3[C@H](C2)CCC3)ccs1": [ + 1, + 0.0 + ], + "[C@H]1(c2ccsc2)CN2CCC[C@@H]2C1": [ + 1, + 0.0 + ], + "C1CCC[C@H]2C[C@@H](c3ccsc3)CN12": [ + 1, + 0.2845539450645447 + ], + "s1ccc([C@H]2C[C@@H]3N(CCC3)C2)c1": [ + 1, + 0.2613021433353424 + ], + "c1ccccc1[C@H]1CN2[C@@H](C1)CCCC2": [ + 1, + 0.2952527403831482 + ], + "N12CCC[C@H]1CC[C@@](O)(c1ccccc1)C2": [ + 1, + 0.39620453119277954 + ], + "c1cnc([C@@H]2C[C@@H]3N(CCC3)C2)cc1": [ + 1, + 0.3110974133014679 + ], + "C1N2CCCC[C@@H]2C[C@@H]1c1ccsc1": [ + 1, + 0.3388558626174927 + ], + "C1N2C[C@@H](c3ccsc3)C[C@@H]2CC1": [ + 1, + 0.5009161233901978 + ], + "c1cc([C@@H]2C[C@H]3N(C2)CCCC3)cnc1": [ + 1, + 0.27563944458961487 + ], + "C1[C@H](c2ccccc2)C[C@@H]2N1C[C@H](O)CC2": [ + 1, + 0.4480625092983246 + ], + "[C@@H]12N(CC1)C[C@H](c1ccsc1)C2": [ + 1, + 0.2785847783088684 + ], + "c1nc([C@H]2C[C@H]3N(CCC3)C2)ccc1": [ + 1, + 0.27417653799057007 + ], + "C1[C@@H]2N(C[C@H](c3cscc3)C2)CCC1": [ + 1, + 0.2845539450645447 + ], + "[C@@H]1(C(=O)[O-])CN2C[C@H](O)CN2C1": [ + 1, + 0.1367417871952057 + ], + "N12[C@H](C[C@H](c3cscc3)C1)CCCC2": [ + 1, + 0.4058905839920044 + ] +} \ No newline at end of file diff --git a/MBH/mbh_catalyst_run/score_vs_calls.png b/MBH/mbh_catalyst_run/score_vs_calls.png new file mode 100644 index 0000000..f824577 Binary files /dev/null and b/MBH/mbh_catalyst_run/score_vs_calls.png differ diff --git a/MBH/mbh_catalyst_run/score_vs_calls.svg b/MBH/mbh_catalyst_run/score_vs_calls.svg new file mode 100644 index 0000000..6c92947 --- /dev/null +++ b/MBH/mbh_catalyst_run/score_vs_calls.svg @@ -0,0 +1,2948 @@ + + + + + + + + 2026-06-15T13:40:51.549609 + image/svg+xml + + + Matplotlib v3.10.9, https://matplotlib.org/ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/README.md b/README.md index 018ef47..5d2d9f6 100644 --- a/README.md +++ b/README.md @@ -7,6 +7,64 @@ In the **experimental_reproduction** sub-folder, prepared files and checkpoint models are provided to reproduce the experiments. There is also a `Jupyter` notebook to construct your own configuration files to run `Saturn`. +--- + +## Adaptation: *De Novo* Discovery of Morita–Baylis–Hillman (MBH) Catalysts + +This fork adapts `Saturn` to a chemistry-specific design campaign: the **generative discovery of +new tertiary-amine catalysts for the Morita–Baylis–Hillman (MBH) reaction** (methyl acrylate + +*p*-nitrobenzaldehyde in methanol). Instead of optimising toward a numerical property predictor, +the generative agent is steered by an **LLM-based oracle** that scores each proposed molecule for +its expected catalytic performance. + +### What was added + +* **A new oracle component — `MBH_catalyst_score`** + ([`oracles/similarity/MBH_catalyst_score.py`](oracles/similarity/MBH_catalyst_score.py)), + registered in [`oracles/utils.py`](oracles/utils.py). It: + * Applies **hard structural filters** to prevent reward hacking before any scoring + (`is_valid_mbh_catalyst`): the molecule must contain a tertiary amine + (`[NX3;H0;+0]`), must not contain N–H or positively charged nitrogen, must have + MW ≤ 250, and ≤ 3 rotatable bonds (compact, rigid scaffolds). + * Sends the surviving molecules to **Google Gemini** (`google-generativeai` SDK) using a + heavily contextualised prompt that encodes the MBH mechanism, catalyst requirements + (nucleophilicity, low steric hindrance, leaving-group ability), methanol solvent effects, + entropic/realism penalties, and a **DABCO = 50.0 calibration anchor**. + * **Batches** molecules (`batch_size`) and averages **multiple independent LLM calls per batch** + (`num_calls`) to reduce scoring variance, returning a continuous score in `[0, 100]`. + +* **A campaign configuration** — [`MBH/MBH_trial.json`](MBH/MBH_trial.json) — a + `goal_directed_generation` run combining `MBH_catalyst_score` with a `mw` component + (double-sigmoid, target ~50–400) under a 1500-evaluation oracle budget, using the + `mamba` architecture and a ZINC-250k prior. + +* **A completed run** — [`MBH/mbh_catalyst_run/`](MBH/mbh_catalyst_run/) — containing the model + checkpoints, logs, and the oracle history (`oracle_history_MBH_17.csv`). + +* **A publication-quality plotting script** — + [`MBH/mbh_catalyst_run/plot_score_vs_calls.py`](MBH/mbh_catalyst_run/plot_score_vs_calls.py) — + which plots the MBH catalyst score against cumulative oracle calls (individual evaluations, + moving average, cumulative maximum) with the aggregated reward on a secondary axis, exporting + both `.png` and `.svg`. + +### Running the MBH campaign + +1. Edit [`MBH/MBH_trial.json`](MBH/MBH_trial.json) and set your Gemini `api_key`, `model_name`, + and the logging/checkpoint paths. +2. Launch the campaign from the repository root: + + $ python saturn.py MBH/MBH_trial.json + +3. Generate the score-vs-calls figure (requires `pandas` + `matplotlib`): + + $ python MBH/mbh_catalyst_run/plot_score_vs_calls.py + +> **Note:** `MBH_catalyst_score` requires the `google-generativeai` package and a valid API key. +> Do **not** commit real API keys — supply them via the config file locally or an environment +> variable and keep them out of version control. + +--- + Git Hash Code Versions ---------------------- * [Saturn Pre-print](https://arxiv.org/abs/2405.17066): fee0179 diff --git a/experimental_reproduction/part_1/best_agent.ckpt b/experimental_reproduction/part_1/best_agent.ckpt new file mode 100644 index 0000000..4ae18de Binary files /dev/null and b/experimental_reproduction/part_1/best_agent.ckpt differ diff --git a/experimental_reproduction/part_1/part-1-mamba-config.json b/experimental_reproduction/part_1/example-output-files/part-1-mamba-config.json similarity index 86% rename from experimental_reproduction/part_1/part-1-mamba-config.json rename to experimental_reproduction/part_1/example-output-files/part-1-mamba-config.json index f4a5d51..b0aee66 100644 --- a/experimental_reproduction/part_1/part-1-mamba-config.json +++ b/experimental_reproduction/part_1/example-output-files/part-1-mamba-config.json @@ -1,8 +1,8 @@ { "logging": { "logging_frequency": 10000, - "logging_path": "/experimental_reproduction/part_1/log.log", - "model_checkpoints_dir": "/experimental_reproduction/part_1" + "logging_path": "/home/miquelaperez/saturn/experimental_reproduction/part_1/log.log", + "model_checkpoints_dir": "/home/miquelaperez/saturn/experimental_reproduction/part_1" }, "oracle": { "budget": 1000, @@ -56,8 +56,8 @@ }, "goal_directed_generation": { "reinforcement_learning": { - "prior": "/experimental_reproduction/checkpoint_models/chembl-33-mamba-epoch-18.prior", - "agent": "/experimental_reproduction/checkpoint_models/chembl-33-mamba-epoch-18.prior", + "prior": "/home/miquelaperez/saturn/experimental_reproduction/checkpoint_models/chembl-33-mamba-epoch-18.prior", + "agent": "/home/miquelaperez/saturn/experimental_reproduction/checkpoint_models/chembl-33-mamba-epoch-18.prior", "batch_size": 16, "learning_rate": 0.0001, "sigma": 128.0, @@ -109,4 +109,4 @@ "model_architecture": "mamba", "device": "cuda", "seed": 0 -} +} \ No newline at end of file diff --git a/experimental_reproduction/part_1/final_mamba_agent.ckpt b/experimental_reproduction/part_1/final_mamba_agent.ckpt new file mode 100644 index 0000000..63bd621 Binary files /dev/null and b/experimental_reproduction/part_1/final_mamba_agent.ckpt differ diff --git a/experimental_reproduction/part_1/log.log b/experimental_reproduction/part_1/log.log new file mode 100644 index 0000000..4d40e1d --- /dev/null +++ b/experimental_reproduction/part_1/log.log @@ -0,0 +1,98 @@ +2026-05-07 17:41:10,242 - INFO - Starting RL generative experiment with oracle budget: 1000 +2026-05-07 17:41:13,103 - INFO - Oracle calls: 0/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:15,727 - INFO - Oracle calls: 14/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:16,384 - INFO - Oracle calls: 29/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:17,186 - INFO - Oracle calls: 44/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:17,897 - INFO - Oracle calls: 60/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:18,601 - INFO - Oracle calls: 72/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:19,506 - INFO - Oracle calls: 86/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:20,446 - INFO - Oracle calls: 100/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:21,501 - INFO - Oracle calls: 113/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:22,578 - INFO - Oracle calls: 127/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:23,619 - INFO - Oracle calls: 140/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:24,662 - INFO - Oracle calls: 152/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:25,764 - INFO - Oracle calls: 164/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:26,820 - INFO - Oracle calls: 176/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:27,877 - INFO - Oracle calls: 188/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:28,961 - INFO - Oracle calls: 199/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:30,028 - INFO - Oracle calls: 212/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:31,094 - INFO - Oracle calls: 223/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:32,151 - INFO - Oracle calls: 233/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:33,166 - INFO - Oracle calls: 245/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:34,234 - INFO - Oracle calls: 256/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:35,328 - INFO - Oracle calls: 267/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:36,436 - INFO - Oracle calls: 279/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:37,497 - INFO - Oracle calls: 288/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:38,635 - INFO - Oracle calls: 295/1000 (Batch Validity: 81.25%, 13 / 16) +2026-05-07 17:41:39,716 - INFO - Oracle calls: 303/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:40,782 - INFO - Oracle calls: 317/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:41,820 - INFO - Oracle calls: 327/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:42,912 - INFO - Oracle calls: 338/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:43,987 - INFO - Oracle calls: 350/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:45,067 - INFO - Oracle calls: 359/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:46,119 - INFO - Oracle calls: 371/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:47,209 - INFO - Oracle calls: 377/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:48,286 - INFO - Oracle calls: 385/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:49,366 - INFO - Oracle calls: 395/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:50,472 - INFO - Oracle calls: 406/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:41:51,588 - INFO - Oracle calls: 416/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:52,653 - INFO - Oracle calls: 423/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:53,715 - INFO - Oracle calls: 429/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:54,700 - INFO - Oracle calls: 439/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:55,768 - INFO - Oracle calls: 451/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:56,772 - INFO - Oracle calls: 460/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:57,755 - INFO - Oracle calls: 468/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:41:58,802 - INFO - Oracle calls: 475/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:41:59,852 - INFO - Oracle calls: 485/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:00,944 - INFO - Oracle calls: 491/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:02,042 - INFO - Oracle calls: 498/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:03,072 - INFO - Oracle calls: 508/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:04,170 - INFO - Oracle calls: 520/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:05,215 - INFO - Oracle calls: 531/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:06,290 - INFO - Oracle calls: 542/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:07,344 - INFO - Oracle calls: 554/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:08,417 - INFO - Oracle calls: 567/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:09,528 - INFO - Oracle calls: 574/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:10,566 - INFO - Oracle calls: 590/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:11,676 - INFO - Oracle calls: 603/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:12,751 - INFO - Oracle calls: 613/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:13,826 - INFO - Oracle calls: 624/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:14,904 - INFO - Oracle calls: 634/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:16,022 - INFO - Oracle calls: 639/1000 (Batch Validity: 81.25%, 13 / 16) +2026-05-07 17:42:17,092 - INFO - Oracle calls: 648/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:18,174 - INFO - Oracle calls: 659/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:19,140 - INFO - Oracle calls: 669/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:20,210 - INFO - Oracle calls: 679/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:21,316 - INFO - Oracle calls: 692/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:22,416 - INFO - Oracle calls: 702/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:23,524 - INFO - Oracle calls: 712/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:24,518 - INFO - Oracle calls: 717/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:25,588 - INFO - Oracle calls: 726/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:26,666 - INFO - Oracle calls: 733/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:27,662 - INFO - Oracle calls: 740/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:28,736 - INFO - Oracle calls: 750/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:29,818 - INFO - Oracle calls: 759/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:30,902 - INFO - Oracle calls: 769/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:31,978 - INFO - Oracle calls: 778/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:33,079 - INFO - Oracle calls: 785/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:34,176 - INFO - Oracle calls: 798/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:35,284 - INFO - Oracle calls: 809/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:36,347 - INFO - Oracle calls: 817/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:37,453 - INFO - Oracle calls: 828/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:38,571 - INFO - Oracle calls: 837/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:39,681 - INFO - Oracle calls: 845/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:40,773 - INFO - Oracle calls: 857/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:41,809 - INFO - Oracle calls: 872/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:42,936 - INFO - Oracle calls: 884/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:44,051 - INFO - Oracle calls: 896/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:45,189 - INFO - Oracle calls: 908/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:46,306 - INFO - Oracle calls: 922/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:47,413 - INFO - Oracle calls: 935/1000 (Batch Validity: 87.5%, 14 / 16) +2026-05-07 17:42:48,518 - INFO - Oracle calls: 945/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:49,626 - INFO - Oracle calls: 958/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:50,735 - INFO - Oracle calls: 969/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:51,782 - INFO - Oracle calls: 981/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:52,897 - INFO - Oracle calls: 988/1000 (Batch Validity: 93.75%, 15 / 16) +2026-05-07 17:42:54,027 - INFO - Oracle calls: 998/1000 (Batch Validity: 100.0%, 16 / 16) +2026-05-07 17:42:54,848 - INFO - Budget reached - final oracle calls: 1005/1000 +2026-05-07 17:42:54,854 - INFO - Total wall time: 104.61122290976346 seconds. diff --git a/experimental_reproduction/part_1/oracle_history.csv b/experimental_reproduction/part_1/oracle_history.csv new file mode 100644 index 0000000..568e20d --- /dev/null +++ b/experimental_reproduction/part_1/oracle_history.csv @@ -0,0 +1,1006 @@ +oracle_calls,scaffold,smiles,reward,penalized_reward,tpsa_raw_values,tpsa_reward,mw_raw_values,mw_reward,num_rings_raw_values,num_rings_reward +14,c1ccoc1,C(/C(=C/CCc1ccc(C)o1)C)(=O)NCC#C,0.0,0.0,42.24,0.10542114,231.29499999999996,1.0,1,0.0 +14,O=C(NCc1ccccc1)c1ccccc1Nc1ccncn1,c1cccc(Nc2nc(N)nc(C)c2)c1C(=O)NCc1cc(F)ccc1F,0.00033444274,0.0003344427386764437,92.93,0.18216527,369.37500000000006,2.053524e-10,3,1.0 +14,O=C(Nc1ccc2ncccc2c1)c1ccccc1,c1nc2ccc(NC(c3ccc(F)cc3)=O)cc2c(NCCN(C)C)c1,0.1939044,0.19390439987182617,57.260000000000005,0.12458113,352.4130000000001,0.05852086,3,1.0 +14,c1cncc(-c2ccc(-c3ccc4[nH]c(-c5ccncc5)cc4c3)cc2)c1,c1c(-c2ccc(-c3cnc(N)c(C#N)c3)cc2)c(C)cc2[nH]c(-c3c(F)cncc3)cc12,0.0,0.0,91.38,0.17928292,419.4630000000001,0.0,5,1.0 +14,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,C(c1ccc2c(c1)OCC(=O)N2)(=O)Nc1c(C)cccc1,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,282.29900000000004,1.0,3,1.0 +14,c1ccc(-n2cc(CN3CCN(C4CCCCC4)CC3)c3ccccc32)cc1,C1CCCC(N2CCN(Cc3cn(-c4cccc(C#N)c4)c4ccccc34)CC2)C1,0.0,0.0,35.2,0.097368725,398.5540000000002,0.0,5,1.0 +14,c1ccc(CN2CCC(Cc3cccc(-c4ccccc4)c3)C2)cc1,C(C(C)C)c1ccc([C@@H](C(=O)NO)N2CC(Cc3cccc(-c4ccccc4)c3)CC2)cc1,0.0,0.0,52.57,0.118297756,442.6030000000001,0.0,4,1.0 +14,O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2ccn[nH]2)n1-c1ccccc1,C(Sc1nnc(-c2cc(C)nn2C)n1-c1ccccc1C)CCN1C(=O)c2ccccc2C1=O,0.0,0.0,85.91,0.16939598,472.5740000000003,0.0,5,1.0 +14,c1ccc(CN2CCNCC2)cc1,COc1cccc(CN2CC(CCO)N(CC=C(C)C)CC2)c1,0.46133924,0.46133923530578613,35.940000000000005,0.098188624,318.46100000000007,1.0,2,1.0 +14,c1ccccc1,C(C)(C)[C@@H](C(=O)NCC#N)NC(=O)Nc1ccccc1,0.0,0.0,94.02000000000001,0.18421368,274.324,1.0,1,0.0 +14,c1ccc2c(c1)OCc1[nH]ncc1-2,C(CCNCc1c2c(n(C)n1)COc1c-2cccc1)OCCOC,0.49995357,0.49995356798171997,57.540000000000006,0.12496517,331.41600000000017,1.0,3,1.0 +14,c1ccc(-c2nccn2-c2ccccn2)nc1,FC(F)(F)[C@@H](COc1cnc(-n2c(OCCOC)c(Br)nc2-c2nc(C)ccc2)cc1)O,0.0,0.0,91.52000000000001,0.1795418,517.3020000000001,0.0,3,1.0 +14,C1CCC2(C1)CCCO2,[C@@H]1(C)C2(OCCC2)CC[C@H]1O,0.4501465,0.45014649629592896,29.46,0.09121402,156.22500000000002,1.0,2,1.0 +14,c1ccc(-c2ccc(N3CCNCC3Cn3cncn3)nc2)cc1,C1N(c2ncc(-c3cc(OCCOC)ccc3Cl)cc2)C(Cn2ncnc2)CN(C(OC(C)(C)C)=O)C1,0.0,0.0,94.84,0.18576641,529.0410000000002,0.0,4,1.0 +29,O=C(c1ccccc1)N1Cc2cnn(-c3ccccc3)c2-c2sccc21,Cc1c2c(sc1)-c1n(-c3ccccc3)nc(C(NCCNCCO)=O)c1[C@@H](C)N2C(=O)c1ccc(Cl)c(Cl)c1,0.0,0.0,99.49000000000001,0.19476268,584.5290000000003,0.0,5,1.0 +29,O=C1NCC[C@H]1C(=O)Nc1ccccc1,O=C1NC[C@H](C)[C@H]1C(Nc1ccc(Cl)cc1)=O,0.5011632,0.5011631846427917,58.2,0.12587442,252.701,1.0,2,1.0 +29,c1ccccc1,N#CCCN(CCCl)Cc1ccccc1Cl,0.0,0.0,27.03,0.088715486,257.164,1.0,1,0.0 +29,c1cc(-n2cnnn2)ccc1-c1ccc2c(c1)OCO2,O(C)c1cc(-n2nnnc2)ccc1-c1ccc2c(c1)OC(C)(C)O2,0.5254835,0.5254834890365601,71.29,0.14510329,324.34000000000015,1.0,4,1.0 +29,c1ccccc1,CC(Oc1cc(C(N)=O)ccc1)C,0.0,0.0,52.32,0.117970645,179.219,1.0,1,0.0 +29,c1nc(N2CCCCC2)c2[nH]nc(-c3ccc4occc4c3)c2n1,CC(C)c1nc2c(-c3ccc4c(c(C)co4)c3)nn(C)c2c(N2CCC(C)CC2)n1,0.0,0.0,59.980000000000004,0.12835489,403.53000000000026,0.0,5,1.0 +29,c1ncc2c(n1)OCC2,C1Oc2ncnc(N)c2C1,0.50636864,0.5063686370849609,61.03,0.12983756,137.142,1.0,2,1.0 +29,O=S(=O)(NCC1CCCO1)C1CC1,C1CC(CNS(C2CC2)(=O)=O)OC1,0.49604297,0.49604296684265137,55.400000000000006,0.12205565,205.27899999999994,1.0,2,1.0 +29,C1CCNCC1,N1(CCOCCOCCOCCOC)CCCCC1COC,0.0,0.0,49.39,0.11419503,319.44200000000006,1.0,1,0.0 +29,c1ccc2c(c1)CCCO2,O=C(c1cc(F)cc2c1OCCC2C)NCCCOCCOC,0.498581,0.4985809922218323,56.790000000000006,0.12393877,325.3800000000001,1.0,2,1.0 +29,O=C(Nc1cccc2ccccc12)C1COc2ccccc2O1,C(C1Oc2ccccc2OC1)(Nc1cccc2c1cccc2)=O,0.4818715,0.48187148571014404,47.56,0.11189063,305.33299999999997,1.0,4,1.0 +29,C1CCNC1,C1CN(CC=C(C)C)C(CCO)C1C/C=C/C(C)OCCOC,0.0,0.0,41.93000000000001,0.10505453,325.4930000000001,1.0,1,0.0 +29,O=C(c1ccccc1)N1CCCC(N2CCN(Cc3ccccc3)CC2)C1,C1N(C(c2ccccc2)=O)CC(N2CCN(Cc3ccc(C)cc3)CC2)CC1,1.1504015e-05,1.1504014764796011e-05,26.790000000000006,0.0884721,377.53200000000015,1.7208457e-14,4,1.0 +29,c1cn[nH]c1,COCCCNCc1n(C)ncc1,0.0,0.0,39.08,0.101736434,183.25500000000002,1.0,1,0.0 +29,c1ccc(CNc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1,c1(Nc2ccc(OC)cc2)nc(NCc2ccc(NC(C)=O)cc2)nc(NCc2ccccc2)n1,0.0,0.0,113.09,0.22295204,469.5490000000002,0.0,4,1.0 +44,c1nc(CNCc2ccc(-c3ccc4[nH]nnc4c3)cc2)c[nH]1,n1c2cc(-c3ccc(CNCc4c[nH]cn4)cc3)ccc2n(CCNCCO)n1,0.0,0.0,103.68,0.20314856,391.4790000000002,0.0,4,1.0 +44,O=C1NCCC12CCC2,CC1(C)C2(C(=O)NC1)CCC2,0.44953024,0.4495302438735962,29.1,0.090839915,153.22499999999997,1.0,2,1.0 +44,O=C(Cc1ccccc1)Nc1ccc2c(c1)NC(=O)CO2,C(c1ccc(OC)cc1)C(=O)Nc1cc2c(cc1)OCC(=O)N2,0.5356295,0.5356295108795166,76.66,0.15367155,312.32500000000005,1.0,3,1.0 +44,O=C1NCCc2c1[nH]c1ccccc21,c12ccccc1c1c([nH]2)C(=O)NCC1,0.47710267,0.477102667093277,44.89,0.108601436,186.21399999999997,1.0,3,1.0 +44,O=S(=O)(NCC1CC1)c1ccccc1,C1([C@H](NS(c2ccc(F)cc2)(=O)=O)CO)CC1,0.5163271,0.5163270831108093,66.4,0.13764952,259.30199999999996,1.0,2,1.0 +44,O=C1COc2cc(Oc3ccccn3)ccc2N1,c1(Oc2cc3c(cc2)NC(=O)CO3)ncc(C(F)(F)F)cc1,0.5052993,0.5052993297576904,60.45,0.12901677,310.23099999999994,1.0,3,1.0 +44,c1ccc(C(c2ccccc2)N2CCN(Cc3cnc4ccccn34)CC2)cc1,n12c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(COC)nc1c(C)ccc2,0.0,0.0,33.010000000000005,0.09497795,440.59100000000035,0.0,5,1.0 +44,C1CCC2(C1)CCCO2,C1(C)C2(OCCC2)CCC1,0.41645253,0.4164525270462036,9.23,0.07222649,140.226,1.0,2,1.0 +44,O=C1CCC2(CCCNC2)N1,C1N(CC=C(C)C)CCCC12CCC(=O)N2,0.45509773,0.4550977349281311,32.34,0.094257094,222.33199999999997,1.0,2,1.0 +44,c1ccc2c(c1)CCC2,c12c(cc(OC)cc1)CCC2NC,0.43625742,0.43625742197036743,21.259999999999998,0.08302874,177.24699999999999,1.0,2,1.0 +44,c1ccc(CN2CCNc3ccccc3O2)cc1,COc1c(CN2CC(CCO)Nc3c(cccc3)O2)cccc1,0.4934216,0.49342161417007446,53.96000000000001,0.12013083,314.38500000000005,1.0,3,1.0 +44,c1ccc(OC2CN(c3ccc4ccccc4n3)C2)cc1,COc1c(OC2CN(c3ccc4ccccc4n3)C2)cccc1,0.4589919,0.4589918851852417,34.59,0.09669746,306.365,1.0,4,1.0 +44,c1ccc2c(c1)oc1cnncc12,N(CCCNCc1c2c(c(C)nn1)Oc1c-2cccc1)C,0.50997275,0.5099727511405945,62.980000000000004,0.13262974,284.363,1.0,3,1.0 +44,O=C(Nc1ccccc1)C1COc2ccccc2C1=O,O=C1c2c(cccc2)OCC1C(=O)Nc1c(OC)cccc1,0.5130332,0.5130332112312317,64.63000000000001,0.13503192,297.30999999999995,1.0,3,1.0 +44,c1cc2n(n1)CCC2,n1n2c(cc1)[C@@H](O)[C@@H](O)C2,0.50130993,0.5013099312782288,58.28,0.12598501,140.14199999999997,1.0,2,1.0 +60,C1CCNCC1,COCCNS(CC1CN(C)CCC1)(=O)=O,0.0,0.0,58.64,0.12648372,250.36399999999995,1.0,1,0.0 +60,c1nc(NC2CC2)c2ncn(C3CCC3)c2n1,[C@H]1(O)[C@H](O)[C@](CO)(O)[C@@H]1n1cnc2c1ncnc2NC1CC1,0.65273136,0.6527313590049744,136.54999999999998,0.27810153,307.31000000000006,1.0,4,1.0 +60,C1CCC(N2CCNCC2)CC1,C1CCCC(N2CCN(CC=C(C)C)C(CCO)C2)C1,0.445454,0.4454540014266968,26.71,0.0883911,280.4560000000001,1.0,2,1.0 +60,c1ccc2c(c1)CCCO2,c1c(F)cc2c(c1C(NCCCC[C@@H](C)O)=O)OCCC2C,0.50182366,0.5018236637115479,58.56,0.12637275,309.38100000000003,1.0,2,1.0 +60,O=C1COc2ccccc2N1,C(C)CCNC(c1cc2c(cc1)NC(=O)CO2)=O,0.5182489,0.5182489156723022,67.43,0.13919231,248.28199999999995,1.0,2,1.0 +60,O=C(NCc1ccccc1)C1COc2ccccc2C1=O,c1ccc2c(c1)OCC(C(=O)NCc1c(Cl)cccc1)C2=O,0.49604297,0.49604296684265137,55.4,0.12205565,315.75600000000003,1.0,3,1.0 +60,c1ccccc1,C(COc1ccc(OC)cc1)COCCONC(C)=O,0.0,0.0,66.02000000000001,0.13708398,283.32399999999996,1.0,1,0.0 +60,O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,C(c1cccc(NC(c2ccc3c(c2)NC(=O)CO3)=O)c1)(F)(F)F,0.5182489,0.5182489156723022,67.43,0.13919231,336.269,0.9999999,3,1.0 +60,c1cc2c(cc1CNCc1cnc3n1CCC3)CCNC2,N(Cc1cnc2n1CCC2)Cc1cc2c(cc1)CNCC2,0.47176266,0.47176265716552734,41.88,0.1049955,282.3910000000001,1.0,4,1.0 +60,O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,c1cc(OC)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0.5356295,0.5356295108795166,76.66000000000001,0.15367155,298.29800000000006,1.0,3,1.0 +60,c1ccc2c(c1)OCc1ccncc1-2,Nc1cc2c(cn1)-c1ccccc1OC2,0.48291135,0.4829113483428955,48.14,0.112616554,198.225,1.0,3,1.0 +60,O=C1CCC2(CCNCC2)N1,C1CN(S(=O)(C)=O)CCC12CCC(=O)N2,0.5164762,0.5164762139320374,66.48,0.13776883,232.30499999999992,1.0,2,1.0 +60,C1CC1,C(CNS(=O)(=O)C1CC1)OC,0.0,0.0,55.400000000000006,0.12205565,179.24099999999996,1.0,1,0.0 +60,C1CCC2(C1)CCOC2,C1(C)OCCC12CCCC2,0.41645253,0.4164525270462036,9.23,0.07222649,140.226,1.0,2,1.0 +60,C1CCC2C(C1)CCC1CCCC12,C12C(CCC3(C)[C@@H](O)CCC13)CC(O)CC2,0.4692569,0.4692569077014923,40.46,0.10333133,224.34399999999994,1.0,3,1.0 +60,c1ccc(-c2ccccc2COc2cccc3ccccc23)cc1,c1(-c2ccccc2)c(COc2cccc3ccccc23)cccc1,0.41645253,0.4164525270462036,9.23,0.07222649,310.3960000000001,1.0,4,1.0 +72,C1COC2(C1)CCCC1(CCO1)CC2,C1CC2(O1)CCC1(CCCO1)CCC2,0.4315865,0.43158650398254395,18.46,0.08039028,196.28999999999996,1.0,3,1.0 +72,c1ccc(C2CCCO2)cc1,C1OC(c2ccc(OC)cc2)(CO)CC1,0.46614575,0.46614575386047363,38.69,0.101289675,208.25699999999995,1.0,2,1.0 +72,O=C1NC(=O)c2ccccc21,O=C1c2ccccc2C(=O)N1,0.47938514,0.4793851375579834,46.17,0.11016755,147.13299999999998,1.0,2,1.0 +72,O=S(=O)(NC1CCC1)C1CC1,C1C(NS(C2CC2)(=O)=O)CC1,0.47938514,0.4793851375579834,46.17,0.11016755,175.25299999999996,1.0,2,1.0 +72,O=C1C=CC2(CCCO2)C1,C1CC2(CC(=O)C=C2)OC1,0.44475734,0.444757342338562,26.3,0.08797705,138.16599999999997,1.0,2,1.0 +72,C1CCC2(C1)CCOC2,C1C2(CCCC2)CCO1,0.41645253,0.4164525270462036,9.23,0.07222649,126.199,1.0,2,1.0 +72,O=C1CC2(CCC2)C(=O)N1,O=C1NC(=O)C2([C@H]1C)CCC2,0.47938514,0.4793851375579834,46.17,0.11016755,153.18099999999995,1.0,2,1.0 +72,O=C(NCc1ccccc1)c1cc2c(N3CCNCC3)ncnn2c1,N1C(C)(C)CN(c2c3c(C)c(C(NCc4c(OC)cccc4)=O)cn3ncn2)CC1,0.0,0.0,83.79,0.16568255,408.50600000000014,0.0,4,1.0 +72,c1cnc2c(NC3CC3)ncnc2c1,n1cnc2c(O)c(C#N)cnc2c1NC1CC1,0.5703543,0.5703542828559875,94.72000000000001,0.18553856,227.22699999999998,1.0,3,1.0 +72,c1ccc(CN2CCNCC2)cc1,c1c(CN2CCN(CC=C(C)C)C(CCO)C2)ccc(OC)c1,0.46133924,0.46133923530578613,35.94,0.098188624,318.461,1.0,2,1.0 +72,O=C1NCc2c(N3CCNCC3)nc3ccccc3c21,c1ccc2c(nc(N3CCN(C)CC3)c3c2C(=O)NC3)c1,0.4835036,0.4835036098957062,48.470000000000006,0.11303141,282.347,1.0,4,1.0 +72,O=C(Nc1ccccc1)C1CC2c3ccccc3C(c3cccn32)C1C(=O)NCC1CCCO1,c1ccn2c1C1C(C(=O)NCC3OCCC3)C(C(Nc3ccccc3OC)=O)CC2c2ccccc21,0.0,0.0,81.59,0.16189827,485.5840000000002,0.0,7,0.0 +86,O=C1NCOc2ccccc21,C1Oc2c(cccc2)C(=O)N1,0.46551466,0.4655146598815918,38.33,0.100878835,149.14899999999997,1.0,2,1.0 +86,c1cc2ncnc(NC3CC3)c2nn1,n1cnc2c(O)c(C#N)nnc2c1NC1CC1,0.59557474,0.5955747365951538,107.61000000000001,0.21125591,228.21499999999997,1.0,3,1.0 +86,C1CCC2(C1)CCCO2,CC1(C)C(O)C2(CCCO2)CC1,0.4501465,0.45014649629592896,29.46,0.09121402,170.25199999999998,1.0,2,1.0 +86,O=C1OCc2ncnc(NC3CC3)c21,C1(=O)c2c(ncnc2NC2CC2)CO1,0.5120677,0.5120676755905151,64.11,0.13427094,191.18999999999997,1.0,3,1.0 +86,O=C1c2ccccc2C(=O)c2c1[nH]c1ccccc21,c1cccc2c1c1c(n2CCCNC)C(=O)c2c(cccc2)C1=O,0.48823968,0.48823967576026917,51.1,0.11638558,318.37600000000003,1.0,4,1.0 +86,O=C1c2cccnc2C2CCCN12,c1ccnc2c1C(=O)N1CCCC21,0.4565835,0.45658349990844727,33.2,0.09518327,174.20299999999995,1.0,3,1.0 +86,c1cc2c(cn1)CCO2,n1c(N)c2c(cc1)OCC2,0.48291135,0.4829113483428955,48.14,0.112616554,136.15399999999997,1.0,2,1.0 +86,O=C1NCC2(CCCC2)O1,C1CC2(OC(=O)NC2)CC1,0.46551466,0.4655146598815918,38.33,0.100878835,141.17,1.0,2,1.0 +86,O=C(Nc1ccccc1)C1COc2ccccc2C1=O,N(c1cccc(OC)c1)C(C1COc2c(cccc2)C1=O)=O,0.5130332,0.5130332112312317,64.63,0.13503192,297.31000000000006,1.0,3,1.0 +86,O=C1c2ccccc2CC12CCCC2,C1C2(C(=O)c3c1cccc3)CCCC2,0.42928144,0.42928144335746765,17.07,0.07910909,186.25399999999993,1.0,3,1.0 +86,O=C1NC(=O)C2(CCC2)O1,O=C1NC(=O)C2(O1)CCC2,0.49604297,0.49604296684265137,55.400000000000006,0.12205565,141.12599999999998,1.0,2,1.0 +86,c1ccc2cnccc2c1,CCSc1cc(C)c2c(c(N)ncc2)c1,0.4665317,0.4665316939353943,38.91,0.10154148,218.325,1.0,2,1.0 +86,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,Cc1ccc(NC(CNC(c2ccc(F)cc2)=O)=O)cc1,0.5011632,0.5011631846427917,58.199999999999996,0.12587442,286.30600000000004,1.0,2,1.0 +86,c1ccc(CCCC2CCC3CCCCC32)cc1,C12(C)C(CCC1CCCc1ccc(O)cc1)CCCC2,0.4345349,0.4345349073410034,20.23,0.08204913,272.4320000000001,1.0,3,1.0 +100,c1ccc2c(c1)CC1CCC2C1,C1C2CC(CC2)c2cc(Cl)ccc21,0.40172857,0.4017285704612732,0.0,0.0648333,192.689,1.0,3,1.0 +100,c1ccc(C(c2ccccc2)N2CCCCC2)cc1,c1cc(C(c2ccc(O)cc2)N2CCCCC2)ccc1OC,0.4557193,0.4557192921638489,32.7,0.09464381,297.39799999999997,1.0,3,1.0 +100,c1ccc2c(NC3CC3)nc(N3CCNCC3)nc2c1,c12ccccc1c(NC1CC1)nc(N1CCN(C)CC1)n2,0.47603515,0.47603514790534973,44.290000000000006,0.10787407,283.37899999999996,1.0,4,1.0 +100,O=S(=O)(NC1CCCC1)C1CC1,C1CCC(NS(C2CC2)(=O)=O)C1,0.47938514,0.4793851375579834,46.17,0.11016755,189.27999999999994,1.0,2,1.0 +100,O=C1NCCc2ccccc21,c1cc2c(cc1OC)CCNC2=O,0.46551466,0.4655146598815918,38.33,0.100878835,177.20299999999997,1.0,2,1.0 +100,O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,COC(c1ccc(NC(=O)c2cc3c(cc2)OCC(=O)N3)c(C)c1)=O,0.5684272,0.5684272050857544,93.72999999999999,0.18366694,340.33500000000004,0.9999853,3,1.0 +100,C1COC2(C1)CCCC1(CCC2)CC1,C12(CC1)CCCC1(CCCO1)CCC2,0.41645253,0.4164525270462036,9.23,0.07222649,194.31799999999996,1.0,3,1.0 +100,c1nc(NC2CC2)c2ncn(C3CCC3)c2n1,c12ncn([C@@H]3[C@](O)(CO)[C@@H](O)[C@@H]3O)c1ncnc2NC1CC1,0.65273136,0.6527313590049744,136.55,0.27810153,307.31000000000006,1.0,4,1.0 +100,O=S(=O)(NC1COC12CCC2)C1CC1,C1OC2(CCC2)C1NS(=O)(=O)C1CC1,0.49604297,0.49604296684265137,55.4,0.12205565,217.28999999999996,1.0,3,1.0 +100,C1CCC2(C1)CCCC2,C1CC2(CCCC2)[C@H](O)C1,0.4345349,0.4345349073410034,20.23,0.08204913,140.22599999999997,1.0,2,1.0 +100,O=S(=O)(NCC1CC1)C1CC1,C(C1CC1)NS(=O)(=O)C1CC1,0.47938514,0.4793851375579834,46.17,0.11016755,175.25299999999996,1.0,2,1.0 +100,C1CCC2CCCC2C1,C1CCC2CC(O)CCC12CCC,0.4345349,0.4345349073410034,20.23,0.08204913,182.30699999999996,1.0,2,1.0 +100,O=C1COc2ccccc2N1,C(=C/C=C(C)C)\C(=O)Nc1ccc2c(c1)NC(=O)CO2,0.5182489,0.5182489156723022,67.43,0.13919231,272.30400000000003,1.0,2,1.0 +100,C1CCC2(C1)CCCC2,C12(CCCC1)C(O)CCC2,0.4345349,0.4345349073410034,20.23,0.08204913,140.22599999999997,1.0,2,1.0 +113,O=C(Nc1ccccc1)C1COc2ccccc2O1,C(C1COc2c(cccc2)O1)(Nc1cc(OC)ccc1)=O,0.498581,0.4985809922218323,56.79,0.12393877,285.299,1.0,3,1.0 +113,O=C1NCCNO1,O1N(CC=C(C)C)C(CCO)CNC1=O,0.0,0.0,61.800000000000004,0.13093409,214.265,1.0,1,0.0 +113,c1cc2c(cn1)OCC2,n1c(N)c2c(c(O)c1C#N)CCO2,0.5653827,0.565382719039917,92.16000000000001,0.18072891,177.16299999999993,1.0,2,1.0 +113,C1CCOC1,CC1OC(C)CC1O,0.0,0.0,29.46,0.09121402,116.15999999999998,1.0,1,0.0 +113,O=C1CCCCC1=C/C=C/C1CCCC1,C1CCC(/C(=C/C=C2C[C@@H](O)CCC2=O)C)C1,0.4637121,0.46371209621429443,37.3,0.099711515,234.33899999999994,1.0,2,1.0 +113,O=C1CSc2cc(C(=O)Nc3ccccc3)ccc2N1,N1C(=O)CSc2c1ccc(C(Nc1ccc(C)cc1)=O)c2,0.5011632,0.5011631846427917,58.2,0.12587442,298.367,1.0,3,1.0 +113,O=c1cccc2c(c1)CCO2,c12c(ccc(OC)c(=O)c1)OCC2,0.46062547,0.46062546968460083,35.53,0.097733594,178.18699999999998,1.0,2,1.0 +113,O=S(=O)(Nc1ccc2c(c1)N(c1ccccc1)CCO2)C1CC1,S(=O)(=O)(C1CC1)Nc1ccc2c(c1)N(c1ccccc1)CCO2,0.5019705,0.5019705295562744,58.64,0.12648372,330.4090000000001,1.0,4,1.0 +113,c1nc(NC2CC2)c2c(n1)OCC2,c12c(ncnc1NC1CC1)OCC2,0.4809404,0.48094040155410767,47.040000000000006,0.111243285,177.20699999999994,1.0,3,1.0 +113,C1CCC2(CC1)CCCC2,C1CCC(O)CC12CCCC2,0.4345349,0.4345349073410034,20.23,0.08204913,154.253,1.0,2,1.0 +113,c1ccc2c(c1)CCNC2,C1NCc2c(c(S(=O)(C)=O)ccc2)C1,0.47938514,0.4793851375579834,46.17,0.11016755,211.28599999999997,1.0,2,1.0 +113,O=C1NCCc2ccccc21,c12c(cccc1)C(=O)NCC2,0.44953024,0.4495302438735962,29.1,0.090839915,147.177,1.0,2,1.0 +113,c1ccc(C2=NCCO2)cc1,N1=C(c2ccc(OC)cc2)OCC1,0.4524799,0.45247989892959595,30.82,0.092639856,177.20299999999995,1.0,2,1.0 +127,O=S(=O)(NC1CCN(c2ccccc2)C1)C1CC1,C1CC(NS(=O)(C2CC2)=O)CN1c1ccccc1,0.4851931,0.4851931035518646,49.410000000000004,0.11422044,266.366,1.0,3,1.0 +127,c1cn(C2CCC2)nn1,c1n([C@H]2[C@](O)(CO)[C@@H](O)[C@@H]2O)nnc1,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.18200000000002,1.0,2,1.0 +127,O=C1CCC2(CCNCC2)N1,C1N(CC=C(C)C)CCC2(NC(=O)CC2)C1,0.45509773,0.4550977349281311,32.34,0.094257094,222.33199999999997,1.0,2,1.0 +127,O=C(Cc1ccccc1)NCC(c1ccccc1)N1CCNCC1,N1(C(c2ccc(C)cc2)CNC(=O)Cc2cc(OC)ccc2)CCN(CC=C(C)C)C(CCO)C1,0.0,0.0,65.04,0.1356345,479.6650000000003,0.0,3,1.0 +127,O=C1CCC(=O)c2nc3ccccc3cc21,O[C@@H]1CC(=O)c2c(c(CCCCC)c3ccccc3n2)C1=O,0.51793146,0.5179314613342285,67.25999999999999,0.13893668,297.354,1.0,3,1.0 +127,O=C(Nc1ccccc1)C1COc2ccccc2O1,c1(NC(C2COc3c(cccc3)O2)=O)ccc(Br)cc1,0.4818715,0.48187148571014404,47.56,0.11189063,334.169,1.0,3,1.0 +127,O=C(CCC1CCCO1)Nc1ccccc1,C1CC(CCC(Nc2ccc(C)cc2)=O)OC1,0.46551466,0.4655146598815918,38.33,0.100878835,233.31099999999998,1.0,2,1.0 +127,C1CCC2CCCC2C1,C1CC2(C(OCCCC)=O)CCCC2CC1,0.44475734,0.444757342338562,26.3,0.08797705,224.34399999999994,1.0,2,1.0 +127,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,C(c1ccc2c(c1)OCC(=O)N2)(Nc1ccc(C)cc1)=O,0.5182489,0.5182489156723022,67.43,0.13919231,282.29900000000004,1.0,3,1.0 +127,O=C1NCOc2ccccc21,C([C@@H](O)C)N1C(=O)c2ccccc2OC1,0.4858411,0.4858410954475403,49.769999999999996,0.114678696,207.22899999999998,1.0,2,1.0 +127,c1ccc2c(c1)CC1(CCCO1)CO2,C1C2(OCCC2)COc2cc(NC(=O)[C@H](O)CO)ccc21,0.5573744,0.5573744177818298,88.02000000000001,0.1731574,293.319,1.0,3,1.0 +127,c1cnc2c(NCC3CC3)ccc(NC3CC3)c2c1,n1cccc2c1c(N[C@@H](C1CC1)CO)ccc2NC1CC1,0.49929446,0.4992944598197937,57.18000000000001,0.12447159,283.37500000000006,1.0,4,1.0 +127,C(CC1CC1)CC1CCC2CC2CCC12CCCO2,C12(CCC3C(CCC1CCCC1CC1)C3)OCCC2,0.41645253,0.4164525270462036,9.23,0.07222649,262.43699999999995,1.0,4,1.0 +127,C1CCC2C3CC(C3)C2C1,C1C2CC1C1CCC(O)CC21C,0.4345349,0.4345349073410034,20.23,0.08204913,166.26399999999995,1.0,4,1.0 +140,O=C1CCOc2ccccc21,CN(C)CCNC(C1C(=O)c2ccccc2OC1)=O,0.5019705,0.5019705295562744,58.64000000000001,0.12648372,262.30899999999997,1.0,2,1.0 +140,O=C1COc2ccccc2N1,C(CCCCC)(=O)Nc1cc2c(cc1)OCC(=O)N2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,262.30899999999997,1.0,2,1.0 +140,C1CC2(CCO2)CO1,C1CC2(O1)COCC2,0.4315865,0.43158650398254395,18.46,0.08039028,114.144,1.0,2,1.0 +140,O=C1COc2cc(C(=O)NCCCN3CCCC3)ccc2N1,N1(CCCNC(=O)c2cc3c(cc2)NC(=O)CO3)CCCC1,0.5243181,0.5243180990219116,70.67,0.14414,303.36200000000014,1.0,3,1.0 +140,c1ccc2c3c([nH]c2c1)CCNC3,Cn1c2c(c3c1cccc3)CNCC2,0.42909944,0.429099440574646,16.96,0.0790085,186.25799999999995,1.0,3,1.0 +140,O=C(Nc1ccc(Sc2ccccc2)c2ccccc12)C1COc2ccccc2C1=O,c1(Cl)ccc(Sc2c3c(cccc3)c(NC(=O)C3COc4c(cccc4)C3=O)cc2)cc1,0.0,0.0,55.4,0.12205565,459.95400000000024,0.0,5,1.0 +140,c1ccc(C2CC3CCC2O3)cc1,C1(c2ccccc2)C2CCC(O2)C1,0.41645253,0.4164525270462036,9.23,0.07222649,174.24299999999997,1.0,3,1.0 +140,O=C(Oc1ccc2c(c1)oc1ccccc12)c1ccccc1,O=C(Oc1ccc2c(oc3c2cccc3)c1)c1ccccc1,0.46746236,0.46746236085891724,39.44,0.10215037,288.302,1.0,4,1.0 +140,C1CC1,C1CC1S(NCCCC)(=O)=O,0.0,0.0,46.17,0.11016755,177.26899999999998,1.0,1,0.0 +140,c1ccc2cc(-c3ccc4c(c3)OCO4)ccc2c1,c1c(CC)c2ccc(-c3cc4c(cc3)OC(C)(C)O4)cc2cc1,0.4315865,0.43158650398254395,18.46,0.08039028,304.389,1.0,4,1.0 +140,O=C1COc2ccccc2N1,CC(=O)Nc1ccc2c(c1)OCC(=O)N2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,206.20099999999996,1.0,2,1.0 +140,c1ccc(CN2CCNc3ccccc32)cc1,c1(OC)c(CN2CC(CCO)Nc3c2cccc3)cccc1,0.47681785,0.4768178462982178,44.730000000000004,0.10840705,298.386,1.0,3,1.0 +140,O=c1ccc2ccccc2[nH]1,[C@@H](C)(O)c1c2ccc(=O)n(C)c2ccc1,0.4723816,0.472381591796875,42.23,0.1054093,203.24099999999999,1.0,2,1.0 +152,O=C(NCC1CCCO1)c1cnn2c(NC3CC3)ccnc12,C(c1c2n(nc1)c(NC1CC1)ccn2)(=O)NCC1CCCO1,0.54303473,0.5430347323417664,80.55,0.16013375,301.3500000000001,1.0,4,1.0 +152,c1cn(C2CCCO2)nn1,C(C1(CO)OC(n2ccnn2)[C@@H](O)[C@@H]1O)O,0.6217176,0.6217175722122192,120.86000000000001,0.24031422,231.208,1.0,2,1.0 +152,O=C1CCC(=O)c2c1oc1cnncc21,c1(C)nnc(CC)c2c1oc1c2C(=O)CC(C)C1=O,0.52881753,0.5288175344467163,73.06,0.14788276,258.277,1.0,3,1.0 +152,C1CC1,C(CS(=O)(=O)C1CC1)O,0.0,0.0,54.370000000000005,0.12067618,150.19899999999998,1.0,1,0.0 +152,c1ccc(CNCc2cn[nH]c2)cc1,C(Oc1ccccc1CNCc1cn(C)nc1)C,0.46683007,0.4668300747871399,39.08,0.101736434,245.326,1.0,2,1.0 +152,O=C1CCC2(COc3ccccc3C2)N1,c1c2c(ccc1O)OCC1(C2)NC(=O)[C@@H](O)C1,0.53967875,0.5396787524223328,78.79,0.15718314,235.23899999999998,1.0,3,1.0 +152,O=C(CNC(=O)c1ccccc1)NCc1ccccc1,C(=C[C@@H](C(NCc1ccccc1)=O)NC(c1ccc(F)cc1)=O)(C)C,0.50116056,0.5011605620384216,58.2,0.12587442,340.3980000000001,0.9999842,2,1.0 +152,O=C1c2ccccc2C(=O)C1Cc1ccccc1,O(c1ccc(CC2C(=O)c3ccccc3C2=O)cc1)C,0.47440124,0.47440123558044434,43.370000000000005,0.106767096,266.29600000000005,1.0,3,1.0 +152,C1CCCC2(CC1)CCCCC2,C1CCC2(CCC1)CCC(O)CC2,0.4345349,0.4345349073410034,20.23,0.08204913,182.307,1.0,2,1.0 +152,O=C1CCC2(CCNC2=O)CC1,C12(CCNC1=O)CCC(=O)CC2,0.47938514,0.4793851375579834,46.17,0.11016755,167.20799999999997,1.0,2,1.0 +152,O=C(Nc1cccc2ccccc12)C1COc2ccccc2OC1,c1c2c(ccc1)OCC(C(=O)Nc1cccc3ccccc31)CO2,0.4818715,0.48187148571014404,47.56,0.11189063,319.3600000000001,1.0,4,1.0 +152,O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)NCC2,C1(=O)NCCc2c1cc(C(Nc1cc(OC)ccc1)=O)cc2,0.5182489,0.5182489156723022,67.43,0.13919231,296.326,1.0,3,1.0 +164,c1ccc2cnccc2c1,c12c(C(=O)NCCN(C)C)cccc1c(N)ncc2,0.52540827,0.5254082679748535,71.25,0.14504099,258.325,1.0,2,1.0 +164,O=c1[nH]cnc2[nH+]cccc12,O=c1c2c(ncn1C)[n+]([O-])ccc2,0.5078455,0.5078455209732056,61.83,0.13097696,177.163,1.0,2,1.0 +164,O=C1COc2ccccc2N1,c12ccc(C(NCCCOCCOC)=O)cc1NC(=O)CO2,0.5532705,0.5532705187797546,85.89,0.16936065,308.33400000000006,1.0,2,1.0 +164,c1ccc2nnccc2c1,Brc1c(O)ccc2c(O)c(C#N)nnc21,0.5612574,0.5612574219703674,90.03,0.17680165,266.05400000000003,1.0,2,1.0 +164,O=C(NCc1ccccc1)c1nn(C2CCC2)c2ccccc12,n1n(C2(C#N)CCC2)c2c(c1C(NCc1ccccc1)=O)cccc2,0.52439326,0.5243932604789734,70.71000000000001,0.144202,330.3910000000001,1.0,4,1.0 +164,O=C1NCCc2c1ccnc2C1CC1,c1(C)nc(C2CC2)c2c(c1)C(=O)NCC2,0.47195712,0.47195711731910706,41.99,0.1051254,202.25699999999998,1.0,3,1.0 +164,c1ccc(CC2CCCO2)cc1,c1(OC)ccc(CC2(CO)CCCO2)cc1,0.46614575,0.46614575386047363,38.69,0.101289675,222.28399999999996,1.0,2,1.0 +164,O=C1c2ccccc2C(=O)C1n1cnnn1,c1n(C2(CO)C(=O)c3c(ccc(O)c3)C2=O)nnn1,0.61645925,0.6164592504501343,118.2,0.23426808,260.209,1.0,3,1.0 +164,O=C1CCC2(CCNCC2)CC1,C1N(S(=O)(=O)C)CCC2([C@@H]1C)CCC(=O)CC2,0.49431267,0.49431267380714417,54.45,0.120782845,259.371,1.0,2,1.0 +164,O=c1c2ccccc2oc2ccccc12,c12c(cccc1)Oc1cccc(NC(OC)=O)c1C2=O,0.5203242,0.520324170589447,68.54,0.14087112,269.25600000000003,1.0,3,1.0 +164,c1ccc2c(c1)OCc1[nH]nc(CNC3CCCC3)c1-2,C1C(NCc2c3c(n(C)n2)COc2c3cccc2)CCC1,0.46683007,0.4668300747871399,39.08,0.101736434,283.37500000000006,1.0,4,1.0 +164,c1ccc(C2CCCCC23CCO3)cc1,c1ccc(C2C3(OCC3)CCC[C@@H]2O)cc1,0.4501465,0.45014649629592896,29.46,0.09121402,218.29599999999996,1.0,3,1.0 +176,O=S(=O)(NC1CC1)c1ccccc1,C1C(NS(c2ccc(F)cc2)(=O)=O)C1,0.47938514,0.4793851375579834,46.17,0.11016755,215.24899999999997,1.0,2,1.0 +176,C1CCNCC1,C(=C(C)C)CN1C[C@H](S(C)(=O)=O)CCC1,0.0,0.0,37.38,0.09980175,231.36099999999993,1.0,1,0.0 +176,O=C1CC(=O)c2ccccc21,c1cc(O)cc2c1C(=O)C(C)(CCCO)C2=O,0.53172654,0.5317265391349792,74.6,0.15033671,234.25099999999992,1.0,2,1.0 +176,c1ccc(OCC2CC2)cc1,O(CC1CC1)c1ccccc1[C@@H](O)C,0.4501465,0.45014649629592896,29.46,0.09121402,192.25799999999998,1.0,2,1.0 +176,O=C(Nc1ccccc1)c1cc2ccccc2o1,c12ccccc1oc(C(=O)Nc1ccc(C)cc1)c2C,0.4723993,0.4723992943763733,42.24,0.10542114,265.312,1.0,3,1.0 +176,c1ccc2scnc2c1,s1c2ccccc2nc1CNC,0.44241828,0.44241827726364136,24.92,0.086596265,178.26,1.0,2,1.0 +176,c1ncn(C2CCCC2)n1,c1ncnn1C1(C#N)CCCC1,0.49440366,0.4944036602973938,54.5,0.12084954,162.19599999999997,1.0,2,1.0 +176,c1ccc2c(c1)ncc1ccncc12,c1(N)nc(C#N)c(O)c2c1c1c(nc2)cccc1,0.5724948,0.5724948048591614,95.82,0.18763535,236.234,1.0,3,1.0 +176,O=C(Nc1ccccc1)c1cnc2ccccc2c1,c1cc(C)c(NC(c2cnc3c(c2O)cccc3)=O)cc1,0.5085664,0.5085663795471191,62.220000000000006,0.1315355,278.311,1.0,3,1.0 +176,O=C1COc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1,N1(C(=O)c2ccc3c(c2)OCC(=O)N3)C(CCO)CN(Cc2ccccc2OC)CC1,0.0,0.0,91.34,0.17920901,425.48500000000024,0.0,4,1.0 +176,c1ccc(NCC2CCCO2)cc1,CN(c1ccccc1)CC1CCCO1,0.42171866,0.42171865701675415,12.47,0.07500124,191.27399999999994,1.0,2,1.0 +176,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,c1cc(NC(c2ccc3c(c2)OCC(=O)N3)=O)ccc1C(=O)OCC,0.5684272,0.5684272050857544,93.73,0.18366694,340.3350000000001,0.9999853,3,1.0 +188,O=C1COc2ccccc2N1,N(c1ccc2c(c1)OCC(=O)N2)C=C(C#N)C,0.53087574,0.5308757424354553,74.15,0.1496162,229.239,1.0,2,1.0 +188,O=c1[nH]c2ccccc2cc1-c1ccccc1,c1ccc(-c2c(=O)n(C)c3ccccc3c2O)c(O)c1,0.5090103,0.5090103149414062,62.46000000000001,0.13188022,267.284,1.0,3,1.0 +188,c1cc2ccnnc2cn1,c1(C)c2c(c(N)ncc2)nnc1C#N,0.55826217,0.5582621693611145,88.47999999999999,0.17398612,185.19,1.0,2,1.0 +188,c1nnnn1C1CCCC1,n1n(C2(C#N)CCCC2)cnn1,0.51817423,0.5181742310523987,67.39,0.13913213,163.18400000000003,1.0,2,1.0 +188,c1ccc(CN2CCNCC2)cc1,O(C)c1c(CN2CCN(CC=C(C)C)C(CCO)C2)cccc1,0.46133924,0.46133923530578613,35.94,0.098188624,318.461,1.0,2,1.0 +188,O=C(Nc1ccccc1)C1COc2ccccc2O1,c12c(cccc1)OC(C(Nc1ccccc1OC)=O)CO2,0.498581,0.4985809922218323,56.790000000000006,0.12393877,285.29900000000004,1.0,3,1.0 +188,O=c1[nH]ccc2ccccc12,c1ccc2c(c1)ccn(C/C=C/C(NCCCC)=O)c2=O,0.48823968,0.48823967576026917,51.1,0.11638558,284.359,1.0,2,1.0 +188,O=C1Nc2ccccc2-c2nn(C3CCC3)c3cccc1c23,c1cccc2c1-c1c3c(n(C4(C#N)CCC4)n1)cccc3C(=O)N2,0.52439326,0.5243932604789734,70.71,0.144202,314.348,1.0,5,1.0 +188,O=C1C=CC2CCC3CCCCC3C2C1,C1(C)=CC(=O)CC2C(CCC3C2CCC(O)C3)1,0.4637121,0.46371209621429443,37.3,0.099711515,234.33899999999997,1.0,3,1.0 +188,c1ccc2cnccc2c1,c12c(cc(C(C)C)cc1)c(N)ncc2,0.4665317,0.4665316939353943,38.91,0.10154148,186.258,1.0,2,1.0 +188,c1c[nH]nn1,c1n(S(=O)(/C=C/C=C(/CCC=C(C)C)C)=O)nnc1,0.0,0.0,64.85,0.13535497,281.3809999999999,1.0,1,0.0 +188,O=c1ncnc2n1CCC2,[C@H]1(O)[C@@H](O)Cn2c1ncnc2=O,0.5577989,0.5577989220619202,88.24000000000001,0.17355335,169.14,1.0,2,1.0 +199,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,Fc1c(C(NCC(=O)Nc2ccc(C)cc2)=O)cccc1,0.5011632,0.5011631846427917,58.2,0.12587442,286.306,1.0,2,1.0 +199,O=C(Nc1ccncc1)c1c[nH]c(=O)c2ccccc12,c1cncc(C)c1NC(=O)c1c2ccccc2c(=O)n(C)c1,0.51184493,0.5118449330329895,63.99,0.13409583,293.326,1.0,3,1.0 +199,O=C1COc2cc(C(=O)N3CCCCC3)ccc2N1,c1c(C(=O)N2CCCCC2)cc2c(c1)NC(=O)CO2,0.5019705,0.5019705295562744,58.64,0.12648372,260.293,1.0,3,1.0 +199,c1cc2nc(CN3CCC3)ccc2cn1,c1(O)cc2c(c(N)n1)ccc(CN1CCC1)n2,0.5329945,0.5329945087432861,75.27000000000001,0.15141475,230.27099999999996,1.0,3,1.0 +199,O=C(Nc1ccccc1)C1COc2ccccc2C1=O,c1c(NC(=O)C2COc3c(cccc3)C2=O)cc(C(F)(F)F)cc1,0.49604297,0.49604296684265137,55.4,0.12205565,335.281,0.99999994,3,1.0 +199,c1c[nH+]c2ccncc2c1,c1(C)cc[n+]([O-])c2ccnc(N)c12,0.51530236,0.5153023600578308,65.85,0.13683161,175.19099999999997,1.0,2,1.0 +199,c1cc2ccnnc2cn1,N#Cc1c(O)c2ccnc(N)c2nn1,0.5977388,0.5977388024330139,108.71,0.21356712,187.16199999999998,1.0,2,1.0 +199,c1ccc2c(c1)ncn2Cc1nnc(C2CCCC2)o1,C1(c2oc(Cn3c4c(nc3CC)cccc4)nn2)CCCC1,0.4984896,0.4984895884990692,56.74,0.123870604,296.37400000000014,1.0,4,1.0 +199,c1nncc2c1CCc1[nH]ncc1-2,c1(O)c2c(c(CCCCC)nn1)CCc1c-2cnn1C,0.5115481,0.5115481019020081,63.830000000000005,0.13386267,272.352,1.0,3,1.0 +199,O=C1c2ncccc2Cc2[nH]c3ccccc3c21,O[C@@H]1c2ccc(NCCCC)nc2C(=O)c2c1[nH]c1c2cccc1,0.53819436,0.5381943583488464,78.00999999999999,0.15588969,321.38000000000005,1.0,4,1.0 +199,O=C1NCCC12CCOC2,O1CC2(C(=O)NCC2)C[C@@H]1C,0.46551466,0.4655146598815918,38.33,0.100878835,155.197,1.0,2,1.0 +212,O=C(Nc1ccccc1)c1cc2ccccc2o1,c1ccc2c(c1)oc(C(Nc1c(C)cc(C(OC)=O)cc1)=O)c2C,0.5203242,0.520324170589447,68.54,0.14087112,323.348,1.0,3,1.0 +212,c1nnnn1C1CCC(=C2CCCC2)C1,C1C(n2nnnc2)(C#N)CCC1=C1CCCC1,0.51817423,0.5181742310523987,67.39,0.13913213,229.28699999999992,1.0,3,1.0 +212,c1ccc2c(c1)CCCO2,C1Cc2c(c(C(NCCN(C)C)=O)cc(F)c2)OC1,0.4712149,0.4712148904800415,41.57000000000001,0.10463019,266.316,1.0,2,1.0 +212,c1nc(NC2CC2)c2ncn(C3CCCO3)c2n1,n1(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)c2ncnc(NC3CC3)c2nc1,0.67088884,0.6708888411521912,145.78000000000003,0.30196175,337.3360000000001,0.9999995,4,1.0 +212,O=C1NC(=O)c2ccnc3cccc1c23,O=C1NC(=O)c2c3c(ccc2)nccc31,0.5027419,0.5027418732643127,59.06,0.12706769,198.181,1.0,3,1.0 +212,O=S(=O)(Nc1ccc2c(c1)OCC1(CCCO1)C2)c1ccccc1,O=S(=O)(Nc1ccc2c(c1)OCC1(C2)OCCC1)c1ccccc1F,0.0029863827,0.002986382693052292,64.63000000000001,0.13503192,363.41,1.9724223e-07,4,1.0 +212,O=C1c2ccccc2OCC1n1c(C2CC2)nc2ccccc21,C1(=O)C(n2c(C3CC3)nc3ccccc32)COc2ccccc21,0.47573295,0.4757329523563385,44.120000000000005,0.107668765,304.34900000000005,1.0,5,1.0 +212,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,c1ccc(NC(=O)CNC(=O)c2ccc(F)cc2)cc1,0.5011632,0.5011631846427917,58.2,0.12587442,272.279,1.0,2,1.0 +212,O=c1[nH]nnn1C1C=CCC1,C1=C(C)C(CO)(n2c(=O)[nH]nn2)CC1,0.5492551,0.5492550730705261,83.8,0.16569991,196.20999999999998,1.0,2,1.0 +212,O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,c1cc2c(cc1C(Nc1ccc(Br)cc1)=O)NC(=O)CO2,0.51178503,0.5117850303649902,67.43,0.13919231,347.1680000000001,0.9630472,3,1.0 +212,c1ncn(C2CC3CCC4CCCCC4C3C2)n1,C1(O)CCC2C3C(CCC2C1)C(O)C(n1ncnc1)C3,0.5252578,0.5252578258514404,71.17,0.14491643,277.36800000000005,1.0,4,1.0 +212,C1CC1,C(CNC([C@@H](C1CC1)O)=O)COC,0.0,0.0,58.56,0.12637275,187.23899999999995,1.0,1,0.0 +212,O=C1COc2ccc(Oc3ccccn3)cc2N1,c1cc(Oc2ccc(C(F)(F)F)cn2)cc2c1OCC(=O)N2,0.5052993,0.5052993297576904,60.45,0.12901677,310.231,1.0,3,1.0 +223,c1ccc2c(c1)ncn2C1CC1,C1CC1(C#N)n1c(CC)nc2c1cccc2,0.47128555,0.47128555178642273,41.61,0.10467726,211.268,1.0,3,1.0 +223,c1ccccc1,c1cc(CC=C(C)C#N)ccc1OC(=O)N(C)C,0.0,0.0,53.33,0.11929699,244.29399999999998,1.0,1,0.0 +223,O=C(NCc1ccccc1)C1COc2ccccc2O1,c1ccc(Cl)c(CNC(=O)C2COc3c(cccc3)O2)c1,0.4818715,0.48187148571014404,47.56,0.11189063,303.745,1.0,3,1.0 +223,O=C1COc2ccc(-c3ccc(-n4cnnn4)cc3)cc2N1,c1(-c2cc3c(cc2)OCC(=O)N3)c(OC)cc(-n2nnnc2)cc1,0.5634447,0.5634446740150452,91.16,0.17887671,323.312,1.0,4,1.0 +223,O=C1c2ccccc2C(=O)C1c1ccccc1,Oc1cccc2c1C(=O)C(c1ccccc1)C2=O,0.49416712,0.49416711926460266,54.37,0.12067618,238.24200000000002,1.0,3,1.0 +223,c1ccc2cnccc2c1,Brc1c(O)ccc2c(N)nccc21,0.50288886,0.5028888583183289,59.14,0.12717918,239.072,1.0,2,1.0 +223,c1ncn(C2CCC2)n1,n1cncn1[C@H]1[C@@](CO)(O)[C@@H](O)[C@@H]1O,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.18200000000002,1.0,2,1.0 +223,c1cc2c(cn1)CCO2,c1(C)nc(N)c2c(c1O)OCC2,0.52000606,0.5200060606002808,68.37,0.14061292,166.17999999999995,1.0,2,1.0 +223,O=C1COc2ccccc2N1,c1cccc2c1OCC(=O)N2,0.46551466,0.4655146598815918,38.33,0.100878835,149.149,1.0,2,1.0 +223,c1nc(NC2CC2)c2ncn(C3COC3n3cnnn3)c2n1,O1C(n2nnnc2)(CO)C(n2cnc3c2ncnc3NC2CC2)C1O,0.6760043,0.6760042905807495,148.92,0.31033865,345.3230000000001,0.9954342,5,1.0 +223,O=C1COc2ccccc2N1,c1c(C(=O)O)cc2c(c1)OCC(=O)N2,0.5336764,0.5336763858795166,75.63,0.15199663,193.15799999999996,1.0,2,1.0 +233,c1ccccc1,O=C([C@H](C#N)c1ccc(OC)cc1)N,0.0,0.0,76.11,0.1527753,190.202,1.0,1,0.0 +233,O=C1NCc2ncccc21,n1c2c(ccc1C#N)C(=O)NC2,0.51517206,0.5151720643043518,65.78,0.13672781,159.148,1.0,2,1.0 +233,O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,N1C(=O)COc2c1cc(C(=O)Nc1ccc(C)cc1)cc2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,282.299,1.0,3,1.0 +233,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,C(c1cc2c(cc1)NC(=O)CO2)(=O)Nc1cc(C(F)(F)F)ccc1,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,336.26899999999995,0.9999999,3,1.0 +233,c1ccc2nc(N3CCOCC3)ccc2c1,C1CN(c2nc3cc(OC)ccc3c(C(=O)NCCCOCCOC)c2)CCO1,0.0,0.0,82.15000000000002,0.16285487,403.47900000000027,0.0,3,1.0 +233,c1ccccc1,c1c(F)c(C(O)C)ccc1,0.0,0.0,20.23,0.08204913,140.15699999999998,1.0,1,0.0 +233,O=C(NC1CCC12CCNCC2)C1CC1,C1CC2(CCN1S(C)(=O))CCC2NC(C1CC1)=O,0.4851931,0.4851931035518646,49.410000000000004,0.11422044,270.39799999999997,1.0,3,1.0 +233,c1ccc2occc2c1,c12oc(C(=O)O)c(C)c1cc(NC(C)=O)cc2,0.5411078,0.5411077737808228,79.53999999999999,0.15843505,233.22299999999998,1.0,2,1.0 +233,O=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OCC(=O)N2,O=C(c1ccc(F)cc1)OCC(=O)Nc1ccc2c(c1)OCC(=O)N2,0.5681632,0.5681632161140442,93.73000000000002,0.18366694,344.2980000000001,0.9985927,3,1.0 +233,O=C1NC(=O)C2(CCC2)O1,O=C1N(C)C(=O)OC12CCC2,0.48017132,0.4801713228225708,46.61,0.11071046,155.15299999999996,1.0,2,1.0 +245,O=C1OCc2ccncc21,c1(O)nc(N)c2c(c1O)COC2=O,0.59176195,0.5917619466781616,105.67000000000002,0.20722452,182.13499999999996,1.0,2,1.0 +245,O=c1ccc2cccnc2cc1,O=c1ccc2c(O)c(C#N)cnc2c(O)c1,0.56936276,0.5693627595901489,94.21,0.18457256,214.18,1.0,2,1.0 +245,O=C1CC(=O)c2ccccc21,O=C1c2c(cccc2)C(=O)C1(C)O,0.49416712,0.49416711926460266,54.370000000000005,0.12067618,176.17099999999996,1.0,2,1.0 +245,O=C1CC2(CCC2)C(=O)N1,CC1(C)C2(CCC2)C(=O)NC1=O,0.47938514,0.4793851375579834,46.17,0.11016755,167.208,1.0,2,1.0 +245,O=C1NCc2c1nnc1ccccc21,c1cc2c3c(nnc2cc1)C(=O)NC3,0.49509543,0.495095431804657,54.88,0.12135753,185.18599999999998,1.0,3,1.0 +245,c1ccc2cnccc2c1,c1c([C@H](C)O)cc2c(N)nccc2c1,0.50288886,0.5028888583183289,59.14,0.12717918,188.23,1.0,2,1.0 +245,O=C1c2ccccc2OCC1n1cnc2ncnc(NC3CC3)c21,c1nc2c(n1C1COc3ccccc3C1=O)c(NC1CC1)ncn2,0.5456724,0.5456724166870117,81.93,0.16247852,321.3400000000001,1.0,5,1.0 +245,O=C1CCc2ccccc21,C1Cc2c(ccc(C(=O)O)c2)C1=O,0.49416712,0.49416711926460266,54.37,0.12067618,176.17099999999996,1.0,2,1.0 +245,O=c1cc[nH+]c2ccccn12,c1cc2[n+]([O-])ccc(=O)n2cc1,0.48341385,0.48341384530067444,48.42,0.11296847,162.14799999999997,1.0,2,1.0 +245,O=C1CSc2cc(C(=O)Nc3ccccc3)ccc2N1,c1c(NC(=O)c2cc3c(cc2)NC(=O)CS3)ccc(C(OCC)=O)c1,0.047160402,0.047160401940345764,84.5,0.16691889,356.40300000000013,0.00062838674,3,1.0 +245,c1ncn(C2CCC2)n1,[C@H]1(O)[C@H](O)[C@](O)(CO)[C@@H]1n1ncnc1,0.60349023,0.6034902334213257,111.63,0.21979141,201.18200000000002,1.0,2,1.0 +245,c1nnnn1C1CCC(=C2CC2)CC1,n1ncn(C2(C#N)CCC(=C3CC3)CC2)n1,0.51817423,0.5181742310523987,67.39,0.13913213,215.25999999999996,1.0,3,1.0 +256,c1ccc2ncncc2c1,c12c(cccc1)nc(C#N)nc2N,0.53360057,0.5336005687713623,75.59,0.15193188,170.175,1.0,2,1.0 +256,O=C1COc2ccccc2N1,C(NC=C(C#N)C)(=O)c1ccc2c(c1)OCC(=O)N2,0.5635609,0.0,91.22,0.17898743,257.24899999999997,1.0,2,1.0 +256,c1cnc2ccncc2c1,c1c2nc(C#N)cc(C)c2c(N)nc1,0.53360057,0.5336005687713623,75.59,0.15193188,184.202,1.0,2,1.0 +256,O=C1c2ccccc2C(=O)c2c1[nH]c1ccccc21,c12ccccc1[nH]c1c2C(=O)c2c(cccc2)C1=O,0.48612925,0.4861292541027069,49.93,0.11488287,247.253,1.0,4,1.0 +256,O=C(NC1COc2ccccc2C1=O)c1ccccc1,O=C1C(NC(c2ccc(F)cc2)=O)COc2ccccc21,0.49604297,0.49604296684265137,55.400000000000006,0.12205565,285.274,1.0,3,1.0 +256,O=c1ccn(C2CCCO2)c2ccncc12,c1cc2c(c(N)n1)c(=O)ccn2C1OC(CO)(CO)[C@@H](O)[C@@H]1O,0.6812149,0.6812149286270142,151.06,0.31612033,323.305,1.0,3,1.0 +256,O=c1c2ccccc2ncn1C1CCC1,n1([C@@H]2[C@@H](O)[C@H](O)[C@@]2(NO)CO)c(=O)c2ccccc2nc1,0.63552284,0.6355228424072266,127.84000000000002,0.25668088,293.279,1.0,3,1.0 +256,O=C(Cc1ccccc1)Nc1ccccc1,O[C@@H](C(Nc1cc(C(F)(F)F)ccc1)=O)c1ccc(F)cc1,0.48504916,0.48504915833473206,49.33,0.11411882,313.25,1.0,2,1.0 +256,O=C(Nc1ccccc1)c1ccccn1,O=C(Nc1ccc(C)cc1)c1ncccc1,0.47195712,0.47195711731910706,41.99,0.1051254,212.252,1.0,2,1.0 +256,O=C1COc2cc(CNC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,C(NCc1cc2c(cc1)NC(=O)CO2)(=O)c1cc2c(cc1)NC(=O)CO2,0.16350336,0.16350336372852325,105.76,0.20741028,353.334,0.021074137,4,1.0 +256,O=C1OCc2ccncc21,c1(CC)cnc(N)c2c1COC2=O,0.51411134,0.514111340045929,65.21000000000001,0.135885,178.19099999999997,1.0,2,1.0 +267,O=C1CCC2(COc3ccccc3C2)N1,N(c1cc2c(cc1)OCC1(C2)NC(=O)[C@@H](O)C1)=O,0.5573165,0.5573164820671082,87.99000000000001,0.17310345,248.23799999999997,1.0,3,1.0 +267,O=C1COc2ccc(=O)c(C(=O)Nc3ccncc3)cc2N1,c1c2c(cc(C(Nc3ccncc3C)=O)c(=O)c1)NC(=O)CO2,0.57555413,0.5755541324615479,97.39,0.19065954,311.2970000000001,1.0,3,1.0 +267,c1cc2ccncc2cn1,c1(NCCCC)nc(N)c2cnc(N)c(C)c2c1,0.5609093,0.5609092712402344,89.85,0.17647286,245.33,1.0,2,1.0 +267,c1ccc2cnncc2c1,c12ccccc1c(N)nnc2C#N,0.53360057,0.5336005687713623,75.59,0.15193188,170.175,1.0,2,1.0 +267,O=C(Nc1cn[nH]c1)c1c[nH]c2ccccc2c1=O,n1(C)c2c(c(=O)c(C(Nc3c(C)n(CC)nc3)=O)c1)cccc2,0.52103555,0.5210355520248413,68.92,0.14144972,310.35699999999997,1.0,3,1.0 +267,O=C1COc2ccc(NC(=O)c3ccccc3)cc2N1,c12c(ccc(NC(=O)c3ccccc3)c1)OCC(=O)N2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,268.272,1.0,3,1.0 +267,c1ccc(-c2ccc3c(c2)OCO3)cc1,c1(O)cc(-c2cc3c(cc2)OC(C)(C)O3)ccc1O,0.5024847,0.5024846792221069,58.92,0.12687278,258.27299999999997,1.0,3,1.0 +267,O=C(Nc1ccccc1)c1ccccc1,CCOC(=O)c1cc(C)ccc1NC(=O)c1ccccc1F,0.49604297,0.49604296684265137,55.4,0.12205565,301.317,1.0,2,1.0 +267,O=C(Cc1ccccc1)Nc1ccc2ccncc2n1,c1cc(OC)ccc1CC(Nc1ccc2c(n1)c(N)ncc2)=O,0.5614509,0.5614508986473083,90.13,0.17698452,308.341,1.0,3,1.0 +267,c1ccc2ccccc2c1,c1ccc2c(c(O)c(C(=O)O)cc2)c1,0.49993524,0.49993523955345154,57.53,0.12495144,188.182,1.0,2,1.0 +267,O=C(NCc1ccccc1)c1ccccc1,c1ccccc1CNC(=O)c1ccc(F)cc1,0.44953024,0.4495302438735962,29.1,0.090839915,229.254,1.0,2,1.0 +279,O=C1CCC(=O)c2c1oc1cnncc21,c1nnc(C#N)c2c1oc1c2C(=O)CC(C)C1=O,0.57450134,0.5745013356208801,96.85,0.18961519,241.20599999999996,1.0,3,1.0 +279,O=C1OCc2ccncc21,c12c(N)nc(C#N)c(O)c1COC2=O,0.59876233,0.5987623333930969,109.22999999999999,0.21466608,191.14599999999996,1.0,2,1.0 +279,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,N1C(=O)COc2c1ccc(C(Nc1cccc(OC)c1)=O)c2,0.5356295,0.5356295108795166,76.66,0.15367155,298.298,1.0,3,1.0 +279,c1ccc2ncncc2c1,c1c2c(N)nc(C#N)nc2cc(O)c1,0.5724948,0.5724948048591614,95.82000000000001,0.18763535,186.174,1.0,2,1.0 +279,O=C1C=CC2(CCC2)O1,C1(=O)C(O)=C(C)C2(CCC2)O1,0.4800283,0.48002830147743225,46.53,0.11061157,154.165,1.0,2,1.0 +279,O=C1CCCc2c1oc1ccccc21,c12c3c(oc1cccc2)C(=O)C(C)(CCCO)CC3,0.4870485,0.48704850673675537,50.44,0.11553581,258.31699999999995,1.0,3,1.0 +279,O=C1OCC1n1c(=O)c(Nc2ccc(OC3CC3)cc2)nc2ccccc21,C1(n2c(=O)c(Nc3ccc(OC4CC4)cc3)nc3ccccc23)COC1=O,0.0032276767,0.0032276767306029797,82.45000000000002,0.16336921,363.3730000000001,2.0582584e-07,5,1.0 +279,c1ccc(Oc2nncc3ccccc23)nc1,c1c2c(Oc3ncc(C(F)(F)F)cc3)nnc(C#N)c2ccc1,0.52623606,0.5262360572814941,71.69,0.1457276,316.242,1.0,3,1.0 +279,O=C1COc2ccccc2N1,ONC(c1cc2c(cc1)NC(=O)CO2)=O,0.55667996,0.0,87.66,0.172511,208.17299999999994,1.0,2,1.0 +279,O=S(=O)(NCC1CC1)c1ccccc1,C(c1ccc(S(=O)(=O)N[C@@H](C2CC2)CO)cc1)#N,0.56156695,0.561566948890686,90.19,0.17709431,266.322,1.0,2,1.0 +279,O=C1NCC[C@H]1C(=O)Nc1cnc2ccccc2n1,N(c1c(C)nc2c(cccc2)n1)C(=O)[C@H]1C(=O)NCC1,0.5496005,0.5496004819869995,83.98,0.16601267,270.29200000000003,1.0,3,1.0 +279,c1ccc(-c2cc3ccccc3cc2Cc2c[nH]cn2)cc1,Nc1nc(CC2=Cc3ccc(O)cc3C=C2c2ccccc2)cn1C,0.5119934,0.511993408203125,64.07,0.13421254,329.403,1.0,4,1.0 +288,c1cc(-c2ccc3c(c2)OCO3)ccc1-c1ccc2c(c1)OCO2,Oc1c(-c2cc3c(cc2)OC(C)(C)O3)ccc(-c2ccc3c(c2)OC(C)(C)O3)c1,0.0,0.0,57.150000000000006,0.12443054,390.4350000000001,0.0,5,1.0 +288,O=C1COc2ccccc2N1,CNCCCNCc1ccc2c(c1)OCC(=O)N2,0.5088808,0.0,62.39,0.1317796,249.314,1.0,2,1.0 +288,c1nc(NC2CC2)c2ncn(C3CCC4CCCC4O3)c2n1,C1CCC2C1OC(n1cnc3c1ncnc3NC1CC1)[C@H](O)C2O,0.59107465,0.5910746455192566,105.32000000000001,0.20650329,331.3760000000001,1.0,5,1.0 +288,O=C1CC(=O)c2ncccc21,c12c(nc(C#N)cc1)C(=O)C(C)(CCCO)C2=O,0.56323165,0.5632316470146179,91.05000000000001,0.1786739,244.24999999999991,1.0,2,1.0 +288,O=C1NC2(CCC2)CO1,C1(=O)OCC2(CCC2)N1,0.46551466,0.4655146598815918,38.33,0.100878835,127.143,1.0,2,1.0 +288,c1nc(NC2CC2)c2ncn(C3CCC3)c2n1,C1C(Nc2ncnc3n([C@@H]4[C@](CO)(O)[C@@H](O)[C@@H]4O)cnc23)C1,0.65273136,0.6527313590049744,136.55,0.27810153,307.3100000000001,1.0,4,1.0 +288,c1ccc(Oc2ccccn2)cc1,O=C(c1ccccc1Oc1ncc(C(F)(F)F)cc1)O,0.50340354,0.5034035444259644,59.42,0.12757006,283.2049999999999,1.0,2,1.0 +288,O=C1NCc2c(N3CCNC3=O)nc3ccccc3c21,N1(C)CCN(c2nc3ccccc3c3c2CNC3=O)C1=O,0.51472527,0.5147252678871155,65.53999999999999,0.1363724,282.303,1.0,4,1.0 +288,c1cc2cnncc2cn1,c12c(c(C)nnc1C#N)cc(C#N)nc2N,0.604752,0.6047520041465759,112.27,0.22117291,210.20000000000002,1.0,2,1.0 +295,O=c1[nH]nnn1C1OCC1n1cncn1,C1(n2nn[nH]c2=O)(CO)C(n2ncnc2)C(O)O1,0.6673376,0.6673375964164734,143.96999999999997,0.2971918,255.19400000000002,1.0,3,1.0 +295,c1ccc2c(c1)CC1(CCCO1)CO2,C[C@H](c1cc2c(cc1)CC1(OCCC1)CO2)O,0.46614575,0.46614575386047363,38.69,0.101289675,234.29499999999993,1.0,3,1.0 +295,O=C1C=Cc2ccncc21,n1cc2c(cc1)C(O)=C(C)C2=O,0.48659775,0.4865977466106415,50.190000000000005,0.11521534,161.15999999999997,1.0,2,1.0 +295,c1cnc2c(n1)CCCc1cnncc1-2,c12nc(C)c(CNC)nc1-c1c(O)nnc(CC#N)c1CCC2,0.59557474,0.5955747365951538,107.61000000000001,0.21125591,310.3610000000001,1.0,3,1.0 +295,O=C1c2ccccc2C(=O)C1C1CCCC1,c12c(cc(O)cc1)C(=O)C(C)(C1CCCC1)C2=O,0.49416712,0.49416711926460266,54.37,0.12067618,244.2899999999999,1.0,3,1.0 +295,O=C1COc2ccccc2N1,c1c2c(ccc1C(OC)=O)NC(=O)CO2,0.5130332,0.0,64.63,0.13503192,207.18499999999997,1.0,2,1.0 +295,O=c1c2cnccc2ncn1C1COC1n1cnnn1,c1nc(N)c2c(=O)n(C3C(n4cnnn4)(CO)OC3O)cnc2c1,0.71214247,0.7121424674987793,167.08999999999997,0.3611608,332.28000000000003,1.0,4,1.0 +303,O=c1ccn(C2CCCC2)c2ccccc12,C1C(n2cc(C)c(=O)c3c(O)cccc23)(C#N)CCC1,0.515619,0.5156189799308777,66.02000000000001,0.13708398,268.31600000000003,1.0,3,1.0 +303,O=C1CCC(=O)c2c1ccc1ccccc21,c1c2c(ccc1)c(O)c(C(O)=O)c1c2C(=O)CC(C)C1=O,0.5644328,0.5644327998161316,91.66999999999999,0.17981948,284.267,1.0,3,1.0 +303,c1cc2cnccc2cn1,c1(C)nc(C#N)c(O)c2c1ccnc2N,0.5724948,0.5724948048591614,95.82,0.18763535,200.201,1.0,2,1.0 +303,O=C1NCC[C@H]1C(=O)Nc1ncc2ccccc2n1,N(c1nc(C)c2c(cccc2)n1)C([C@H]1C(=O)NCC1)=O,0.5496005,0.5496004819869995,83.97999999999999,0.16601267,270.292,1.0,3,1.0 +303,O=S(=O)(c1ccccc1)N1CCCC1,C1N(S(=O)(c2ccc(C#N)cc2)=O)CCC1,0.5066269,0.5066269040107727,61.17,0.13003634,236.29599999999994,1.0,2,1.0 +303,O=c1ccn(C2CC2)c2ccncc12,C(#N)C1(n2c3c(c(N)ncc3)c(=O)cc2)CC1,0.5509828,0.5509827733039856,84.69999999999999,0.16726847,226.239,1.0,3,1.0 +303,O=C1COc2cc(Oc3ccccn3)ccc2N1,c1(C#N)ccc(Oc2ccc3c(c2)OCC(=O)N3)nc1,0.5500995,0.5500994920730591,84.24,0.16646528,267.24399999999997,1.0,3,1.0 +303,c1cc2cnccc2cn1,N#Cc1c2c(c(N)nc1)ccnc2N,0.5838003,0.5838003158569336,101.61,0.19897243,185.19,1.0,2,1.0 +317,O=C(NCc1ccccc1)c1nn(C2CC2=O)c2ccccc12,C(#N)C1(n2nc(C(=O)NCc3ccccc3)c3ccccc32)C(=O)C1,0.5569114,0.5569114089012146,87.78,0.17272624,330.3470000000001,1.0,4,1.0 +317,c1cc2c(cn1)CCO2,c1nc(N)c2c(c1O)OCC2,0.52000606,0.5200060606002808,68.37,0.14061292,152.15299999999993,1.0,2,1.0 +317,c1ccc2cnccc2c1,c1cc2c(cccc2)c(N)n1,0.4665317,0.4665316939353943,38.91,0.10154148,144.17699999999996,1.0,2,1.0 +317,c1ccc2c(Oc3cnccn3)nncc2c1,c12c(c(C#N)nnc1Oc1ncc(C#N)nc1)cccc2,0.59706974,0.5970697402954102,108.36999999999999,0.21285078,274.243,1.0,3,1.0 +317,c1nc(NC2CC2)c2ncn(C3CCC4CCCC4O3)c2n1,c1(NC2CC2)c2c(ncn1)n(C1OC3C(C(O)C1O)CCC3)cn2,0.59107465,0.5910746455192566,105.32000000000001,0.20650329,331.37600000000015,1.0,5,1.0 +317,c1cc2ccncc2cn1,c1nc(N)c2c(N)nccc2c1,0.53783303,0.537833034992218,77.82,0.15557593,160.18,1.0,2,1.0 +317,O=C1CCC2(CCC(=O)N2)C1,C1(=O)CCC2(NC(=O)[C@@H](O)C2)C1,0.5163271,0.5163270831108093,66.4,0.13764952,169.17999999999998,1.0,2,1.0 +317,c1cc2ncncc2cn1,c1c2nc(C#N)nc(C#N)c2c(N)nc1,0.604752,0.6047520041465759,112.27,0.22117291,196.173,1.0,2,1.0 +317,O=C1CCOc2ccc(=O)ccc21,c12c(ccc(=O)cc1)OCC([C@H](CO)O)C2=O,0.54931265,0.5493126511573792,83.83000000000001,0.16575201,236.22299999999998,1.0,2,1.0 +317,c1nc(NC2CC2)c2nc[nH]c2n1,n1cnc2n(O)c(C)nc2c1NC1CC1,0.5341122,0.5341122150421143,75.86,0.15236934,205.22099999999998,1.0,3,1.0 +317,O=C1COc2ccc(C(=O)NC3CCC3)cc2N1,C(NC1CCC1)(=O)c1cc2c(cc1)OCC(=O)N2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,246.266,1.0,3,1.0 +317,O=C1NCc2cccc3cnnc1c23,c12c3cccc1c(C#N)nnc2C(=O)NC3,0.5394502,0.5394502282142639,78.67,0.15698357,210.196,1.0,3,1.0 +317,O=C1NCCN1c1cc(=O)c2ccccc2n1C1CCC1,Nc1c2c(=O)cc(N3CCN(C)C3=O)n(C3(C#N)CCC3)c2ccc1,0.57159925,0.5715992450714111,95.36000000000001,0.1867563,337.38300000000015,0.9999995,4,1.0 +317,c1ccc2cnccc2c1,c1c(O)c2c(c(O)c1C#N)c(N)ncc2,0.5868368,0.5868368148803711,103.16,0.20209338,201.18499999999997,1.0,2,1.0 +327,c1ncn(C2CCC2)n1,n1([C@H]2[C@@H](O)[C@H](O)[C@]2(CO)O)cncn1,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.18200000000002,1.0,2,1.0 +327,O=C1NCCN1c1ccc2cnccc2n1,c12nc(N3CCN(C)C3=O)ccc1c(N)ncc2,0.533146,0.5331460237503052,75.35000000000001,0.1515439,243.27,1.0,3,1.0 +327,c1cn(C2CCC2)nn1,[C@H]1(O)[C@H](O)[C@](CO)(O)[C@H]1n1ccnn1,0.60349023,0.6034902334213257,111.63,0.21979141,201.18200000000002,1.0,2,1.0 +327,c1cnc2c3cnccc3n(C3CCC3)c2c1,OC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]1n1c2c(nccc2)c2c(N)nccc21,0.6549007,0.6549007296562195,137.64999999999998,0.28088364,316.31700000000006,1.0,4,1.0 +327,O=C1NCC[C@H]1C(=O)Nc1ccc2ccccc2n1,c1c2c(cc(C)c1)nc(NC(=O)[C@H]1C(=O)NCC1)cc2,0.52510744,0.5251074433326721,71.09,0.14479198,269.304,1.0,3,1.0 +327,O=C(Nc1ccccc1)c1cc2ccccc2o1,c1ccc2c(c1)oc(C(=O)Nc1ccc(C(=O)OCC)cc1)c2C,0.5203242,0.520324170589447,68.54,0.14087112,323.348,1.0,3,1.0 +327,O=C1COc2cc(Oc3cccnn3)ccc2N1,c12cc(Oc3nnc(C#N)cc3)ccc1NC(=O)CO2,0.57504714,0.5750471353530884,97.13000000000001,0.19015615,268.232,1.0,3,1.0 +327,c1cnc2c(NC3CC3)nccc2c1,c1(N)c2ccnc(NC3CC3)c2ncc1C#N,0.55660284,0.5566028356552124,87.62,0.17243929,225.25499999999997,1.0,3,1.0 +327,O=C1NCc2ccc3ccncc3c21,c1c2c(c3c(C#N)nc(C#N)cc3c1O)C(=O)NC2,0.5998846,0.5998846292495728,109.80000000000001,0.21587545,250.21699999999998,1.0,3,1.0 +327,O=c1ccn(C2CCC2)c2ccccc12,c1(C)c2c(n(C3(C#N)CCC3)ccc2=O)ccc1,0.4787068,0.47870680689811707,45.79,0.10970055,238.29,1.0,3,1.0 +338,C1CCNC1,N1[C@@H](CO)[C@@H](O)[C@H](O)C1(CO)CO,0.0,0.0,113.18,0.22314793,193.19899999999996,1.0,1,0.0 +338,c1ccc2cnccc2c1,c1c(C#N)c(O)c2c(c(N)ncc2O)c1N,0.63817275,0.6381727457046509,129.18,0.25990504,216.19999999999996,1.0,2,1.0 +338,O=C1c2ccccc2OCC1n1cncn1,n1(C2(C#N)COc3c(ccc(O)c3)C2=O)ncnc1,0.5826651,0.5826650857925415,101.03,0.19781396,256.221,1.0,3,1.0 +338,c1cc2cnncc2cn1,c1nc(N)c2c(C(F)(F)F)nnc(C#N)c2c1,0.55826217,0.5582621693611145,88.47999999999999,0.17398612,239.15999999999997,1.0,2,1.0 +338,c1ccc2nc(N3CCCC3)cnc2c1,C1CN(c2nc3c(cccc3)nc2C#N)CC1,0.49133402,0.4913340210914612,52.81,0.11861251,224.26699999999997,1.0,3,1.0 +338,O=C1COc2cc(Oc3ccccn3)ccc2N1,c1(C#N)cccc(Oc2cc3c(cc2)NC(=O)CO3)n1,0.5500995,0.5500994920730591,84.24,0.16646528,267.24399999999997,1.0,3,1.0 +338,c1cc2c(cn1)CCC2,Nc1c2c(c(N)nc1CS(=O)(=O)O)CCC2,0.6186334,0.6186333894729614,119.3,0.23675549,243.28799999999995,1.0,2,1.0 +338,O=c1[nH]nnn1C1C2CC(O2)C1n1cncn1,c1ncnn1C1C2CC(O2)C1n1nn[nH]c1=O,0.58752304,0.5875230431556702,103.50999999999999,0.20280313,235.207,1.0,5,1.0 +338,c1ccc(Nc2ncnc3c2ncn3C2CCC2)nc1,c1c(Nc2ncnc3c2ncn3[C@H]2[C@@](CO)(O)[C@@H](O)[C@@H]2O)ncc(C#N)c1,0.00043261208,0.0004326120833866298,173.23,0.3791368,369.34100000000007,2.1355018e-10,4,1.0 +338,c1c[nH+]c2cnccc2c1,c12c([n+]([O-])ccc1)c(N)ncc2,0.51530236,0.5153023600578308,65.85,0.13683161,161.164,1.0,2,1.0 +338,c1nc(NC2CC2)c2nn(C3CC3)nc2n1,n1(C2(C#N)CC2)nc2c(NC3CC3)ncnc2n1,0.56567365,0.5656736493110657,92.31,0.18100803,241.258,1.0,4,1.0 +350,c1nc(NC2CC2)c2c(n1)ncn2C1CCC1,C1CCC1(n1c2c(NC3CC3)ncnc2nc1)C#N,0.540879,0.5408790111541748,79.42,0.15823421,254.297,1.0,4,1.0 +350,c1cnc2cc(NC3CC3)nc(N3CCOCC3)c2c1,c1c(NC2CC2)nc(N2CCOCC2)c2c1nc(NCCO)cc2,0.54684,0.5468400120735168,82.54,0.16352376,329.40400000000005,1.0,4,1.0 +350,O=C(Nc1ccccc1)c1ccc2c(c1)OCCC2=O,C1C(=O)c2c(cc(C(Nc3cc(OC)ccc3)=O)cc2)OC1,0.5130332,0.5130332112312317,64.63,0.13503192,297.31000000000006,1.0,3,1.0 +350,c1ccc2ccccc2c1,c1cccc2c1c(C#N)c(N)c(C#N)c2C#N,0.57555413,0.5755541324615479,97.38999999999999,0.19065954,218.21899999999997,1.0,2,1.0 +350,O=c1ccc2ccoc2cc1,c12ccc(=O)ccc1oc(C(O)=O)c2C,0.51839834,0.5183983445167542,67.50999999999999,0.13931274,204.18099999999995,1.0,2,1.0 +350,O=C1CN(c2ccccn2)C(=O)N1,C1(=O)N(c2ccc(C(F)(F)F)cn2)CC(=O)N1,0.5087143,0.5087143182754517,62.300000000000004,0.13165031,245.15999999999997,1.0,2,1.0 +350,C1CCC2C(C1)CCC1CCCC12,C1(C#N)CCC2C1CCC1CC(O)CCC12,0.47555527,0.47555527091026306,44.019999999999996,0.107548155,219.32799999999997,1.0,3,1.0 +350,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,C1Oc2c(ccc(C(Nc3cccc(OC)c3)=O)c2)N(C)C1=O,0.51907104,0.5190710425376892,67.87,0.13985577,312.32500000000005,1.0,3,1.0 +350,c1nc(NC2CC2)c2ncn(C3OC3n3cnnn3)c2n1,c12ncnc(NC3CC3)c1ncn2C1C(CO)(n2nnnc2)O1,0.6437274,0.6437274217605591,131.98999999999998,0.266751,315.297,1.0,5,1.0 +350,c1ccc2nnccc2c1,c1(C#N)c(O)c2c(N)cc(O)cc2nn1,0.6122117,0.6122117042541504,116.05,0.2294589,202.173,1.0,2,1.0 +350,O=C1COc2cc(-c3ccc(-n4cnnn4)cc3)ccc2N1,c1nnnn1-c1ccc(-c2ccc3c(c2)OCC(=O)N3)c(OC)c1,0.5634447,0.5634446740150452,91.16000000000001,0.17887671,323.312,1.0,4,1.0 +350,c1cn(C2CCC2)nn1,[C@@H]1(n2nncc2)[C@@](O)(CO)[C@@H](O)[C@@H]1O,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.182,1.0,2,1.0 +359,O=C1NCC[C@H]1n1c(=O)ccc2ccccc2c1=O,[C@H]1(n2c(=O)ccc3c(cccc3)c2=O)C(=O)NCC1,0.5196319,0.5196319222450256,68.17,0.14030965,256.26099999999997,1.0,3,1.0 +359,O=C1COc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,C1Oc2c(ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)c2)N(C)C1=O,0.15875147,0.1587514728307724,96.97,0.18984689,353.33400000000006,0.021074137,4,1.0 +359,O=C1COc2cc(C(=O)NCc3ccccc3)ccc2N1,c1cc2c(cc1C(NCc1ccccc1)=O)OCC(=O)N2,0.5182489,0.5182489156723022,67.42999999999999,0.13919231,282.299,1.0,3,1.0 +359,c1cnc2nnccc2c1,n1c(N)ccc2c(O)c(C#N)nnc21,0.5977388,0.5977388024330139,108.71000000000001,0.21356712,187.16199999999998,1.0,2,1.0 +359,c1cnc2c(c1)c1ccncc1n2C1CCC1,OC[C@@]1(NO)[C@@H](O)[C@H](O)[C@H]1n1c2c(ccnc2N)c2c(N(C)C)ccnc12,5.8713667e-05,5.8713667385745794e-05,152.92000000000002,0.3211922,374.4010000000001,6.301626e-13,4,1.0 +359,O=C1C=CC2Cc3c([nH]c4ccccc34)CC(=O)C2C1,C1(C)=CC(=O)CC2C1Cc1c([nH]c3ccccc31)[C@@H](O)C2=O,0.52336043,0.5233604311943054,70.16,0.14335161,295.3380000000001,1.0,4,1.0 +359,c1cc2ncnc(NC3CC3)c2nn1,c1(C#N)c(N)c2c(c(NC3CC3)ncn2)nn1,0.6069808,0.6069808006286621,113.4,0.2236273,227.231,1.0,3,1.0 +359,c1cnc2c(NC3CC3)ncnc2n1,c1(NC2CC2)ncnc2c1nc(C)c(O)n2,0.54929346,0.5492934584617615,83.82000000000001,0.16573465,217.232,1.0,3,1.0 +359,c1ccc2[nH+]cncc2c1,N#Cc1[n+]([O-])c2c(cccc2)c(C)n1,0.5111587,0.5111587047576904,63.62,0.13355717,185.18599999999998,1.0,2,1.0 +371,c1cc2cnccc2cn1,c1(O)c2c(c(N)ncc2)c(C)c(C#N)n1,0.5724948,0.5724948048591614,95.82000000000001,0.18763535,200.201,1.0,2,1.0 +371,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,N(C(=O)c1cc2c(cc1)NC(=O)CO2)c1ccc(C(F)(F)F)cc1,0.5182489,0.0,67.43,0.13919231,336.26899999999995,0.9999999,3,1.0 +371,c1cn(C2CCC2)nn1,O[C@H]1[C@H](O)[C@@H](n2nncc2)[C@@]1(O)CO,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.18200000000002,1.0,2,1.0 +371,c1ccc2ncccc2c1,c12ncc(C#N)c(O)c1cc(O)cc2,0.5365408,0.5365408062934875,77.14,0.15445726,186.17000000000002,1.0,2,1.0 +371,c1cc2c(NC3CC3)cncc2cn1,N(C1CC1)c1c2c(O)c(C#N)nc(N)c2cnc1N,0.6474414,0.6474413871765137,133.87,0.27139473,256.269,1.0,3,1.0 +371,c1ccc2c(Oc3ncnc4ccccc34)nncc2c1,c12c(cccc1)nc(C#N)nc2Oc1nnc(C#N)c2ccccc12,0.59706974,0.5970697402954102,108.37,0.21285078,324.30300000000005,1.0,4,1.0 +371,c1ccc2ccccc2c1,c1(N)ccc2c(c1)c(C#N)c(N)c(C#N)c2C#N,0.6267606,0.6267606019973755,123.41,0.24620967,233.23399999999998,1.0,2,1.0 +371,c1ccc2cnccc2c1,c12c(C#N)c(N)c(C#N)cc1c(N)ncc2,0.60522527,0.0,112.50999999999999,0.22169259,209.21200000000002,1.0,2,1.0 +371,O=C1c2ccc(=O)ccc2OCC1n1cncn1,C1(=O)C(n2cncn2)COc2ccc(=O)ccc21,0.5307434,0.530743420124054,74.08000000000001,0.14950438,243.222,1.0,3,1.0 +371,O=c1[nH]nnn1C1C2OC2C1n1cncn1,C(O)C1(n2c(=O)[nH]nn2)C(n2cncn2)C2C1O2,0.63394064,0.6339406371116638,127.03999999999999,0.25476852,251.20600000000005,1.0,4,1.0 +371,O=C1c2ccccc2OCN1c1ccccc1,C1(=O)N(c2ccc(O)cc2)COc2ccc(N=O)cc21,0.54045975,0.5404597520828247,79.20000000000002,0.15786652,270.24399999999997,1.0,3,1.0 +371,C1COC2CCC2C1,O[C@H]1COC2C(C1)C[C@@H]2O,0.48569703,0.48569703102111816,49.69,0.11457672,144.17,1.0,2,1.0 +377,c1nc(NC2CC2)c2ccn(C3OC3n3cnnn3)c2n1,C1(n2c3c(cc2)c(NC2CC2)ncn3)C(CO)(n2nnnc2)O1,0.61823803,0.6182380318641663,119.10000000000001,0.23630188,314.30899999999997,1.0,5,1.0 +377,c1cnc2nnccc2c1,N#Cc1c(O)c2c(nn1)nc(N)cc2N,0.6491395,0.6491395235061646,134.73,0.27353582,202.17699999999996,1.0,2,1.0 +377,c1ncn(C2CCC3OCC3O2)n1,[C@@H]1(O)C(n2cncn2)OC2C(C1)OC2,0.52193487,0.5219348669052124,69.4,0.14218342,197.194,1.0,3,1.0 +377,O=c1[nH]nnn1C1CCC1n1cnnn1,OC1C(n2nn[nH]c2=O)C(CO)(n2cnnn2)C1O,0.71360797,0.7136079668998718,167.85999999999999,0.3633951,270.209,1.0,3,1.0 +377,c1cnc2c(NC3CC3)nc(NC3CC3)cc2c1,c1(C#N)c(C)c(N)c2c(c(NC3CC3)nc(NC3CC3)c2)n1,0.5799663,0.5799663066864014,99.65,0.19507802,294.362,1.0,4,1.0 +377,O=C1CCC(=O)c2c1[nH]c(=O)c1ccccc21,c1ccc2c3c([nH]c(=O)c2c1)C(=O)C(C)CC3=O,0.51744616,0.5174461603164673,67.0,0.13854648,241.24599999999995,1.0,3,1.0 +385,c1cnnc(Oc2nncc3ccccc23)c1,c1c(C#N)nnc(Oc2c3ccccc3c(C#N)nn2)c1,0.59706974,0.5970697402954102,108.37,0.21285078,274.243,1.0,3,1.0 +385,c1cc2c(NC3CC3)cc(NC3CC3)nc2cn1,Nc1c2c(ccn1)c(NC1CC1)cc(NC1CC1)n2,0.5341122,0.5341122150421143,75.86,0.15236934,255.32499999999996,1.0,4,1.0 +385,O=C1CCCN1,N(O)C(C[C@H]1C(=O)NCC1)=O,0.0,0.0,78.43,0.15658508,158.15699999999995,1.0,1,0.0 +385,c1ccc2ncncc2c1,n1c(N)c2c(N)c(CO)c(O)cc2nc1C#N,0.6636042,0.663604199886322,142.07,0.29223177,231.215,1.0,2,1.0 +385,O=c1[nH]nnn1C1CCC1n1cccn1,c1ccn(C2C(O)C(O)C2n2nn[nH]c2=O)n1,0.6236753,0.6236752867698669,121.84999999999998,0.24259152,238.207,1.0,3,1.0 +385,O=C1COc2ccc(NC(=O)c3ccccc3)cc2N1,Fc1c(C(Nc2cc3c(cc2)OCC(=O)N3)=O)cccc1,0.5182489,0.5182489156723022,67.43,0.13919231,286.262,1.0,3,1.0 +385,c1nncn1C1CCC1,n1ncn([C@@H]2[C@@H](O)[C@H](O)[C@]2(CO)O)c1,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.18199999999996,1.0,2,1.0 +385,c1ccc2cnncc2c1,c1(C)c2c(c(N)cc(C#N)c2O)c(N)nn1,0.6236555,0.6236554980278015,121.84,0.24256845,215.21599999999998,1.0,2,1.0 +395,c1nc(NC2CC2)c2ncnc(NC3CC3)c2n1,n1c2c(ncnc2NC2CC2)c(NC2CC2)nc1C#N,0.57949734,0.5794973373413086,99.41,0.19460514,267.29599999999994,1.0,4,1.0 +395,O=C1COc2cc(-c3ccc(-n4cnnn4)cc3)ccc2N1,O=C1Nc2ccc(-c3c(OC)cc(-n4cnnn4)cc3)c(OC)c2OC1,0.16035482,0.1603548228740692,100.39,0.19654153,353.33800000000014,0.020979341,4,1.0 +395,c1cc2c(cn1)CCO2,Nc1c2c(c(O)c(C#N)n1)OCC2,0.5653827,0.565382719039917,92.16,0.18072891,177.16299999999995,1.0,2,1.0 +395,c1nc(NC2CC2)c2c(n1)ncn2C1CCC1,O[C@H]1[C@H](O)[C@](CO)(O)[C@@H]1n1cnc2ncnc(NC3CC3)c12,0.65273136,0.6527313590049744,136.54999999999998,0.27810153,307.3100000000001,1.0,4,1.0 +395,O=c1[nH]nnn1C1CCCC1n1cnnc1,c1n(C2C(O)C(O)[C@H](O)C2n2nn[nH]c2=O)cnn1,0.68882346,0.6888234615325928,154.96999999999997,0.32683143,269.221,1.0,3,1.0 +395,c1cnc2ccncc2c1,Nc1nccc2ncc(C#N)c(O)c12,0.5724948,0.5724948048591614,95.82000000000001,0.18763535,186.17399999999998,1.0,2,1.0 +395,O=C1OCc2ccncc21,Nc1c2c(c(N)nc1CO)C(=O)OC2,0.60315514,0.6031551361083984,111.46000000000002,0.2194255,195.178,1.0,2,1.0 +395,c1c(NC2CC2)nc(NC2CC2)c2c1ncn2C1CCC1,C1C(Nc2nc(NC3CC3)cc3c2n(C2(C#N)CCC2)cn3)C1,0.53924084,0.539240837097168,78.56,0.15680082,308.38900000000007,1.0,5,1.0 +395,c1ccc2c(Oc3nncc4ccccc34)nncc2c1,C(#N)c1nnc(Oc2nnc(C#N)c3ccccc32)c2ccccc12,0.59706974,0.5970697402954102,108.37,0.21285078,324.30300000000005,1.0,4,1.0 +395,O=C1c2ccccc2OCC1Cc1ccccc1,O=C(O)C1(Cc2ccc(OC)cc2)COc2ccc(N=O)cc2C1=O,0.58506435,0.5850643515586853,102.25999999999999,0.20027679,341.3190000000001,0.99995434,3,1.0 +406,c1ccc2c(Oc3ccc4ccncc4n3)nncc2c1,c1c(Oc2c3c(c(C#N)nn2)cccc3)nc2c(N)nccc2c1,0.6014604,0.6014603972434998,110.6,0.2175811,314.30800000000005,1.0,4,1.0 +406,c1ncn(C2CCCO2)n1,n1(C2[C@@H](O)[C@H](O)C(CO)(CO)O2)cncn1,0.6217176,0.6217175722122192,120.86000000000001,0.24031422,231.208,1.0,2,1.0 +406,c1ccc2ncccc2c1,n1c(C#N)ccc2c(C#N)c(N)c(C#N)c(C#N)c12,0.6478364,0.6478363871574402,134.07,0.2718917,244.21699999999996,1.0,2,1.0 +406,c1cn(C2CCCC2)nn1,O=C(O)[C@@]1(O)CC(O)C(O)[C@@H]1n1ccnn1,0.63722354,0.6372235417366028,128.70000000000002,0.2587471,229.19200000000004,1.0,2,1.0 +406,O=C1OCc2ccccc21,O=C1OCc2c(N)c(C)c(CO)c(O)c21,0.5665855,0.5665854811668396,92.78,0.18188475,209.201,1.0,2,1.0 +406,c1ccc2c(Oc3nncc4ccccc34)nccc2c1,N#Cc1c(C#N)c2c(cccc2)c(Oc2c3ccccc3c(C#N)nn2)n1,0.59121037,0.5912103652954102,119.27,0.2366874,348.32500000000005,0.8730739,4,1.0 +406,c1ccc2c(c1)ncc1ccnnc12,c12c(O)c(C#N)nnc1c1c(cccc1)nc2,0.5471273,0.5471273064613342,82.69,0.16378161,222.20700000000005,1.0,3,1.0 +406,O=C1OCc2c1ncc1c2CCC1,c12nc(N)c3c(c1COC2=O)CCC3,0.51411134,0.514111340045929,65.21000000000001,0.135885,190.20199999999994,1.0,3,1.0 +406,c1cc2cnccc2cn1,c1(C#N)c(O)c2c(N)nccc2c(N)n1,0.6236555,0.6236554980278015,121.83999999999999,0.24256845,201.189,1.0,2,1.0 +406,c1cc2cnncc2cn1,c12c(c(N)nc(C#N)c1C)c(N)nnc2C,0.6091514,0.6091514229774475,114.5,0.22603507,214.232,1.0,2,1.0 +406,c1ccc2c(NC3CC3)n(C3CCC3)nc2c1,c1(NC2CC2)c2c(c(N)c(CO)c(C)c2O)nn1C1(C#N)CCC1,0.62025446,0.6202544569969177,120.12,0.23862155,327.38800000000015,1.0,4,1.0 +416,c1cc2cncnc2cn1,c1(C#N)nc2c(N)nccc2c(N)n1,0.6091514,0.6091514229774475,114.5,0.22603507,186.178,1.0,2,1.0 +416,O=C1CCC(=O)c2ncccc21,CC(c1c(O)c(CO)c2c(n1)C(=O)C(C)CC2=O)C,0.55635214,0.5563521385192871,87.49000000000001,0.17220642,263.29299999999995,1.0,2,1.0 +416,c1nc(NC2CC2)n2nccc2n1,c1(NC2CC2)ncnc2c(O)c(C#N)nn12,0.5789503,0.5789502859115601,99.13000000000001,0.19405454,216.204,1.0,3,1.0 +416,c1nc(NC2CC2)c2c(n1)ncn2C1CCCO1,O[C@H]1[C@H](O)C(n2cnc3ncnc(NC4CC4)c23)OC1(CO)CO,0.67088884,0.6708888411521912,145.78,0.30196175,337.3360000000001,0.9999995,4,1.0 +416,c1cnc(Oc2ccc3cnccc3n2)cn1,N#Cc1c2c(ccc(Oc3c(C#N)nccn3)n2)c(N)nc1,0.64846826,0.6484682559967041,134.39,0.2726881,289.258,1.0,3,1.0 +416,c1cc2c(ccn2C2CCC2)cn1,[C@]1(O)(CO)[C@@H](O)[C@H](O)[C@H]1n1ccc2c(N)nccc21,0.6294309,0.629430890083313,124.75999999999999,0.24936995,265.269,1.0,3,1.0 +416,c1nc(NC2CC2)c2c(n1)c1c(NC3CC3)ncnc1n2C1CCC1,c12n(C3(C#N)CCC3)c3c(c1c(NC1CC1)ncn2)ncnc3NC1CC1,0.0,0.0,104.34,0.20449372,360.4250000000001,6.1305204e-06,6,0.0 +416,O=c1nccc2n1CCC2,n12c(ccnc1=O)[C@@H](O)[C@@H](O)C2,0.533146,0.5331460237503052,75.35000000000001,0.1515439,168.152,1.0,2,1.0 +416,O=S(=O)(NC1COC2C(Oc3ccccc3)C12)C1CC1,O1C2C(Oc3cc(SC(F)(F)F)ccc3)C2C(NS(=O)(=O)C2CC2)C1,0.0,0.0,64.63,0.13503192,395.42400000000015,0.0,4,1.0 +416,c1cnc2ccncc2c1,c1(O)c(CO)c(O)c2c(N)nccc2n1,0.6051858,0.6051858067512512,112.49,0.22164924,207.18899999999996,1.0,2,1.0 +423,c1ccc2nnccc2c1,c1(N)ccc2c(c(O)c(C#N)nn2)c1,0.5724948,0.5724948048591614,95.82,0.18763535,186.174,1.0,2,1.0 +423,c1cn(C2CCC2)nn1,[C@@H]1(O)[C@@H](n2ccnn2)[C@](O)(C(O)=O)[C@H]1O,0.63722354,0.6372235417366028,128.7,0.2587471,215.16500000000002,1.0,2,1.0 +423,c1ncn(C2CCC2)n1,n1([C@H]2[C@@H](O)[C@H](O)[C@]2(O)CO)cncn1,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.182,1.0,2,1.0 +423,c1cc2c(cn1)ncn2C1CCC1,[C@H]1(O)[C@H](O)[C@@](CO)(O)[C@H]1n1c2c(c(N)ncc2)nc1,0.6549007,0.6549007296562195,137.64999999999998,0.28088364,266.257,1.0,3,1.0 +423,c1cn(C2CCC2)nn1,OCC1(O)[C@@H](O)[C@H](O)[C@@H]1n1ccnn1,0.60349023,0.6034902334213257,111.63,0.21979141,201.18200000000002,1.0,2,1.0 +423,c1cnc2ccnnc2c1,c1(O)c(CO)nc2c(O)c(C#N)nnc2c1N,0.6775249,0.6775249242782593,149.17000000000002,0.31101108,233.18699999999998,1.0,2,1.0 +423,O=c1[nH]nnn1C1COC1n1nnc2c(NC3CC3)ncnc21,n1n(C2(CO)OC(O)C2n2c(=O)[nH]nn2)c2ncnc(NC3CC3)c2n1,0.0065672775,0.006567277479916811,181.77999999999997,0.40472165,362.3100000000001,6.998415e-07,5,1.0 +429,O=C(COC(=O)c1ccccc1)Nc1ccnc2cnccc12,C(C(Nc1c2c(c(N)ncc2)nc(C#N)c1C)=O)OC(c1ccc(F)cc1)=O,8.230405e-06,8.230405001086183e-06,130.99,0.2643016,379.3510000000001,2.1094237e-15,3,1.0 +429,c1cc2c(cn1)COC2,C1c2c(c(O)c(C#N)nc2N)CO1,0.5653827,0.565382719039917,92.16,0.18072891,177.16299999999995,1.0,2,1.0 +429,c1cc2cncnc2c(NC2CC2)n1,c1(NC2CC2)c2nc(C#N)nc(N)c2ccn1,0.58164775,0.5816477537155151,100.51,0.19677964,226.243,1.0,3,1.0 +429,c1cnc(Oc2ncc3ccncc3n2)cn1,n1c(C#N)cnc(Oc2nc3c(N)nccc3c(N)n2)c1C,0.6781893,0.6781892776489258,149.51,0.31192687,294.278,1.0,3,1.0 +429,c1nc(NC2CC2)c2ncn(C3CCC3)c2n1,n1c2c(n([C@H]3[C@@](C)(O)[C@@H](O)[C@@H]3O)c1)ncnc2NC1CC1,0.612745,0.6127449870109558,116.32000000000001,0.23005901,291.3110000000001,1.0,4,1.0 +429,c1ccccc1,C(#N)c1c(C#N)c(N)c(C#N)c(C#N)c1C#N,0.0,0.0,144.96999999999997,0.29982176,218.179,1.0,1,0.0 +439,O=c1[nH]nnn1C1CCC1n1nn[nH]c1=O,C(C1(n2c(=O)[nH]nn2)C(n2nn[nH]c2=O)C(O)C1O)O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +439,c1cc2c(cn1)COC2,C(c1nc(N)c2c(c1N)COC2)#N,0.5766465,0.5766465067863464,97.94999999999999,0.1917472,176.17899999999997,1.0,2,1.0 +439,c1ccc2c(Oc3nncc4ccccc34)cncc2c1,N#Cc1nc(C#N)c2c(cccc2)c1Oc1c2ccccc2c(C#N)nn1,0.59121037,0.5912103652954102,119.27000000000001,0.2366874,348.3250000000001,0.8730739,4,1.0 +439,O=C1CCCN1,C([C@H]1C(=O)NCC1)O,0.0,0.0,49.33,0.11411882,115.13199999999999,1.0,1,0.0 +439,c1ncc2cnncc2c1NC1CC1,C1C(Nc2c3c(c(N)nc2C#N)c(C)nnc3N)(C#N)C1,0.67977107,0.6797710657119751,150.32,0.3141145,280.295,1.0,3,1.0 +439,c1ccc2nnccc2c1,c1(N)c2c(ccc1)c(O)c(C#N)nn2,0.5724948,0.5724948048591614,95.82,0.18763535,186.17399999999998,1.0,2,1.0 +439,c1ncn(C2CCC2)n1,[C@H]1(O)[C@H](O)[C@H](n2cncn2)C1(CO)O,0.60349023,0.6034902334213257,111.63000000000001,0.21979141,201.182,1.0,2,1.0 +439,O=c1[nH]nnn1C1CCC1n1cncn1,n1nn(C2(CO)C(n3ncnc3)C(O)C2O)c(=O)[nH]1,0.68882346,0.6888234615325928,154.97,0.32683143,269.221,1.0,3,1.0 +439,O=C1c2ccccc2OCC1n1cnnn1,n1nncn1C1(C#N)COc2c(ccc(O)c2)C1=O,0.6080068,0.6080067753791809,113.92000000000002,0.22476323,257.209,1.0,3,1.0 +439,c1cc2ccncc2cn1,n1c(C#N)c(O)c2c(c(N)ncc2)c1N,0.6236555,0.6236554980278015,121.83999999999999,0.24256845,201.18899999999996,1.0,2,1.0 +451,c1ncn(C2CC(n3cncn3)O2)n1,c1ncnn1C1(CO)OC(Cl)(n2ncnc2)C1O,0.60246533,0.6024653315544128,111.11,0.21867351,272.652,1.0,3,1.0 +451,O=c1c2cncnc2ncn1C1CCCO1,Nc1c2c(ncn1)ncn(C1OC(CO)(CO)[C@@H](O)[C@@H]1O)c2=O,0.7305309,0.7305309176445007,176.84,0.3898664,325.281,1.0,3,1.0 +451,c1cc2cnn(C3CCCO3)c2cn1,O1C(CO)(CO)[C@@H](O)[C@H](O)C1n1nc(CO)c2ccnc(N)c12,0.71218055,0.7121805548667908,167.11000000000004,0.36121878,326.3090000000001,1.0,3,1.0 +451,c1nc(NC2CC2)c2ncn(C3CCC3)c2n1,n1c2c(NC3CC3)ncnc2n([C@@H]2[C@@H](O)[C@H](O)[C@@]2(CO)O)c1,0.65273136,0.6527313590049744,136.55,0.27810153,307.31000000000006,1.0,4,1.0 +451,O=c1[nH]nnn1C1CC2OC1C2n1cnnn1,n1n(C2C3OC(C3(n3nnnc3)CO)C2)c(=O)[nH]n1,0.65288913,0.6528891324996948,136.63,0.2783033,266.221,1.0,5,1.0 +451,O=S(=O)(NCC1CC1)C1CC1,S(N[C@H](CO)C1CC1)(C1CC1)(=O)=O,0.5163271,0.5163270831108093,66.4,0.13764952,205.27899999999997,1.0,2,1.0 +451,O=C(COC(=O)c1ccccc1)Nc1ccccc1,c1(N)ccc(NC(COC(=O)c2ccc(F)cc2)=O)cc1,0.544697,0.5446969866752625,81.41999999999999,0.16160877,288.278,1.0,2,1.0 +451,c1ccc2cnccc2c1,c12c(N)nc(C#N)cc1c(O)cc(C#N)c2O,0.6337626,0.0,126.95,0.25455394,226.195,1.0,2,1.0 +451,c1ccc2cnccc2c1,C(#N)c1c(O)c2c(c(O)c1C#N)ccnc2N,0.6337626,0.0,126.94999999999999,0.25455394,226.19499999999996,1.0,2,1.0 +451,c1cc2cnncc2cn1,Nc1nc(C#N)c(O)c2c(N)nnc(C)c12,0.6491395,0.6491395235061646,134.73,0.27353582,216.20399999999998,1.0,2,1.0 +451,c1cc2ncn(C3CCC3)c2cn1,n1([C@H]2[C@@](O)(CO)[C@@H](O)[C@@H]2O)cnc2ccnc(N)c12,0.6549007,0.6549007296562195,137.65,0.28088364,266.257,1.0,3,1.0 +451,O=c1[nH]nnn1C1CCC1,[C@@H]1(n2c(=O)[nH]nn2)[C@@H](O)[C@H](O)C1(CO)O,0.66835845,0.6683584451675415,144.49,0.29855773,218.16899999999998,1.0,2,1.0 +460,O=C1CC1n1nc2c(NC3CC3)ncnc2c1NC1CC1,c1(NC2CC2)c2nn(C3(C#N)C(=O)C3)c(NC3CC3)c2ncn1,0.5973649,0.5973649024963379,108.52000000000001,0.2131666,309.333,1.0,5,1.0 +460,c1nc(NC2CC2)c2ncn(C3CCCO3)c2n1,OCC1(CO)OC(n2cnc3c2ncnc3NC2CC2)C(O)C1O,0.67088884,0.6708888411521912,145.78,0.30196175,337.3360000000001,0.9999995,4,1.0 +460,c1ncn(C2CC3(n4cncn4)OC2O3)n1,c1n(C2C3OC(O3)(n3cncn3)C2O)ncn1,0.5808655,0.5808655023574829,100.11,0.19598679,236.19100000000003,1.0,5,1.0 +460,O=c1[nH]nnn1C1CC(n2cnnn2)O1,n1nn(C2(CO)OC(CO)(n3cnnn3)C2O)c(=O)[nH]1,0.7309973,0.7309973239898682,177.09,0.39061356,286.208,1.0,3,1.0 +460,O=C1NCC1n1ccc(=O)c2cnccc21,C(C1(n2c3c(c(=O)cc2)c(N)ncc3)C(=O)NC1)#N,0.60776997,0.6077699661254883,113.79999999999998,0.22450073,255.23699999999997,1.0,3,1.0 +460,c1cn(C2CCC2)nn1,OC[C@]1(O)[C@@H](F)[C@H](O)[C@H]1n1nncc1,0.5639096,0.0,91.4,0.17931989,203.17300000000003,1.0,2,1.0 +460,c1cc2ccncc2cn1,N#Cc1nc(N)c2c(c1O)c(O)c(C#N)nc2N,0.7097971,0.7097970843315125,165.86000000000004,0.35760424,242.198,1.0,2,1.0 +460,C1CC2COCC2C1,CC1(CO)[C@@H](O)[C@H](O)C2COCC12,0.52291006,0.5229100584983826,69.92,0.14298186,188.22299999999996,1.0,2,1.0 +460,c1cnnc(Oc2cnnc3ccccc23)c1,N#Cc1nnc2c(ccc(O)c2)c1Oc1ccc(C#N)nn1,0.63702583,0.6370258331298828,128.6,0.2585063,290.24199999999996,1.0,3,1.0 +468,c1ncn(C2C3CCC2(n2cncn2)CO3)n1,C12C(O)C(O)C(n3cncn3)(CO1)C2n1ncnc1,0.60246533,0.6024653315544128,111.11000000000001,0.21867351,264.245,1.0,4,1.0 +468,c1nnnn1C1OCC2CCCC21,[C@@H]1(O)C2C(CCC2)C(n2cnnn2)O1,0.52881753,0.5288175344467163,73.06,0.14788276,196.21000000000004,1.0,3,1.0 +468,c1nc(NC2CC2)c2c(n1)ncn2C1CCCO1,C1C(Nc2c3c(ncn2)ncn3C2OC(CO)(CO)C(O)C2O)C1,0.67088884,0.6708888411521912,145.78,0.30196175,337.336,0.9999995,4,1.0 +468,O=c1c2cncnc2ncn1C1CCC1n1cnnn1,c1nc2ncn(C3C(CO)(n4cnnn4)C(O)C3O)c(=O)c2c(N)n1,0.74556327,0.745563268661499,190.98000000000002,0.43283796,347.29500000000013,0.95747656,4,1.0 +468,O=C1NCC1n1c(=O)ccc2cnccc21,Nc1c2c(N)nccc2n(C2(C#N)C(=O)NC2)c(=O)c1,0.65917665,0.6591766476631165,139.82,0.2864214,270.252,1.0,3,1.0 +468,c1ncn(C2COC2n2cnnn2)n1,n1cncn1C1C(CO)(n2cnnn2)OC1O,0.6279276,0.6279276013374329,124.0,0.2475875,239.195,1.0,3,1.0 +468,c1nnnn1C1OC2CCCC21,c1n(C2(C#N)C3C(O2)CCC3)nnn1,0.5355536,0.5355535745620728,76.62,0.15360622,191.19399999999996,1.0,3,1.0 +468,c1cnc2ncncc2c1,c1(O)cnc2nc(C#N)nc(N)c2c1N,0.6491395,0.6491395235061646,134.73000000000002,0.27353582,202.17699999999996,1.0,2,1.0 +475,c1ncn(C2CCOC2)n1,n1cncn1C1C(O)(C#N)OC(CO)(CO)[C@@H]1O,0.66867244,0.6686724424362183,144.65,0.29897872,256.21799999999996,1.0,2,1.0 +475,c1cc2ccnnc2cn1,n1c2c(N)nccc2c(N)c(C#N)n1,0.6091514,0.6091514229774475,114.49999999999999,0.22603507,186.17799999999997,1.0,2,1.0 +475,c1ncn(C2OC2n2cnnn2)n1,c1ncnn1C1(C#N)OC1(CO)n1nnnc1,0.6414941,0.64149409532547,130.86,0.26398426,234.179,1.0,3,1.0 +475,O=c1[nH]nnn1C1CCCC1n1ccnn1,C1(n2nncc2)C(O)C(O)C(O)C1n1nn[nH]c1=O,0.68882346,0.6888234615325928,154.97,0.32683143,269.221,1.0,3,1.0 +475,c1ccc2nnccc2c1,c1(C)c2c(C#N)c(N)c(C#N)c(C#N)c2nnc1C#N,0.6732012,0.6732012033462524,146.95999999999998,0.30509472,259.23199999999997,1.0,2,1.0 +475,c1ccc2cnccc2c1,O(C)c1cc2c(C#N)c(C#N)nc(N)c2cc1,0.5723001,0.0,95.71999999999998,0.18744397,224.223,1.0,2,1.0 +475,O=C(COC(=O)c1ccccc1)Nc1ccccc1,c1(F)ccc(C(OCC(Nc2ccccc2N)=O)=O)cc1,0.544697,0.5446969866752625,81.41999999999999,0.16160877,288.278,1.0,2,1.0 +485,O=c1c2cncnc2ncn1C1CCC1,n1([C@@H]2C(CO)(O)[C@@H](O)[C@@H]2O)c(=O)c2c(N)ncnc2nc1,0.7131324,0.713132381439209,167.61,0.36266902,295.255,1.0,3,1.0 +485,O=c1[nH]nnn1C1CC2OCC1C2n1cnnn1,n1nnn(C2C3(CO)C(n4nn[nH]c4=O)C(O)C2OC3O)c1,0.7309973,0.7309973239898682,177.08999999999995,0.39061356,312.24600000000004,1.0,4,1.0 +485,O=C1COc2cc(C(=O)Nc3ccccc3)ccc2N1,c1(C#N)ccc(NC(c2cc3c(cc2)NC(=O)CO3)=O)cc1,0.5635609,0.0,91.22,0.17898743,293.282,1.0,3,1.0 +485,c1nc(NC2CC2)c2c(n1)ncn2C1CCCC1n1cnnn1,n1n(C2[C@@H](O)C(O)C(O)C2n2c3c(nc2)ncnc3NC2CC2)cnn1,0.019309368,0.01930936798453331,159.91999999999996,0.34065393,359.35000000000014,2.1134443e-05,5,1.0 +485,c1ccc2cnccc2c1,c1cc(O)c(N)c2c(N)nc(C#N)c(O)c12,0.63817275,0.0,129.17999999999998,0.25990504,216.2,1.0,2,1.0 +485,c1ccc2cnncc2c1,c1(N)cc(C#N)c(O)c2c(N)nnc(C)c12,0.6236555,0.6236554980278015,121.84,0.24256845,215.21599999999998,1.0,2,1.0 +485,c1cnc2ccncc2c1,c12c(O)c(C#N)cnc1c(O)c(C#N)nc2N,0.65921605,0.659216046333313,139.84,0.28647274,227.183,1.0,2,1.0 +485,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,n1[nH]c(=O)n(C2C(O)C(O)C(O)C2n2nn[nH]c2=O)n1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.2080000000001,1.0,3,1.0 +485,O=c1c2c(NC3CC3)ncnc2ncn1C1CCCO1,C1CC1Nc1ncnc2ncn(C3OC(CO)(CO)[C@@H](O)[C@@H]3O)c(=O)c21,0.0019495224,0.0019495224114507437,162.85,0.34896725,365.34600000000006,2.1232443e-08,4,1.0 +485,c1cc2cnccc2cn1,n1c(C#N)c(N)c2c(N)nc(C#N)c(O)c2c1,0.6705949,0.6705948710441589,145.63,0.3015648,226.199,1.0,2,1.0 +491,O=c1ccn(C2CCCO2)c2ccncc12,C1(O)C(n2ccc(=O)c3c(N)nccc32)OC(CO)(CO)[C@H]1O,0.6812149,0.6812149286270142,151.06,0.31612033,323.305,1.0,3,1.0 +491,O=C(COC(=O)c1ccccc1)Nc1ccccc1,c1(C#N)cccc(NC(=O)COC(c2ccc(F)cc2)=O)c1,0.5404407,0.5404406785964966,79.19,0.15784982,298.27299999999997,1.0,2,1.0 +491,O=c1[nH]nnn1C1CC2OC2C1n1nn[nH]c1=O,[nH]1nnn(C2C(n3c(=O)[nH]nn3)C3OC3C2O)c1=O,0.6983618,0.6983618140220642,159.89999999999998,0.3405975,268.19300000000004,1.0,4,1.0 +491,c1cnc2cnccc2c1,Oc1cc(N)c2c(O)c(C#N)nc(N)c2n1,0.6636042,0.663604199886322,142.07,0.29223177,217.188,1.0,2,1.0 +491,c1cc2cnccc2cn1,n1c(N)c2c(O)c(C#N)nc(N)c2c(O)c1C#N,0.7097971,0.7097970843315125,165.85999999999999,0.35760424,242.19799999999995,1.0,2,1.0 +491,O=c1[nH]nnn1C1CCCC1n1cncn1,n1nn(C2C(O)C(O)C(O)C2n2ncnc2)c(=O)[nH]1,0.68882346,0.6888234615325928,154.97,0.32683143,269.22099999999995,1.0,3,1.0 +498,c1ccc2cnccc2c1,Nc1cc(C#N)c(O)c2c(O)c(C#N)nc(N)c12,0.68493605,0.0,152.97,0.32132915,241.20999999999998,1.0,2,1.0 +498,O=c1c2cncnc2ncn1C1CCC1n1nn[nH]c1=O,n1cn(C2C(CO)(n3c(=O)[nH]nn3)C(O)C2O)c(=O)c2c(N)ncnc12,0.0048147533,0.00481475330889225,210.95,0.49513334,363.29400000000015,2.2542388e-07,4,1.0 +498,O=c1[nH]nnn1C1CC2(n3cncn3)CC1O2,C12(CO)C(O)C(n3cncn3)(CC1n1nn[nH]c1=O)O2,0.6673376,0.6673375964164734,143.96999999999997,0.2971918,281.2320000000001,1.0,5,1.0 +498,O=c1[nH]nnn1C1COC1n1nn[nH]c1=O,O=c1n(C2C(n3c(=O)[nH]nn3)(CO)OC2O)nn[nH]1,0.73051226,0.730512261390686,176.83,0.38983655,272.181,1.0,3,1.0 +498,c1ccc2cnccc2c1,c1(N)c2c(ccnc2N)c(O)cc1C#N,0.59821117,0.0,108.94999999999999,0.21407382,200.201,1.0,2,1.0 +498,c1cc2cc(NC3CC3)nc(NC3CC3)c2nn1,c1(NC2(C#N)CC2)nc(NC2CC2)c2c(c1O)c(N)c(C#N)nn2,0.69190687,0.6919068694114685,156.56,0.33124012,322.33200000000005,1.0,4,1.0 +498,O=C1N(C2CCCO2)CCCC12CO2,[C@@H]1(O)C(n2c(=O)-C3(CO3)CCC2)OC(CO)(CO)[C@H]1O,0.6259299,0.6259298920631409,122.99000000000001,0.24523199,289.28399999999993,1.0,3,1.0 +508,O=c1nc[nH]c2ncnc(NC3CC3)c12,n1c[nH]c2ncnc(NC3CC3)c2c1=O,0.54879475,0.5487947463989258,83.56,0.16528364,203.20499999999998,1.0,3,1.0 +508,c1nncc(Oc2nccc3cnncc23)n1,n1nc(C)c2c(c(Oc3c(C#N)nncn3)ncc2C#N)c1N,0.6988822,0.6988822221755981,160.17000000000002,0.34135953,305.2610000000001,1.0,3,1.0 +508,c1ccc(Oc2cnnc3ccccc23)nc1,n1c(C#N)c(Oc2nc(C#N)ccc2)c2ccc(O)cc2n1,0.61154026,0.6115402579307556,115.71000000000001,0.22870475,289.254,1.0,3,1.0 +508,c1ncn(C23COC(O2)O3)n1,OCC12OC(n3cncn3)(O1)CO2,0.5393741,0.5393741130828857,78.63000000000001,0.1569171,185.13899999999998,1.0,4,1.0 +508,O=c1[nH]nnn1C1COC1n1cnc2c(NC3CC3)ncnc21,C1(n2c3c(nc2)c(NC2CC2)ncn3)C(n2c(=O)[nH]nn2)(CO)C(O)O1,0.009282154,0.009282154031097889,168.88999999999996,0.36639303,361.32200000000006,2.1827252e-06,5,1.0 +508,O=C1NCC1n1nc2ccncc2c1NC1CC1,c1(O)c2nn(C3(C#N)C(=O)NC3)c(NC3CC3)c2c(N)nc1,0.6632306,0.6632305979728699,141.88,0.29173845,299.29400000000004,1.0,4,1.0 +508,O=C1CC=Cc2ncncc21,c1(N)nc(C#N)nc2cc(O)c(CO)(N)c(=O)c12,0.6968958,0.6968957781791687,159.14000000000001,0.33845702,247.21399999999997,1.0,2,1.0 +508,c1ncn([C@H]2CCCC2n2cnnc2)n1,c1n([C@@H]2C(n3cnnc3)C(O)C(O)[C@@H]2O)ncn1,0.6241895,0.6241894960403442,122.11000000000001,0.24319203,252.23400000000004,1.0,3,1.0 +508,O=c1[nH]nnn1C1CC2C(CC2n2nn[nH]c2=O)O1,c1(=O)[nH]nnn1C1CC2C(n3c(=O)[nH]nn3)C(O)C2O1,0.69198436,0.6919843554496765,156.59999999999997,0.33135143,282.22,1.0,4,1.0 +508,O=c1c2cncnc2ncn1C1CCCO1,n1(C2C(O)C(O)C(CO)(CO)O2)c(=O)c2c(ncnc2N)nc1,0.7305309,0.7305309176445007,176.84000000000003,0.3898664,325.281,1.0,3,1.0 +520,O=C1COc2cnccc21,C1Oc2c(N)nc(C#N)c(O)c2C1=O,0.59876233,0.5987623333930969,109.23000000000002,0.21466608,191.14600000000002,1.0,2,1.0 +520,c1cnc(Oc2ncc3cnccc3n2)cn1,C(#N)c1c(Oc2nc(N)c3c(c(C#N)cnc3N)n2)nccn1,0.7238985,0.7238984704017639,173.29999999999995,0.37934375,305.261,1.0,3,1.0 +520,c1ccc(Oc2cnnc3ccccc23)nc1,n1nc(C#N)c(Oc2nc(C#N)ccc2)c2ccc(OC)cc21,0.5898771,0.5898771286010742,104.71,0.20525073,303.28100000000006,1.0,3,1.0 +520,O=c1[nH]nnn1C1CC2OC2C1n1nn[nH]c1=O,c1(=O)[nH]nnn1C1C(O)C2C(O2)C1(CO)n1nn[nH]c1=O,0.736646,0.7366459965705872,180.12999999999997,0.399739,298.219,1.0,4,1.0 +520,c1ccc2c(c1)ccn2C1CCC1,c1cc(N)cc2c1n([C@H]1[C@@H](O)[C@H](O)[C@]1(CO)O)cc2,0.6039634,0.6039633750915527,111.87,0.22030875,264.281,1.0,3,1.0 +520,O=c1[nH]nnn1C1C2OC21,OCC1(n2nn[nH]c2=O)C2C1O2,0.57348806,0.5734880566596985,96.32999999999998,0.18861367,170.12800000000001,1.0,3,1.0 +520,c1ccc2c(Oc3cncnn3)nncc2c1,c1(C#N)c(Oc2c3c(cccc3)c(C#N)nn2)nncn1,0.6225085,0.6225085258483887,121.25999999999999,0.24123257,275.231,1.0,3,1.0 +520,c1cc2cnncc2cn1,c1(C#N)nnc(N)c2c(C)c(C#N)nc(N)c12,0.6561624,0.6561623811721802,138.29,0.2825101,225.21499999999997,1.0,2,1.0 +520,c1ncn(C2CC3OC2CC3n2cncn2)n1,OCC12[C@@H](O)C(n3cncn3)C(O1)C(O)C2n1cncn1,0.6424429,0.6424428820610046,131.34,0.26515725,294.271,1.0,4,1.0 +520,O=c1[nH]nnn1C1OCC2OC(n3nn[nH]c3=O)C21,C12C(n3nn[nH]c3=O)OC(CO)(C)C1OC2n1nn[nH]c1=O,0.7097398,0.7097398042678833,165.82999999999998,0.3575177,312.24600000000004,1.0,4,1.0 +520,O=c1[nH]nnn1C1CCC1,n1n([C@@H]2[C@](NO)(CO)[C@@H](O)[C@@H]2O)c(=O)[nH]n1,0.6918294,0.6918293833732605,156.51999999999998,0.33112884,233.18400000000003,1.0,2,1.0 +520,O=c1[nH]nnn1C1CCC1n1nn[nH]c1=O,C1(O)C(n2nn[nH]c2=O)(CO)C(n2nn[nH]c2=O)[C@H]1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +531,O=c1[nH]nnn1C1C2OC2C1n1nn[nH]c1=O,n1n(C2C3C(O3)C2n2nn[nH]c2=O)c(=O)[nH]n1,0.65888125,0.6588812470436096,139.66999999999996,0.2860365,238.167,1.0,4,1.0 +531,c1cnc2ncncc2c1,C(c1nc2c(c(N)c(O)c(CO)n2)c(N)n1)O,0.6818779,0.6818779110908508,151.4,0.31704423,237.219,1.0,2,1.0 +531,c1cnc2ccncc2c1,c1(N)c2c(c(C#N)cnc2N)nc(C#N)c1O,0.6705949,0.6705948710441589,145.63,0.3015648,226.19899999999998,1.0,2,1.0 +531,O=c1c2ncncc2ncn1C1CCCO1,c1(C#N)nc(N)c2c(n1)c(=O)n(C1C(O)C(O)C(CO)(CO)O1)cn2,0.57789505,0.5778950452804565,200.63,0.4627984,350.29100000000017,0.4170182,3,1.0 +531,O=c1[nH]nnn1C1CC2OCC1C2n1cncn1,O=c1[nH]nnn1C1C(O)C2OC(O)C1(CO)C2n1cncn1,0.7066236,0.7066236138343811,164.2,0.35282913,311.258,1.0,4,1.0 +531,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,O=c1[nH]nnn1C1C(n2c(=O)[nH]nn2)[C@@H](O)C(O)C1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +531,O=c1c2ccccc2ncn1C1CCCO1,O=c1n(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)cnc2ccccc21,0.6299847,0.6299846768379211,125.04,0.2500288,308.29,1.0,3,1.0 +531,c1ncn(C2C3COC3C2n2cncn2)n1,c1ncnn1C1C2C(C1n1cncn1)C(O)O2,0.56290245,0.5629024505615234,90.88000000000001,0.17836078,234.219,1.0,4,1.0 +531,O=c1[nH]nnn1C1CC2OC1C2n1nn[nH]c1=O,C1(CO)(n2nn[nH]c2=O)C2CC(n3nn[nH]c3=O)C1O2,0.69198436,0.6919843554496765,156.59999999999997,0.33135143,282.22,1.0,5,1.0 +531,O=c1[nH]nnn1C1CC2Oc3cncnc3NC21,n1cnc(N)c2c1NC1(CO)C(n3nn[nH]c3=O)C(O)C1O2,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,308.25800000000004,1.0,4,1.0 +531,O=C1CCNc2nc(Oc3cnccn3)ncc21,c1(N)ncc(C#N)nc1Oc1nc2c(c(N)n1)C(=O)C(C)(CC#N)CN2,0.42388007,0.42388007044792175,189.51,0.42831135,351.3300000000001,0.1778154,3,1.0 +542,O=c1[nH]nnn1C1CCCC1n1cnnc1,n1ncn(C2C(n3c(=O)[nH]nn3)C(O)C(O)C2O)c1,0.68882346,0.6888234615325928,154.97,0.32683143,269.221,1.0,3,1.0 +542,O=c1[nH]nnn1CC1OC1C1OC1n1nn[nH]c1=O,OCC1(n2nn[nH]c2=O)OC1C1OC1C(n1c(=O)[nH]nn1)CO,0.75945073,0.7594507336616516,192.65999999999994,0.43802494,328.24500000000006,1.0,4,1.0 +542,c1cnc2ncncc2c1,n1c(N)c2c(N)c(O)c(O)nc2nc1O,0.6818779,0.6818779110908508,151.4,0.31704423,209.165,1.0,2,1.0 +542,c1cc2c(cn1)ncn2C1CCC1,O[C@H]1[C@H](O)[C@](CO)(O)[C@H]1n1c2ccnc(N)c2nc1,0.6549007,0.6549007296562195,137.64999999999998,0.28088364,266.257,1.0,3,1.0 +542,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)O1,c1(=O)n(C2(CO)C(O)C(CO)(n3c(=O)[nH]nn3)O2)nn[nH]1,0.76725703,0.767257034778595,197.05999999999997,0.45167148,302.207,1.0,3,1.0 +542,c1cnnc(Oc2nccc3cnncc23)c1,c1(N)cc(C#N)nnc1Oc1c2c(N)nnc(C)c2c(C#N)cn1,0.7238985,0.7238984704017639,173.3,0.37934375,319.28800000000007,1.0,3,1.0 +542,O=c1[nH]nnn1C1CCCC1,[C@H]1(O)C(n2nn[nH]c2=O)[C@](O)(CO)[C@H](O)[C@@H]1O,0.7076187,0.7076187133789062,164.71999999999997,0.35432184,248.19500000000002,1.0,2,1.0 +542,c1cnc2cnncc2c1,c12c(c(C)nnc1N)c(N)c(O)c(C#N)n2,0.6491395,0.6491395235061646,134.73000000000002,0.27353582,216.204,1.0,2,1.0 +542,O=c1[nH]nnn1C1CC2OCC1O2,n1(C2C3(CO)C(O)OC([C@@H]2O)O3)c(=O)[nH]nn1,0.664882,0.6648820042610168,142.71999999999997,0.29392314,246.179,1.0,3,1.0 +542,O=c1c2ccccc2ncn1C1CCCO1,O=c1n(C2[C@@H](O)[C@H](O)C(CO)(CO)O2)cnc2ccc(N)cc21,0.6812149,0.6812149286270142,151.06000000000003,0.31612033,323.305,1.0,3,1.0 +542,O=c1[nH]nnn1C1C2CC2C1n1ccnn1,C1(n2ccnn2)C2C(C1n1c(=O)[nH]nn1)C2,0.5694988,0.5694987773895264,94.28,0.18470491,219.20799999999997,1.0,4,1.0 +554,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,C1(n2nn[nH]c2=O)C(n2nn[nH]c2=O)C(O)(CO)C(O)[C@@H]1O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.234,1.0,3,1.0 +554,O=c1c2cnccc2ncn1C1CCO1,n1c(N)c2c(=O)n([C@@]3(CO)OC(O)[C@@H]3O)cnc2cc1,0.6668467,0.6668466925621033,143.72000000000003,0.2965364,280.24,1.0,3,1.0 +554,c1cc2ncn(C3CCC3)c2cn1,O[C@@H]1[C@](O)(CO)[C@H](n2cnc3c2cnc(N)c3O)[C@H]1O,0.69446164,0.6944616436958313,157.88,0.33492285,282.25600000000003,1.0,3,1.0 +554,O=c1[nH]ncn1C1CC2OC2C1n1cncn1,n1cn(C2C(O)C3OC3C2n2cncn2)c(=O)[nH]1,0.60846066,0.6084606647491455,114.15,0.22526698,250.21800000000002,1.0,4,1.0 +554,c1nc(NC2CC2)c2ncn(C3CCCO3)c2n1,OC1C(O)C(O)C(n2c3c(c(NC4CC4)ncn3)nc2)O1,0.6309935,0.6309934854507446,125.55000000000001,0.25123182,293.283,1.0,4,1.0 +554,O=c1c2ccccc2ncn1C1CCCC1,OC[C@]1(O)[C@H](O)[C@H](O)[C@H](O)[C@H]1n1c(=O)c2c(ccc(N)c2)nc1,0.7025191,0.7025191187858582,162.06,0.34671646,323.30500000000006,1.0,3,1.0 +554,c1cc2ccncc2cn1,c1c2c(O)c(C#N)nc(N)c2c(N)nc1O,0.6636042,0.663604199886322,142.07,0.29223177,217.188,1.0,2,1.0 +554,O=c1[nH]nnn1C1CC1n1nn[nH]c1=O,OCC1(n2c(=O)[nH]nn2)C(O)C1n1nn[nH]c1=O,0.71311337,0.7131133675575256,167.6,0.36264,256.1820000000001,1.0,3,1.0 +554,c1ncc2ncn(C3CC(n4cnnc4)O3)c2n1,Nc1ncnc2c1ncn2C1[C@@H](O)C(n2cnnc2)(CO)O1,0.6791854,0.6791853904724121,150.01999999999998,0.3133033,304.2700000000001,1.0,4,1.0 +554,O=c1[nH]ncn1C1CCCC1n1cnnc1,n1cn(C2C(n3cnnc3)C(O)C(O)[C@@H]2O)c(=O)[nH]1,0.66362387,0.6636238694190979,142.08,0.29225776,268.233,1.0,3,1.0 +554,c1nc(NC2CC2)c2c(n1)ncn2C1CCC1,C1(n2cnc3c2c(NC2CC2)ncn3)[C@@H](O)[C@H](O)[C@@H]1O,0.612745,0.6127449870109558,116.32000000000001,0.23005901,277.284,1.0,4,1.0 +554,O=c1[nH]nnn1C1C2OC2C1n1nn[nH]c1=O,n1n(C2C(n3nn[nH]c3=O)(CO)C3OC32)c(=O)[nH]n1,0.6983618,0.6983618140220642,159.89999999999998,0.3405975,268.193,1.0,4,1.0 +567,O=c1[nH]ncn1C1C2CCOC2C1n1nn[nH]c1=O,C12C(O)C(O)OC1C(n1nn[nH]c1=O)C2n1c(=O)[nH]nc1,0.70612574,0.7061257362365723,163.94,0.35208383,297.231,1.0,4,1.0 +567,O=C1NCC1n1cnnc1NC1CC1,C1C(Nc2n(C3(C#N)CNC3=O)cnn2)(C#N)C1,0.6188706,0.6188706159591675,119.41999999999999,0.23702794,243.23,1.0,3,1.0 +567,c1ncn(C2CCC2n2cnnn2)n1,C(O)C1(n2cnnn2)C(n2cncn2)C(O)C1O,0.64967257,0.6496725678443909,135.0,0.27421018,253.22200000000004,1.0,3,1.0 +567,O=c1[nH]nnn1C1CCCC1n1cnnc1,[C@H]1(O)[C@H](O)C(O)C(n2cnnc2)C1n1nn[nH]c1=O,0.68882346,0.6888234615325928,154.97,0.32683143,269.22100000000006,1.0,3,1.0 +567,c1ccncc1,Oc1c(N)c(O)c(SO)nc1O,0.0,0.0,119.83000000000001,0.23796046,190.17999999999998,1.0,1,0.0 +567,O=c1cncc2cnncc2c1,O=c1c(C#N)nc(N)c2c(C)nnc(N)c2c1O,0.6826576,0.6826575994491577,151.79999999999998,0.31813303,244.214,1.0,2,1.0 +567,O=c1[nH]nnn1C1CC2C(O1)C2n1cncn1,n1(C2C3(CO)C(O)C(n4c(=O)[nH]nn4)OC23O)cncn1,0.7066236,0.7066236138343811,164.2,0.35282913,297.231,1.0,4,1.0 +567,O=c1c2ccccc2ncn1C1CCCO1,C(C1(CO)[C@@H](O)[C@H](O)C(n2c(=O)c3ccc(N)cc3nc2)O1)O,0.6812149,0.6812149286270142,151.05999999999997,0.31612033,323.305,1.0,3,1.0 +567,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,[C@@]1(n2c(=O)[nH]nn2)(CO)[C@H](O)C(n2nn[nH]c2=O)C1O,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.2080000000001,1.0,3,1.0 +567,O=c1[nH]nnn1C1CC(n2cnnn2)O1,n1nn(C2(CO)OC(n3nn[nH]c3=O)(CO)[C@H]2O)cn1,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,286.20799999999997,1.0,3,1.0 +567,c1cc2cnncc2cn1,n1nc(C)c2c(c1N)c(C#N)cnc2N,0.6091514,0.6091514229774475,114.5,0.22603507,200.205,1.0,2,1.0 +567,c1ncc2cncnc2n1,n1c(N)c2c(N)nc(OC)nc2nc1C#N,0.6528694,0.6528694033622742,136.62,0.27827808,217.192,1.0,2,1.0 +567,c1cc2cnccc2cn1,Oc1c2c(N)nc(C#N)c(O)c2cnc1C#N,0.65921605,0.659216046333313,139.84,0.28647274,227.18300000000002,1.0,2,1.0 +574,c1cnc2ccncc2c1,c1(N)ncc(C#N)c2nc(O)cc(N)c12,0.6236555,0.6236554980278015,121.84,0.24256845,201.189,1.0,2,1.0 +574,c1ncn(C2C3OC3CC2n2cnnc2)n1,c1nncn1C1C(O)C2C(C1n1ncnc1)O2,0.56930447,0.5693044662475586,94.17999999999999,0.18451586,234.219,1.0,4,1.0 +574,O=c1[nH]nnn1C1CCCO1,n1nn(C2[C@@H](O)[C@H](O)C(CO)(CO)O2)c(=O)[nH]1,0.686395,0.686394989490509,153.72,0.3233868,248.19499999999996,1.0,2,1.0 +574,O=c1[nH]nnn1C1CCCC1,O[C@@H]1[C@@](O)(CO)[C@H](n2c(=O)[nH]nn2)[C@H](O)[C@H]1O,0.7076187,0.7076187133789062,164.71999999999997,0.35432184,248.19500000000005,1.0,2,1.0 +574,O=c1[nH]nnn1C1CCC1,c1(=O)n([C@@H]2[C@@H](O)[C@H](O)[C@@]2(O)CO)nn[nH]1,0.66835845,0.6683584451675415,144.49,0.29855773,218.16899999999998,1.0,2,1.0 +574,O=c1[nH]nnn1C1CC(n2ccnn2)O1,n1[nH]c(=O)n(C2(CO)OC(n3ccnn3)(CO)C2O)n1,0.7066236,0.7066236138343811,164.2,0.35282913,285.22,1.0,3,1.0 +574,O=c1[nH]ncn1C1CC(n2nn[nH]c2=O)C2OC21,C12C(n3c(=O)[nH]nn3)C(CO)(O)C(n3c(=O)[nH]nc3)C1O2,0.7124281,0.712428092956543,167.23999999999998,0.3615956,297.23100000000005,1.0,4,1.0 +590,O=C1NCC1n1cnc2ccccc2c1=O,N#CC1(n2cnc3ccc(N)cc3c2=O)C(=O)NC1,0.60776997,0.6077699661254883,113.79999999999998,0.22450073,255.23699999999997,1.0,3,1.0 +590,O=c1[nH]nnn1C1CCO1,C1(CO)(C#N)OC(CO)(n2nn[nH]c2=O)[C@@H]1O,0.69330096,0.6933009624481201,157.27999999999997,0.33324635,243.17900000000003,1.0,2,1.0 +590,O=c1ccn(C2CCCO2)c2ncncc12,n1c2n(C3[C@@H](O)[C@H](O)C(CO)(CO)O3)ccc(=O)c2c(N)nc1,0.70614487,0.7061448693275452,163.95000000000005,0.3521125,324.29300000000006,1.0,3,1.0 +590,c1ncn(C2CCCC2n2cnnc2)n1,n1cnn(C2C(O)C(O)C(O)C2n2cnnc2)c1,0.6241895,0.6241894960403442,122.11000000000001,0.24319203,252.234,1.0,3,1.0 +590,O=c1[nH]nnn1C1CCC(n2cncn2)C1,CC1(CO)C(O)C(n2c(=O)[nH]nn2)C(O)C1n1ncnc1,0.68882346,0.6888234615325928,154.96999999999997,0.32683143,297.27500000000003,1.0,3,1.0 +590,O=C1N(C2CCC(n3nn[nH]c3=O)O2)CCCC12CO2,C(O)C1(CO)C(O)C(N2CCCC3(OC3)C2=O)OC1n1nn[nH]c1=O,0.04277116,0.04277116060256958,166.32999999999998,0.35896143,357.323,0.00021797432,4,1.0 +590,O=c1ncn(C2CC2)c2nnccc12,C1CC1(n1c2c(c(N)c(C#N)nn2)c(=O)nc1)C#N,0.64823127,0.6482312679290771,134.27,0.27238926,253.22500000000002,1.0,3,1.0 +590,c1cnc2ncncc2c1,n1c(CO)c(O)c(N)c2c(N)nc(O)nc12,0.6818779,0.6818779110908508,151.39999999999998,0.31704423,223.192,1.0,2,1.0 +590,O=c1c2cncnc2ncn1C1COC1n1cnnc1,c1nncn1C1(CO)C(n2cnc3c(c2=O)c(N)ncn3)C(O)O1,0.71214247,0.7121424674987793,167.08999999999997,0.3611608,332.28,1.0,4,1.0 +590,O=c1c2ccccc2ncn1C1CCCC1,O[C@H]1[C@H](O)[C@@](CO)(O)[C@@H](n2cnc3ccc(N)cc3c2=O)[C@H]1O,0.7025191,0.7025191187858582,162.05999999999997,0.34671646,323.30500000000006,1.0,3,1.0 +590,c1nc(NC2CC2)c2c(n1)ncn2C1CCC1,c1nc2c(n([C@H]3[C@](CO)(O)[C@H](O)[C@H]3O)cn2)c(NC2CC2)n1,0.65273136,0.6527313590049744,136.55,0.27810153,307.3100000000001,1.0,4,1.0 +590,O=c1[nH]nnn1C1CC2OC1C2n1nn[nH]c1=O,O1C2C(n3c(=O)[nH]nn3)C1(CO)C(n1c(=O)[nH]nn1)C2O,0.73051226,0.730512261390686,176.82999999999996,0.38983655,298.219,1.0,5,1.0 +590,c1cnc(Oc2ncnc3ncnn23)cn1,n1c(C#N)c(Oc2n3c(ncn3)ncn2)ncc1C#N,0.6566945,0.6566944718360901,138.56,0.28319797,265.196,1.0,3,1.0 +590,c1ccc2nnccc2c1,c1(C#N)c2c(c(C#N)c(C#N)c(N)c2C#N)nnc1C#N,0.719089,0.7190889716148376,170.74999999999997,0.37183297,270.215,1.0,2,1.0 +590,c1nc(NC2CC2)c2ncn(C3CCCO3)c2n1,[C@@H]1(O)[C@@H](CO)OC(n2c3c(c(NC4CC4)ncn3)nc2)[C@H]1O,0.6309935,0.0,125.55,0.25123182,307.31,1.0,4,1.0 +590,c1cc2c(cn1)ncn2C1CCCO1,c12c(nc(CO)n1C1OC(CO)(CO)[C@@H](O)[C@@H]1O)c(N)ncc2,0.71218055,0.7121805548667908,167.11,0.36121878,326.309,1.0,3,1.0 +603,O=c1[nH]nnn1C1CC[C@H]1n1nn[nH]c1=O,OCC1(n2c(=O)[nH]nn2)[C@H](O)[C@H](O)[C@H]1n1c(=O)[nH]nn1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +603,c1nc2c(n1C1CCCO1)C1CCC(C1)N2,C1(O)C2c3n(C4OC(CO)(CO)[C@@H](O)[C@@H]4O)cnc3NC1CC2O,0.6993325,0.6993324756622314,160.46,0.3421789,343.33600000000007,0.9995346,4,1.0 +603,O=c1c2ccccc2ncn1C1CCCC1,OC1[C@H](n2cnc3c(cc(N)cc3)c2=O)C(CO)(O)[C@H](O)[C@H]1O,0.7025191,0.7025191187858582,162.05999999999997,0.34671646,323.305,1.0,3,1.0 +603,O=c1[nH]nnn1C1CCCC1n1cncn1,OC1C(O)C(O)C(n2c(=O)[nH]nn2)(CO)C1n1ncnc1,0.72746485,0.7274648547172546,175.2,0.38497812,299.247,1.0,3,1.0 +603,O=C1C=CC(=O)C1n1nn[nH]c1=O,OC1=C(C#N)C(=O)C(CO)(n2c(=O)[nH]nn2)C1=O,0.70232695,0.7023269534111023,161.95999999999998,0.34643203,251.15800000000002,1.0,2,1.0 +603,O=c1ccc2cc3cnccc3nc2cc1,O=c1ccc2c(cc1O)c(C#N)c1c(n2)c(C#N)cnc1N,0.6529878,0.6529877781867981,136.67999999999998,0.27842945,289.254,1.0,3,1.0 +603,O=c1nccc2cccnn12,C(#N)c1c(C)c2c(C#N)c(N)c(C#N)nn2c(=O)n1,0.66867244,0.6686724424362183,144.64999999999998,0.29897872,251.20899999999997,1.0,2,1.0 +603,O=c1[nH]nnn1C1CCC1,[nH]1nnn([C@H]2[C@@](O)(CO)[C@@H](O)[C@@H]2O)c1=O,0.66835845,0.6683584451675415,144.49,0.29855773,218.169,1.0,2,1.0 +603,c1ncc2ncn(C3CCCC3n3cnnc3)c2n1,n1ncn(C2C(O)C(O)C(O)C2n2c3ncnc(N)c3nc2)c1,0.7005192,0.7005192041397095,161.02000000000004,0.34376383,318.297,1.0,4,1.0 +603,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,O[C@@H]1C(n2c(=O)[nH]nn2)[C@@](CO)(O)[C@H](n2c(=O)[nH]nn2)[C@H]1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +603,O=c1[nH]nnn1C1CC2OC1CC2n1ncnn1,n1n(C2C(O)C3(O)C(n4c(=O)[nH]nn4)CC2O3)nnc1,0.6924879,0.692487895488739,156.85999999999996,0.3320753,282.21999999999997,1.0,4,1.0 +603,O=c1[nH]nnn1C1CC(n2cnnn2)C2OC21,N#CC1(n2nnnc2)C2OC2C(n2nn[nH]c2=O)C1O,0.7057043,0.7057042717933655,163.71999999999997,0.35145378,277.204,1.0,4,1.0 +603,c1cc2c(cn1)cnn2C1CCCO1,c12n(C3OC(CO)(CO)[C@@H](O)[C@@H]3O)nc(CO)c1c(N)ncc2,0.71218055,0.7121805548667908,167.11,0.36121878,326.3090000000001,1.0,3,1.0 +613,c1cc2cncnc2cn1,Nc1nc(O)c2c(c(N)nc(C#N)c2O)n1,0.6888041,0.6888040900230408,154.95999999999998,0.3268038,218.176,1.0,2,1.0 +613,O=c1[nH]nnn1C1C2OC1C2n1nn[nH]c1=O,O=c1[nH]nnn1C1C2(CO)C(n3c(=O)[nH]nn3)C1O2,0.69198436,0.6919843554496765,156.59999999999994,0.33135143,268.19300000000004,1.0,5,1.0 +613,c1cnc2ccncc2c1,Nc1c(O)c(O)nc2c1c(N)ncc2C#N,0.6636042,0.663604199886322,142.07,0.29223177,217.188,1.0,2,1.0 +613,O=C1C=COCC1n1cnc2ncncc2c1=O,CC1=CC(=O)C(n2c(=O)c3c(N)ncnc3nc2)CO1,0.60617197,0.6061719655990601,112.99000000000001,0.22273453,273.252,1.0,3,1.0 +613,c1ncc2ncn(C3CCC3)c2n1,Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@H](O)C1(O)CO,0.6802004,0.6802003979682922,150.54,0.3147101,267.245,1.0,3,1.0 +613,O=c1[nH]nnn1C12CC(O1)C(n1ncnn1)C2,C1(O)C2(n3nn[nH]c3=O)CC(n3ncnn3)C1O2,0.65288913,0.6528891324996948,136.63,0.2783033,252.19400000000002,1.0,5,1.0 +613,c1cc2n(n1)C1OCC(n3cnnc3)C1N2,c1nncn1C1C(O)OC2C1(CO)Nc1ccnn12,0.60077095,0.6007709503173828,110.25,0.21683368,264.245,1.0,4,1.0 +613,O=c1[nH]ncn1C1CC2OC1C2n1nn[nH]c1=O,n1n[nH]c(=O)n1C1(CO)C2OC1C(n1c(=O)[nH]nc1)C2,0.666827,0.6668270230293274,143.70999999999998,0.2965102,281.2320000000001,1.0,5,1.0 +613,O=c1[nH]nnn1C1CC(n2cnnn2)C1,C1(n2cnnn2)(CO)C(O)C(F)(n2c(=O)[nH]nn2)C1O,0.71360797,0.7136079668998718,167.85999999999999,0.3633951,288.199,1.0,3,1.0 +613,C1CCC1,O[C@@H]1[C@H](O)[C@@H]([C@@]1(O)CO)O,0.0,0.0,101.15,0.19805323,150.13,1.0,1,0.0 +624,O=c1[nH]nnn1C1CC2C(O1)C2n1nn[nH]c1=O,n1nn(C2C3(CO)C2OC(n2nn[nH]c2=O)C3)c(=O)[nH]1,0.69198436,0.6919843554496765,156.59999999999997,0.33135143,282.21999999999997,1.0,4,1.0 +624,O=c1[nH]nnn1C1C=CC2C1OC2n1nn[nH]c1=O,c1(=O)[nH]nnn1C1C2C(C(n3nn[nH]c3=O)C=C2)O1,0.65237623,0.6523762345314026,136.36999999999998,0.2776479,264.20500000000004,1.0,4,1.0 +624,O=c1[nH]nnn1C1CCC1n1cncn1,O=c1[nH]nnn1C1C(O)C(O)C1n1cncn1,0.6491593,0.64915931224823,134.74,0.2735608,239.19500000000002,1.0,3,1.0 +624,c1cc2cncnc2cn1,c12c(c(N)ncc1C#N)ncnc2N,0.6091514,0.6091514229774475,114.5,0.22603507,186.178,1.0,2,1.0 +624,O=c1[nH]nnn1C1C2CC(n3cncn3)C1O2,n1n(C2C3(CO)OC(C2O)C3n2nn[nH]c2=O)cnc1,0.6673376,0.6673375964164734,143.96999999999997,0.2971918,281.232,1.0,5,1.0 +624,O=c1[nH]ncn1C1CCCC1n1nn[nH]c1=O,c1n(C2C(O)C(O)C(O)C2n2c(=O)[nH]nn2)c(=O)[nH]n1,0.7269777,0.7269777059555054,174.94,0.38420522,285.22,1.0,3,1.0 +624,O=c1[nH]nnn1C1CC2OC21n1ncnn1,c1(=O)n(C2C3(n4ncnn4)C(C2O)O3)nn[nH]1,0.65939325,0.6593932509422302,139.93,0.28670385,238.16700000000003,1.0,4,1.0 +624,O=c1[nH]nnn1C1CC2OCOC21,n1n(C2C(O)C3OC(O)OC32)c(=O)[nH]n1,0.624941,0.6249409914016724,122.49,0.2440715,216.153,1.0,3,1.0 +624,c1ncc2ncn(C3OC3C3CO3)c2n1,n1(C2(CO)C(C3OC3C(O)C)O2)c(O)nc2c(N)ncnc12,0.68959975,0.6895997524261475,155.37,0.3279377,309.28200000000004,1.0,4,1.0 +624,c1cc2c(cn1)ncn2C1CCCC1,C1(n2c(CO)nc3c(N)nccc23)CC(O)C(C)(C#N)C1,0.62195486,0.6219548583030701,120.97999999999999,0.24058947,287.32300000000004,1.0,3,1.0 +624,O=c1[nH]nnn1C1c2ncncc2OC2CC1C2,c12c(c(N)ncn1)OC1C(O)C(CO)(C2n2c(=O)[nH]nn2)C1,0.7082689,0.7082688808441162,165.06,0.35529938,307.27000000000004,1.0,5,1.0 +634,c1cc2ncncc2cn1,c12c(N)ncnc1c(O)c(C#N)nc2N,0.6491395,0.6491395235061646,134.73,0.27353582,202.17699999999996,1.0,2,1.0 +634,O=c1[nH]ncn1C1C2CCCC2OC1C1OC1n1nn[nH]c1=O,C12C(CCC1O)OC(C1OC1(CO)n1nn[nH]c1=O)C2n1cn[nH]c1=O,0.00094673363,0.0009467336349189281,176.47,0.3887616,367.32200000000006,2.18273e-09,5,1.0 +634,O=c1[nH]nnn1C1C2COC1C(n1cnnn1)C2,[nH]1c(=O)n(C2C3OC(O)C2(O)C(C)(CO)C3n2cnnn2)nn1,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,326.27299999999997,1.0,4,1.0 +634,O=c1[nH]nnn1C1C2OC1c1ncncc12,c12c(c(N)ncn1)C1OC2C1(CO)n1c(=O)[nH]nn1,0.66902566,0.6690256595611572,144.82999999999998,0.29945278,263.217,1.0,4,1.0 +634,O=C1c2cncnc2C2OCC1O2,O1C2COC1(C#N)c1c(c(N)ncn1)C2=O,0.60248506,0.6024850606918335,111.12,0.21869497,218.172,1.0,3,1.0 +634,c1nc(NC2CC2)c2ncncc2n1,Nc1ncnc2c1ncnc2NC1CC1,0.56044525,0.560445249080658,89.61,0.17603521,202.22099999999998,1.0,3,1.0 +634,O=C1CCN1C1CC2OC2CC1n1nn[nH]c1=O,C1N(C2C(n3nn[nH]c3=O)C(CO)(C3OC3C2O)CO)C(=O)C1,0.6929526,0.692952573299408,157.1,0.3327442,327.29700000000014,1.0,4,1.0 +634,c1cnc(Oc2ncc3cncnc3n2)cn1,c1(N)c2c(N)ncnc2nc(Oc2c(C#N)nccn2)n1,0.7031722,0.7031722068786621,162.39999999999998,0.34768432,281.239,1.0,3,1.0 +634,c1ncc2c(n1)OCC2,c1(N)nc(C#N)nc2c1CCO2,0.5512133,0.5512133240699768,84.82000000000001,0.16747852,162.15199999999996,1.0,2,1.0 +634,c1cnc(Oc2ncc3cnccc3n2)cn1,c1(CO)nc(N)c2c(N)nc(Oc3nccnc3C#N)nc2c1O,0.7546242,0.7546241879463196,189.97,0.42972657,326.27600000000007,1.0,3,1.0 +639,O=c1c2c(ncn1C1CCOC1)CCC2,O1C(CO)(CO)C(O)C(n2c(=O)c3c(nc2)C(O)CC3)C1O,0.66988885,0.6698888540267944,145.26999999999998,0.30061334,314.2940000000001,1.0,3,1.0 +639,c1ncc2nnn(C3CCCO3)c2n1,n1c2c(N)ncnc2n(C2C(O)C(O)C(CO)(CO)O2)n1,0.7226938,0.7226938009262085,172.65999999999997,0.3774531,298.259,1.0,3,1.0 +639,c1ncc2c(n1)ncn2C1CCCO1,OCC1(CO)OC(n2cnc3c2c(N)ncn3)[C@@H](O)[C@@H]1O,0.6981112,0.6981111764907837,159.76999999999998,0.3402309,297.271,1.0,3,1.0 +639,O=c1[nH]nnn1C1CC2OC(C1)C2n1nn[nH]c1=O,C(O)C12C(n3c(=O)[nH]nn3)C(O1)CC(n1c(=O)[nH]nn1)C2O,0.73051226,0.730512261390686,176.82999999999996,0.38983655,312.246,1.0,5,1.0 +639,O=c1[nH]nnn1C1C2OC2CC1n1cncn1,c1(=O)[nH]nnn1C1C(n2ncnc2)C(O)C2OC12,0.63394064,0.6339406371116638,127.04,0.25476852,251.20600000000002,1.0,4,1.0 +648,O=c1c2cncnc2ncn1C1CCCO1,C(O)c1nc2c(c(N)n1)c(=O)n(C1OC(CO)(CO)[C@@H](O)[C@@H]1O)cn2,0.10002988,0.10002987831830978,197.07,0.45170256,355.307,0.0022158308,3,1.0 +648,c1nnnn1C1CCCC1,C(O)[C@@]1(O)CC(O)C(CO)(n2nnnc2)[C@H]1O,0.66886866,0.6688686609268188,144.75,0.29924202,246.223,1.0,2,1.0 +648,c1cnc(Oc2nccc3cnncc23)cn1,c12c(C#N)cnc(Oc3nccnc3C#N)c1c(N)nnc2C,0.6738279,0.6738278865814209,147.27999999999997,0.30594748,304.273,1.0,3,1.0 +648,O=c1[nH]nnn1C1COC(n2nn[nH]c2=O)C1,n1(C2OC(CO)(CO)C(n3c(=O)[nH]nn3)C2O)c(=O)[nH]nn1,0.76725703,0.767257034778595,197.05999999999995,0.45167148,316.23400000000004,1.0,3,1.0 +648,O=c1[nH]nnn1C1CC1n1cnnn1,c1nnnn1C1C(O)C1(n1c(=O)[nH]nn1)CO,0.674513,0.6745129823684692,147.62999999999997,0.3068817,240.18299999999996,1.0,3,1.0 +648,O=c1[nH]nnn1C1CCC1,O[C@@H]1[C@@H](O)[C@@H](n2c(=O)[nH]nn2)[C@]1(O)CO,0.66835845,0.6683584451675415,144.49,0.29855773,218.169,1.0,2,1.0 +648,O=c1[nH]nnn1C1CC2CC1(n1nn[nH]c1=O)O2,O=c1[nH]nnn1C1C(O)C2OC1(n1c(=O)[nH]nn1)C2,0.69198436,0.6919843554496765,156.59999999999997,0.33135143,268.19300000000004,1.0,5,1.0 +648,O=c1[nH]nnn1C12CC(n3cnnn3)C1CO2,C1(O)C(CO)(n2nnnc2)C2C1(n1nn[nH]c1=O)OC2O,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,298.21900000000005,1.0,4,1.0 +648,O=c1[nH]ncn1C1CCCC1,O[C@]1(CO)C(n2cn[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O,0.6827161,0.6827160716056824,151.82999999999998,0.31821477,247.20700000000002,1.0,2,1.0 +659,O=c1[nH]nnn1C1CC2COC2C1n1cncn1,n1n(C2C(O)C3(O)C(O)OC3C2n2ncnc2)c(=O)[nH]n1,0.7066236,0.7066236138343811,164.2,0.35282913,297.231,1.0,4,1.0 +659,O=c1[nH]ncn1C1CCCC1,O[C@]1(CO)[C@H](O)C(n2c(=O)[nH]nc2)[C@@H](O)[C@@H]1O,0.6827161,0.6827160716056824,151.82999999999998,0.31821477,247.20700000000002,1.0,2,1.0 +659,O=c1[nH]nnn1C1C2OC2C1n1cnnn1,C12(CO)C(O)(C(n3nn[nH]c3=O)C1(CO)n1nnnc1)O2,0.7371272,0.7371271848678589,180.38999999999996,0.4005228,298.219,1.0,4,1.0 +659,O=c1[nH]nnn1C1CCC1n1cnnc1,O=c1n(C2C(O)C(O)C2(CO)n2cnnc2)nn[nH]1,0.68882346,0.6888234615325928,154.97,0.32683143,269.22099999999995,1.0,3,1.0 +659,O=c1[nH]nnn1C1CC2C(CC2n2cnnn2)O1,OC1C(CO)(n2nnnc2)C2C1OC(n1nn[nH]c1=O)C2,0.6924879,0.692487895488739,156.85999999999999,0.3320753,296.2470000000001,1.0,4,1.0 +659,O=C1C=CC(CC2CCO2)C1n1cn[nH]c1=O,OC1C(C[C@]2(O)C(C)=CC(=O)C2n2c(=O)[nH]nc2)OC1O,0.6549402,0.6549401879310608,137.67,0.2809344,297.267,1.0,3,1.0 +659,O=c1c2cncnc2ncn1C1CCCC1,C1(CO)(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1n1c(=O)c2c(nc1)ncnc2N,0.75077456,0.7507745623588562,187.84,0.4231834,325.28100000000006,1.0,3,1.0 +659,O=c1[nH]nnn1C1CCC1n1nn[nH]c1=O,C1(O)C(n2c(=O)[nH]nn2)C(n2c(=O)[nH]nn2)C1O,0.71311337,0.7131133675575256,167.59999999999994,0.36264,256.182,1.0,3,1.0 +659,c1cc2c(cn1)nnn2C1CCCO1,c12n(C3OC(CO)(CO)[C@@H](O)[C@@H]3O)nnc1c(N)ncc2,0.6981112,0.6981111764907837,159.77000000000004,0.3402309,297.2710000000001,1.0,3,1.0 +659,c1cc2cncnc2cn1,n1cnc2c(c1N)c(O)c(C#N)nc2N,0.6491395,0.6491395235061646,134.73,0.27353582,202.177,1.0,2,1.0 +659,O=c1[nH]nnn1C1CC2C(O1)C2n1cnnn1,C(O)C1(n2cnnn2)C2C(O)C(n3nn[nH]c3=O)OC12,0.6924879,0.692487895488739,156.85999999999999,0.3320753,282.2200000000001,1.0,4,1.0 +669,O=c1c2ccccc2ncn1C1CCC1,[C@@H]1(O)[C@H](O)[C@@](CO)(O)[C@H]1n1c(=O)c2cc(N)ccc2nc1,0.6631323,0.6631323099136353,141.82999999999998,0.29160872,293.279,1.0,3,1.0 +669,O=c1c2ccccc2ncn1C1CCCC1,[C@]1(O)(CO)[C@H](O)C(O)[C@H](O)[C@H]1n1c(=O)c2cc(N)ccc2nc1,0.7025191,0.7025191187858582,162.06,0.34671646,323.30500000000006,1.0,3,1.0 +669,O=c1[nH]nnn1C1CC2OC1C2n1nn[nH]c1=O,C(O)C12C(O)C(n3c(=O)[nH]nn3)C(C1n1nn[nH]c1=O)O2,0.73051226,0.730512261390686,176.82999999999998,0.38983655,298.2190000000001,1.0,5,1.0 +669,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,C1(n2c(=O)[nH]nn2)(CO)C(O)C(F)(n2c(=O)[nH]nn2)C1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,304.19800000000004,1.0,3,1.0 +669,O=c1[nH]nnn1C1CCCC1,O[C@@H]1[C@@H](O)[C@H](O)[C@@H](n2nn[nH]c2=O)[C@]1(CO)NO,0.73036295,0.7303629517555237,176.74999999999997,0.38959756,263.21,1.0,2,1.0 +669,c1ncc2ncn(C3CCC3n3cnnn3)c2n1,C1(O)C(n2cnnn2)(CO)C(n2c3ncnc(N)c3nc2)C1O,0.7250451,0.7250450849533081,173.91,0.38114923,319.2850000000001,1.0,4,1.0 +669,O=c1[nH]nnn1C1CC2OCC1C2n1nn[nH]c1=O,C12C(n3nn[nH]c3=O)C(CO)(C(O)O1)C(n1c(=O)[nH]nn1)C2O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,328.245,1.0,4,1.0 +669,O=c1c2cncnc2ncn1C1CCCC1,C1(CO)(O)[C@H](n2c(=O)c3c(nc2)ncnc3N)C(O)[C@H](O)[C@H]1O,0.75077456,0.7507745623588562,187.83999999999997,0.4231834,325.281,1.0,3,1.0 +669,O=c1c2cncnc2ncn1C1COC1,Nc1c2c(ncn1)ncn(C1C(O)OC(C)1)c2=O,0.6124092,0.6124091744422913,116.15,0.22968103,249.23,1.0,3,1.0 +669,O=c1c2cnccc2ncn1C1CCCC1,c1c2c(c(=O)n([C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)cn2)c(N)nc1,0.6883381,0.6883381009101868,154.72000000000003,0.326141,294.26700000000005,1.0,3,1.0 +679,O=c1[nH]nnn1C1CCCC1,n1([C@H]2[C@@](O)(CO)C(O)[C@H](O)[C@H]2O)c(=O)[nH]nn1,0.7076187,0.7076187133789062,164.71999999999997,0.35432184,248.19500000000002,1.0,2,1.0 +679,O=c1[nH]nnn1C1OC2CC(n3cnnn3)C21,OC1C(CO)(n2nnnc2)C2C1OC2n1nn[nH]c1=O,0.6924879,0.692487895488739,156.85999999999999,0.3320753,282.2200000000001,1.0,4,1.0 +679,O=c1c2cncnc2ncn1C1CCOC1n1nn[nH]c1=O,O1C(CO)(n2c(=O)[nH]nn2)C(n2cnc3ncnc(N)c3c2=O)C(O)C1O,1.05184145e-05,1.0518414455873426e-05,220.17999999999998,0.52409565,379.2930000000002,2.220446e-15,4,1.0 +679,O=c1[nH]ncn1C1CCCC1,C1(CO)(O)[C@H](n2cn[nH]c2=O)[C@@H](O)[C@@H](O)C1(O)CO,0.7215629,0.721562922000885,172.05999999999997,0.37568396,277.23300000000006,1.0,2,1.0 +679,O=c1[nH]nnn1C1CC2C(n3cnnn3)C1OC2n1nn[nH]c1=O,n1[nH]c(=O)n(C2OC3C(CO)(n4cnnn4)C2C(O)C3n2nn[nH]c2=O)n1,7.044878e-06,7.04487820257782e-06,220.43,0.52487874,380.2850000000001,6.661338e-16,5,1.0 +679,c1cn(C2CC(n3cnnc3)O2)nn1,c1nncn1C1(CO)OC(n2ccnn2)(CO)[C@H]1O,0.6424429,0.6424428820610046,131.34,0.26515725,268.233,1.0,3,1.0 +679,O=c1[nH]nnn1C1CC2COC2O1,C1(n2c(=O)[nH]nn2)C(O)C2(O)C(C)(CO)OC2O1,0.664882,0.6648820042610168,142.72,0.29392314,260.20599999999996,1.0,3,1.0 +679,c1cc2c(cn1)ncn2C1CCC1,OCc1n([C@H]2[C@@H](O)[C@H](O)[C@@H]2O)c2c(n1)c(N)ncc2,0.6549007,0.6549007296562195,137.65,0.28088364,266.257,1.0,3,1.0 +679,O=c1[nH]nnn1C1CC[C@@H]1n1nn[nH]c1=O,[nH]1c(=O)n(C2(CO)C(O)C(O)[C@@H]2n2c(=O)[nH]nn2)nn1,0.75075644,0.7507564425468445,187.82999999999993,0.42315277,286.208,1.0,3,1.0 +679,O=c1[nH]nnn1[C@@H]1CCC[C@H]1n1nn[nH]c1=O,[C@@H]1(n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1n1c(=O)[nH]nn1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.20799999999997,1.0,3,1.0 +692,O=S(=O)(c1cccnc1)C1CC1,S(c1ccc(C#N)nc1)(=O)(=O)C1CC1,0.5245999,0.5245999097824097,70.82,0.14437257,208.242,1.0,2,1.0 +692,O=c1[nH]nnn1C1CCCC1,[C@H]1(O)[C@@H](O)C(n2nn[nH]c2=O)C(CO)(O)[C@@H]1O,0.7076187,0.7076187133789062,164.72,0.35432184,248.19500000000002,1.0,2,1.0 +692,O=c1c2cncnc2ncn1C1CCCC1,n1c(N)c2c(nc1)ncn([C@H]1C(O)(CO)C(O)(CO)C(O)[C@@H]1O)c2=O,0.102506705,0.10250670462846756,208.06999999999996,0.48609388,355.307,0.0022158308,3,1.0 +692,O=c1[nH]nnn1C1CCC1,OC1(CO)[C@@H](n2c(=O)[nH]nn2)[C@@H](O)[C@@H]1O,0.66835845,0.6683584451675415,144.49,0.29855773,218.16900000000004,1.0,2,1.0 +692,O=c1[nH]nnn1C1OC1n1nn[nH]c1=O,O1C(n2c(=O)[nH]nn2)(CO)C1(n1c(=O)[nH]nn1)CO,0.736646,0.7366459965705872,180.12999999999997,0.399739,272.181,1.0,3,1.0 +692,O=c1[nH]nnn1C1C2COC1O2,OCC12C(n3c(=O)[nH]nn3)C(CO)(O1)C(O)O2,0.664882,0.6648820042610168,142.72,0.29392314,246.17899999999997,1.0,4,1.0 +692,O=c1c2cnccc2ncn1C1CCC1n1cnnc1,c12c(c(=O)n(C3C(O)C(O)C3(CO)n3cnnc3)cn1)c(N)ncc2,0.7074614,0.707461416721344,165.2,0.35570225,345.3190000000001,0.99545515,4,1.0 +692,O=c1[nH]nnn1[C@@H]1CCC1n1cnnc1,n1ncn(C2(CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@H]2O)c1,0.68882346,0.6888234615325928,154.96999999999997,0.32683143,269.221,1.0,3,1.0 +692,c1ncc2ncn(C3CC(n4cnnc4)O3)c2n1,C1(n2c3ncnc(N)c3nc2)C(O)(CO)C(n2cnnc2)(CO)O1,0.7181429,0.7181429266929626,170.25,0.37036735,334.29600000000005,1.0,4,1.0 +692,c1nnnn1C1CC(n2cnnn2)O1,n1nnn(C2(CO)C(O)C(n3nnnc3)(CO)O2)c1,0.69299126,0.6929912567138672,157.12,0.3328,270.209,1.0,3,1.0 +692,O=c1[nH]ncn1C1CC(n2nn[nH]c2=O)O1,OC1C(n2cn[nH]c2=O)(CO)OC1(CO)n1c(=O)[nH]nn1,0.744086,0.7440860271453857,184.16999999999996,0.41197369,301.219,1.0,3,1.0 +692,O=c1[nH]nnn1C1CCCC1n1cnnn1,C1(O)C(O)C(n2c(=O)[nH]nn2)C(n2nnnc2)(CO)C1O,0.7512276,0.751227617263794,188.08999999999997,0.42395005,300.235,1.0,3,1.0 +692,O=c1c2cncnc2ncn1C1CCCO1,Nc1nc2c(c(N)n1)c(=O)n(C1OC(C)(CO)C(O)C1O)cn2,0.7412593,0.0,182.63,0.40729624,324.297,1.0,3,1.0 +702,O=c1c2cncnc2ncn1[C@@H]1C=CCC1,O=c1c2c(ncnc2N)ncn1[C@@H]1C(O)=C(CO)C(O)C1(CO)O,0.75077444,0.7507744431495667,187.83999999999997,0.4231834,337.2920000000001,0.9999996,3,1.0 +702,c1cc2c(cn1)nnn2C1CCC1,c12n([C@H]3[C@@H](O)[C@H](O)[C@@H]3O)nnc1c(N)ncc2,0.6404069,0.6404069066047668,130.31,0.2626443,237.219,1.0,3,1.0 +702,O=c1[nH]nnn1C1CCC1n1ccnn1,n1n(C2[C@@H](O)C(O)C2(CO)n2c(=O)[nH]nn2)ccn1,0.68882346,0.6888234615325928,154.96999999999997,0.32683143,269.221,1.0,3,1.0 +702,O=c1[nH]nnn1C1CC2Nc3ncncc3OC21,OC12C(O)C(n3c(=O)[nH]nn3)C1(CO)Oc1c(ncnc1N)N2,0.7677148,0.76771479845047,197.32,0.45248035,324.257,1.0,4,1.0 +702,O=c1[nH]nnn1C1CCC1,OCC1(O)[C@H](n2nn[nH]c2=O)[C@H](O)[C@H]1O,0.66835845,0.6683584451675415,144.49,0.29855773,218.16900000000004,1.0,2,1.0 +702,O=c1[nH]nnn1C1CCO1,O1C(O)C(O)C1(CO)n1nn[nH]c1=O,0.6466909,0.6466909050941467,133.48999999999998,0.27045202,204.142,1.0,2,1.0 +702,O=c1[nH]nnn1C1CC(n2cnnc2)O1,C(C1(n2c(=O)[nH]nn2)OC(n2cnnc2)(CO)C1O)O,0.7066236,0.7066236138343811,164.2,0.35282913,285.22,1.0,3,1.0 +702,O=c1c2cnccc2ncn1C1CCCO1,c1nc(N)c2c(nc(CO)n(C3[C@@H](O)[C@H](O)C(CO)(CO)O3)c2=O)c1,0.14151461,0.1415146142244339,184.17999999999998,0.4120041,354.31900000000013,0.006878636,3,1.0 +702,O=c1[nH]nnn1C1CCC1n1nn[nH]c1=O,c1(=O)[nH]nnn1C1(CO)C(O)C(Br)(F)C1n1nn[nH]c1=O,0.0010092341,0.0,167.6,0.36264,367.0950000000001,2.8346536e-09,3,1.0 +702,O=c1[nH]nnn1C1C2CC(n3cnnn3)C1CO2,n1nnn(C2C3(CO)C(n4nn[nH]c4=O)C(C2O)OC3O)c1,0.7309973,0.7309973239898682,177.08999999999995,0.39061356,312.24600000000004,1.0,4,1.0 +712,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,C1(n2nn[nH]c2=O)C(O)C(O)[C@@H](O)C1n1nn[nH]c1=O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +712,O=c1[nH]nnn1C1CC2CC2(n2cnnn2)C1,c1(=O)[nH]nnn1C1C(O)C2C(n3cnnn3)(C1)C2O,0.674513,0.6745129823684692,147.63,0.3068817,266.221,1.0,4,1.0 +712,c1nncn1C1CC(n2cnnn2)O1,C(O)C1(n2cnnc2)C(O)C(CO)(n2cnnn2)O1,0.66784805,0.6678480505943298,144.23,0.2978743,269.221,1.0,3,1.0 +712,O=c1[nH]ncn1C1CCCC1n1nn[nH]c1=O,C1(O)(CO)C(O)C(n2cn[nH]c2=O)C(n2c(=O)[nH]nn2)C1O,0.7639176,0.7639176249504089,195.17,0.44579953,315.246,1.0,3,1.0 +712,O=C1CC(n2nn[nH]c2=O)N1,C1(CO)(n2nn[nH]c2=O)NC(=O)C1(O)CO,0.6856949,0.6856948733329773,153.35999999999996,0.32239828,231.168,1.0,2,1.0 +712,O=c1[nH]nnn1C1CCCC1,n1nn([C@@H]2C(O)(CO)[C@H](O)[C@@H](O)C2O)c(=O)[nH]1,0.7076187,0.7076187133789062,164.72,0.35432184,248.19500000000002,1.0,2,1.0 +712,O=c1[nH]nnn1C1CC2OC1C2n1nn[nH]c1=O,c1(=O)n(C2C(O)C3(CO)C(n4c(=O)[nH]nn4)C2(O)O3)nn[nH]1,0.76725703,0.767257034778595,197.05999999999997,0.45167148,314.218,1.0,5,1.0 +712,O=c1[nH]nnn1C1CC2COC(n3nn[nH]c3=O)C21,C1(n2nn[nH]c2=O)C(O)C2C1C(n1c(=O)[nH]nn1)OC2(C)CO,0.73051226,0.730512261390686,176.82999999999993,0.38983655,326.27300000000014,1.0,4,1.0 +712,O=c1[nH]nnn1C1CCCC1,O[C@H]1[C@H](O)C(CO)(O)C(n2nn[nH]c2=O)[C@H]1O,0.7076187,0.7076187133789062,164.71999999999997,0.35432184,248.19500000000002,1.0,2,1.0 +712,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)O1,OC1C(n2nn[nH]c2=O)(CO)OC1n1c(=O)[nH]nn1,0.73051226,0.730512261390686,176.82999999999998,0.38983655,272.181,1.0,3,1.0 +717,O=c1c2cncnc2ncn1C1CCCO1,C1(CO)(O)C(n2cnc3c(c2=O)c(N)ncn3)OC(CO)(CO)C1O,0.10002988,0.0,197.06999999999996,0.45170256,355.30700000000013,0.0022158308,3,1.0 +717,O=c1[nH]ncn1C1CCCC1n1nn[nH]c1=O,n1n[nH]c(=O)n1C1C(n2c(=O)[nH]nc2)C(O)(CO)C(O)C1O,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.24600000000004,1.0,3,1.0 +717,O=c1[nH]nnn1C12CCC(n3cnnn3)C1OC2,C1(O)OC2C(n3nnnc3)C(CO)(CO)C(O)C12n1nn[nH]c1=O,0.7676798,0.7676798105239868,197.31999999999996,0.45248035,342.27200000000005,0.99986327,4,1.0 +717,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,n1[nH]c(=O)n(C2C(O)C(O)(CO)C(O)C2n2nn[nH]c2=O)n1,0.78625613,0.0,208.06,0.4860625,316.23400000000004,1.0,3,1.0 +717,c1nnnn1C1CCC1,OC1C(O)[C@@](n2nnnc2)(CO)[C@H]1O,0.62895614,0.628956139087677,124.52000000000001,0.24880615,202.17000000000002,1.0,2,1.0 +726,O=c1c2cncnc2ncn1[C@@H]1C=CCC1,OC1[C@H](CO)[C@H](n2c(=O)c3c(ncnc3N)nc2)C(O)=C1CO,0.7131324,0.713132381439209,167.60999999999999,0.36266902,321.29300000000006,1.0,3,1.0 +726,O=c1c2cncnc2ncn1C1C=CC=C1,C1=C(CO)C(n2cnc3ncnc(N)c3c2=O)C(O)=C1CO,0.6740236,0.6740236282348633,147.38,0.30621424,303.278,1.0,3,1.0 +726,O=c1[nH]ncn1C1C2CC(n3nn[nH]c3=O)C1CO2,n1cn(C2C3(CO)C(n4nn[nH]c4=O)C(O)C2OC3O)c(=O)[nH]1,0.744086,0.7440860271453857,184.16999999999996,0.41197369,327.25700000000006,1.0,4,1.0 +726,c1cc2cnn(C3CCCC3)c2cn1,n1(C2[C@H](O)[C@@H](O)C(O)C2(CO)O)c2c(N)nccc2c(CO)n1,0.7328972,0.7328972220420837,178.11,0.39366722,326.3090000000001,1.0,3,1.0 +726,O=c1c2cnccc2ncn1C1CCC1,n1c2ccnc(N)c2c(=O)n([C@@H]2[C@@H](O)[C@@H](O)C2(CO)O)c1,0.6883381,0.6883381009101868,154.72,0.326141,294.267,1.0,3,1.0 +726,O=c1[nH]nnn1[C@@H]1CCC1n1cnnn1,n1nn(C2(CO)C(O)C(O)[C@H]2n2c(=O)[nH]nn2)cn1,0.71360797,0.7136079668998718,167.85999999999996,0.3633951,270.209,1.0,3,1.0 +726,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,n1(C2C(n3nn[nH]c3=O)C(CO)(CO)C(O)C2O)nn[nH]c1=O,0.78625613,0.0,208.05999999999997,0.4860625,330.261,1.0,3,1.0 +726,O=c1[nH]nnn1C1CC2CC1C[C@H]2n1nn[nH]c1=O,[C@H]1(n2c(=O)[nH]nn2)C2C(O)C(n3nn[nH]c3=O)C(O)(C1)C2,0.71311337,0.7131133675575256,167.59999999999997,0.36264,296.24700000000007,1.0,4,1.0 +726,O=c1[nH]nnn1C1CC(n2cnc3cncnc32)O1,O1C(CO)(n2nn[nH]c2=O)C(O)C1(CO)n1c2ncnc(N)c2nc1,0.4438821,0.4438821077346802,203.11,0.47055057,351.2830000000001,0.18586458,4,1.0 +733,O=c1[nH]ncn1C1CC2CCOC2C1n1nn[nH]c1=O,n1n(C2C3OC(O)C(O)C3C(O)C2n2c(=O)[nH]nc2)c(=O)[nH]n1,0.744086,0.7440860271453857,184.17000000000002,0.41197369,327.25700000000006,1.0,4,1.0 +733,O=c1[nH]nnn1[C@@H]1CCCC1n1cnnn1,n1nn([C@H]2C(CO)(n3nnnc3)C(O)C(O)C2O)c(=O)[nH]1,0.7512276,0.751227617263794,188.08999999999997,0.42395005,300.23500000000007,1.0,3,1.0 +733,c1cc2c(ccn2C2CCC2)cn1,Nc1c2c(n([C@H]3[C@@H](O)[C@H](O)C3(O)CO)cc2)ccn1,0.6294309,0.629430890083313,124.76,0.24936995,265.269,1.0,3,1.0 +733,O=c1c2cncnc2ncn1C1CCC1n1cnnc1,c1nncn1C1(CO)[C@H](O)[C@H](O)C1n1c(=O)c2c(N)ncnc2nc1,0.7294141,0.7294141054153442,178.08999999999997,0.39360726,346.3070000000001,0.98596025,4,1.0 +733,O=c1[nH]nnn1C1CCC(n2cncn2)O1,c1(=O)n(C2C(O)C(O)C(n3ncnc3)(CO)O2)nn[nH]1,0.7066236,0.7066236138343811,164.20000000000002,0.35282913,285.21999999999997,1.0,3,1.0 +733,O=c1[nH]ncn1C1CC2(n3nn[nH]c3=O)OCC12,OC1C(n2c(=O)[nH]nc2)C2(CO)C(O)OC12n1c(=O)[nH]nn1,0.744086,0.7440860271453857,184.16999999999996,0.41197369,313.23,1.0,4,1.0 +733,c1ncc2c(n1)C(n1cnnn1)CO2,c1(N)ncnc2c1OCC2(CO)n1nnnc1,0.62962866,0.6296286582946777,124.86,0.24960512,235.207,1.0,3,1.0 +740,O=c1[nH]nnn1C1CC2COC1C2n1nn[nH]c1=O,OCC12C(O)OC(C1n1c(=O)[nH]nn1)C(n1nn[nH]c1=O)C2O,0.76725703,0.767257034778595,197.05999999999995,0.45167148,328.24500000000006,1.0,4,1.0 +740,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)OCC12,OCC12C(O)OC1(n1nn[nH]c1=O)C(O)C2n1nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,314.2180000000001,1.0,4,1.0 +740,c1ncc2c(n1)ncn2C1CCCO1,C(C1(CO)C(O)C(O)C(n2c3c(nc2)ncnc3N)O1)O,0.6981112,0.6981111764907837,159.76999999999998,0.3402309,297.271,1.0,3,1.0 +740,c1cc2nc(Oc3cncnc3)ncc2cn1,N#Cc1ncnc(N)c1Oc1nc2c(C#N)cnc(N)c2c(N)n1,0.7712223,0.7712222933769226,199.32,0.45871052,320.27600000000007,1.0,3,1.0 +740,O=c1[nH]ncn1C1CC(n2cnnn2)C1,C1(n2cn[nH]c2=O)C(O)C(CO)(n2nnnc2)C1O,0.68882346,0.6888234615325928,154.97,0.32683143,269.221,1.0,3,1.0 +740,O=c1[nH]nnn1C1C2COC1C(n1cnnn1)C2,OC1C2(CO)C(O)OC(C1n1cnnn1)C2n1c(=O)[nH]nn1,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,312.24600000000004,1.0,4,1.0 +740,O=c1[nH]nnn1C12CC(n3cnnn3)C1CO2,C1(n2cnnn2)(CO)C(O)C2(n3c(=O)[nH]nn3)C1(CO)C(O)O2,0.7677148,0.76771479845047,197.31999999999996,0.45248035,328.24500000000006,1.0,4,1.0 +750,O=c1c2cncnc2ncn1C1CCCC1,c12c(N)ncnc1ncn(C1[C@H](O)[C@@H](O)C(O)C1(O)CO)c2=O,0.75077456,0.7507745623588562,187.83999999999997,0.4231834,325.2810000000001,1.0,3,1.0 +750,O=c1[nH]ncn1C1CCCC1n1cn[nH]c1=O,C1(O)C(O)C(n2cn[nH]c2=O)C(n2cn[nH]c2=O)C1O,0.7024999,0.7024999260902405,162.04999999999998,0.346688,284.232,1.0,3,1.0 +750,O=c1[nH]nnn1[C@H]1CCC1n1cnnn1,n1nncn1C1(CO)[C@H](O)[C@H](O)[C@@H]1n1c(=O)[nH]nn1,0.71360797,0.7136079668998718,167.85999999999996,0.3633951,270.209,1.0,3,1.0 +750,O=c1[nH]nnn1C1CC2Oc3cncnc3NC21,n1n(C2C3(O)C(CO)(C2O)Oc2c(N)ncnc2N3)c(=O)[nH]n1,0.7677148,0.76771479845047,197.32,0.45248035,324.257,1.0,4,1.0 +750,c1cc2c(Oc3cncnc3)cnnc2cn1,c1nc(N)c2nnc(C#N)c(Oc3c(N)ncnc3N)c2c1,0.7280827,0.7280827164649963,175.53,0.3859599,295.266,1.0,3,1.0 +750,c1ncc2ncn(C3CCC3n3cnnc3)c2n1,c12c(ncn1C1C(n3cnnc3)(CO)C(O)C1O)c(N)ncn2,0.7005192,0.7005192041397095,161.01999999999998,0.34376383,318.297,1.0,4,1.0 +750,O=c1[nH]nnn1C1C2CC(n3cnnn3)CC1O2,C(O)C12C(n3nn[nH]c3=O)C(O1)CC(n1nnnc1)C2O,0.6924879,0.692487895488739,156.85999999999999,0.3320753,296.247,1.0,5,1.0 +750,O=c1[nH]ncn1C1CC2CC(n3nn[nH]c3=O)C21,OC1C2C(CO)(C(n3c(=O)[nH]nn3)C2O)C1n1cn[nH]c1=O,0.7269777,0.7269777059555054,174.93999999999997,0.38420522,311.25800000000004,1.0,4,1.0 +750,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C2OCC21,n1(C2C3C(O)OC3C(n3nn[nH]c3=O)C2(CO)O)nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,328.245,1.0,4,1.0 +750,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)OCC12,C(C1(n2nn[nH]c2=O)C(O)C2(n3c(=O)[nH]nn3)OC(O)C12CO)O,0.80122435,0.8012243509292603,217.2899999999999,0.5150355,344.2440000000001,0.99867743,4,1.0 +759,O=c1[nH]nnn1C1CCCC1n1cnnc1,[nH]1nnn(C2C(CO)(O)C(O)C(O)C2n2cnnc2)c1=O,0.72746485,0.7274648547172546,175.2,0.38497812,299.24700000000007,1.0,3,1.0 +759,O=c1[nH]nnn1C1CC(n2cncn2)C2OCOC21,[nH]1c(=O)n(C2C(CO)(O)C(n3cncn3)C3C2OC(O)O3)nn1,0.72414297,0.7241429686546326,173.43,0.37972826,327.25700000000006,1.0,4,1.0 +759,O=c1c2cncnc2ncn1C1CCCC1,[C@H]1(O)[C@@H](n2c(=O)c3c(nc2)ncnc3N)C(CO)(O)C(O)C1O,0.75077456,0.7507745623588562,187.83999999999997,0.4231834,325.281,1.0,3,1.0 +759,O=c1c2cncnc2ncn1[C@@H]1CCC1n1cnnn1,Nc1c2c(=O)n([C@@H]3[C@@H](O)[C@@H](O)C3(CO)n3cnnn3)cnc2ncn1,0.74556327,0.745563268661499,190.97999999999996,0.43283796,347.295,0.95747656,4,1.0 +759,O=c1[nH]nnn1C1C2Nc3ncncc3OC1O2,O1C2(CO)C(n3c(=O)[nH]nn3)C1(CO)Nc1c(c(N)ncn1)O2,0.7480128,0.7480127811431885,186.31999999999996,0.4185304,324.25700000000006,1.0,5,1.0 +759,O=c1c2cncnc2ncn1C1CCCO1,C1(O)(CO)C(O)C(O)C(n2c(=O)c3c(N)ncnc3nc2)O1,0.7305309,0.0,176.83999999999995,0.3898664,311.254,1.0,3,1.0 +759,O=c1[nH]nnn1CC1OC1C1OC1n1cnnn1,n1nnn(C2(CO)C(C3OC3C(CO)n3c(=O)[nH]nn3)O2)c1,0.7227503,0.7227503061294556,172.68999999999997,0.37754163,312.24600000000004,1.0,4,1.0 +759,c1cc2c(cn1)cnn2C1CCC1n1cnnn1,c12n(C3C(O)C(O)C3(CO)n3cnnn3)nc(CO)c1c(N)ncc2,0.7061067,0.7061067223548889,181.25,0.40311897,348.3230000000001,0.8733288,4,1.0 +759,O=c1[nH]ncn1C1CCCC1n1cncn1,c1(=O)n(C2C(n3cncn3)C(O)C(O)C2O)cn[nH]1,0.66362387,0.6636238694190979,142.08,0.29225776,268.233,1.0,3,1.0 +769,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C2OC21,n1[nH]c(=O)n(C2(CO)C3C(C(n4nn[nH]c4=O)C2O)O3)n1,0.736646,0.7366459965705872,180.13,0.399739,298.21900000000005,1.0,4,1.0 +769,c1cc2cncc(Oc3cncnc3)c2cn1,C(c1c2c(c(N)ncc2)c(Oc2c(N)ncnc2N)c(N)n1)#N,0.75225943,0.7522594332695007,188.66,0.42569932,309.293,1.0,3,1.0 +769,O=c1[nH]nnn1C1C2OCOC2C1n1nn[nH]c1=O,OCC1(n2nn[nH]c2=O)C(n2c(=O)[nH]nn2)C2OC(O)OC21,0.74753916,0.7475391626358032,186.05999999999992,0.4177359,314.2180000000001,1.0,4,1.0 +769,O=c1ccc2ccncc2n1S(=O)(=O)c1cccnc1,c1(=O)n(S(c2ccc(C#N)nc2)(=O)=O)c2c(N)nccc2cc1,0.6432136,0.6432136297225952,131.73,0.26611277,327.325,1.0,3,1.0 +769,O=c1c2cncnc2ncn1C1COC1n1cnnn1,C1(n2cnc3ncnc(N)c3c2=O)C(n2cnnn2)(CO)OC1O,0.73636824,0.7363682389259338,179.98,0.39928702,333.26800000000003,1.0,4,1.0 +769,O=c1c2cccnc2ncn1C1CCCC1,c12c(ncc(O)c1N)ncn([C@@H]1C(CO)(O)[C@H](O)[C@@H](O)[C@@H]1O)c2=O,0.76393175,0.7639317512512207,195.17999999999998,0.44583055,340.2920000000001,0.999986,3,1.0 +769,c1cc2c(cn1)ncn2C1CCC1n1cnnn1,OCC1(n2nnnc2)C(n2c3ccnc(N)c3nc2)C(O)C1O,0.7005192,0.7005192041397095,161.01999999999998,0.34376383,318.297,1.0,4,1.0 +769,O=c1[nH]nnn1C1CC2OCOC2C1n1nn[nH]c1=O,C1(n2nn[nH]c2=O)C2OC(O)OC2C(O)C1n1nn[nH]c1=O,0.74753916,0.7475391626358032,186.05999999999997,0.4177359,314.218,1.0,4,1.0 +769,O=c1[nH]nnn1[C@H]1CCC[C@@H]1n1nn[nH]c1=O,[C@@H]1(n2c(=O)[nH]nn2)[C@@H](n2c(=O)[nH]nn2)[C@H](O)[C@@H](O)[C@@H]1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +769,O=c1[nH]nnn1C1C2CC(CO2)C1n1cnnn1,n1nncn1C1C2(CO)C(O)C(OC2O)C1n1c(=O)[nH]nn1,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,312.24600000000004,1.0,4,1.0 +778,c1cn(C2CCCC2)cn1,OCC1(CO)[C@@H](O)[C@H](O)C(n2c(CO)nc(N)c2N)[C@@H]1O,0.7569079,0.7569078803062439,191.24,0.43363976,304.303,1.0,2,1.0 +778,O=c1[nH]nnn1[C@@H]1CCCC1n1cnnn1,n1nnn(C2(CO)C(O)C(O)[C@H](O)[C@H]2n2nn[nH]c2=O)c1,0.7512276,0.751227617263794,188.09,0.42395005,300.23500000000007,1.0,3,1.0 +778,O=c1[nH]nnn1C1CC2COC1C(n1nn[nH]c1=O)C2,OC1C2(CO)C(O)OC(C(n3c(=O)[nH]nn3)C2O)C1n1nn[nH]c1=O,0.03353012,0.03353011980652809,217.28999999999994,0.5150355,358.2710000000001,7.319277e-05,5,1.0 +778,c1nnnn1C1CC(n2cnnn2)C2OCCOC21,C1(O)OC2C(n3cnnn3)C(CO)(CO)C(n3cnnn3)C2OC1O,0.066718735,0.06671873480081558,186.57999999999998,0.41932532,356.29900000000004,0.0007082593,4,1.0 +778,c1cc2c(cn1)ncn2C1COC1n1cnnn1,c1cnc(N)c2c1n(C1C(n3cnnn3)(CO)OC1O)cn2,0.6791854,0.6791853904724121,150.01999999999998,0.3133033,304.27000000000004,1.0,4,1.0 +778,c1cnc(Oc2ncc3cnccc3n2)cn1,c12c(cnc(N)c1O)c(N)nc(Oc1c(C#N)nccn1)n2,0.71717703,0.7171770334243774,169.73999999999995,0.36887488,296.25,1.0,3,1.0 +778,O=c1[nH]nnn1C1CCCC1,C1(O)C(O)C(O)C(O)C1n1nn[nH]c1=O,0.66835845,0.6683584451675415,144.48999999999998,0.29855773,218.169,1.0,2,1.0 +778,O=c1[nH]nnn1C1C2Cc3cncnc3NC1C2,n1cnc(N)c2c1NC1(O)C(O)C(CO)(C1n1c(=O)[nH]nn1)C2O,0.78669536,0.7866953611373901,208.31999999999996,0.48687828,338.28400000000005,0.9999986,4,1.0 +778,O=c1[nH]nnn1C1CCC2COC(n3nn[nH]c3=O)C21,C1(O)C(n2nn[nH]c2=O)C2C(n3nn[nH]c3=O)OCC2C1O,0.73051226,0.730512261390686,176.82999999999996,0.38983655,312.2460000000001,1.0,4,1.0 +785,O=c1[nH]nnn1C1CC2COC1C2n1nn[nH]c1=O,n1[nH]c(=O)n(C2C3OC(O)C2(O)C(C)(CO)C3n2nn[nH]c2=O)n1,0.76722205,0.7672220468521118,197.06,0.45167148,342.272,0.99986327,4,1.0 +785,c1cc2c(Oc3cncnc3)cncc2cn1,c1nc(N)c(Oc2c(N)ncnc2N)c2ccnc(N)c12,0.7079056,0.7079055905342102,164.87,0.35475296,284.2830000000001,1.0,3,1.0 +785,O=c1[nH]nnn1C1CCCC1n1cnnn1,O=c1[nH]nnn1C1C(n2cnnn2)C(O)C(O)C1O,0.71360797,0.7136079668998718,167.85999999999999,0.3633951,270.20900000000006,1.0,3,1.0 +785,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,O[C@H]1[C@H](O)[C@@H](n2c(=O)[nH]nn2)C(O)(CO)[C@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.06,0.4860625,316.23400000000004,1.0,3,1.0 +785,O=c1[nH]nnn1C1C2COC1C2n1nn[nH]c1=O,n1(C2C3(CO)C(O)OC2(O)C3n2nn[nH]c2=O)nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,314.218,1.0,5,1.0 +785,O=c1c2cncnc2ncn1C1CCCC1,n1([C@@H]2[C@H](CO)[C@H](O)C(CO)[C@H]2O)c(=O)c2c(N)ncnc2nc1,0.7131324,0.713132381439209,167.61,0.36266902,323.30899999999997,1.0,3,1.0 +785,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,C1(n2c(=O)[nH]nn2)[C@](CO)(O)[C@@H](n2nn[nH]c2=O)[C@H](O)[C@@H]1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.2340000000001,1.0,3,1.0 +798,c1cc2cncc(Oc3cncnc3)c2cn1,c1(N)c2c(Oc3c(N)ncnc3N)c(N)ncc2c(O)c(C#N)n1,0.7876579,0.7876579165458679,208.89,0.48866695,325.2920000000001,1.0,3,1.0 +798,O=c1c2cncnc2ncn1C1C=CC(n2cnnn2)C1,C1(n2cnnn2)C(CO)(O)C(n2c(=O)c3c(nc2)ncnc3N)C(O)=C1CO,0.0,0.0,211.21,0.49594963,389.33200000000016,0.0,4,1.0 +798,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,OCC1(n2nn[nH]c2=O)[C@H](O)[C@H](n2nn[nH]c2=O)C1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.2080000000001,1.0,3,1.0 +798,O=c1c2cncnc2ncn1C1CCCC1,O[C@H]1[C@H](O)C(CO)(CO)[C@H](n2cnc3ncnc(N)c3c2=O)[C@H]1O,0.75077343,0.7507734298706055,187.83999999999997,0.4231834,339.3080000000001,0.99999547,3,1.0 +798,c1cnc(Oc2cnnc3cnccc23)cn1,c1(Oc2c3ccnc(N)c3nnc2C#N)nccnc1N,0.6781893,0.6781892776489258,149.51000000000002,0.31192687,280.25100000000003,1.0,3,1.0 +798,c1ncc2ncn(C3CC(n4cnnn4)C3)c2n1,C1(n2cnnn2)(CO)[C@@H](O)C(n2cnc3c2ncnc3N)C1O,0.7250451,0.7250450849533081,173.91,0.38114923,319.2850000000001,1.0,4,1.0 +798,c1cc2c(Oc3cncnc3)nccc2cn1,n1c(N)c(Oc2c3c(ccn2)c(C#N)nc(N)c3O)cnc1C#N,0.7375895,0.7375894784927368,180.63999999999996,0.40127692,320.27200000000005,1.0,3,1.0 +798,O=c1[nH]ncn1C1CCCC1n1cnnn1,O[C@@H]1C(O)C(n2cn[nH]c2=O)C(n2cnnn2)C1O,0.68882346,0.6888234615325928,154.97,0.32683143,269.221,1.0,3,1.0 +798,O=c1[nH]nnn1C1CCCC1,[nH]1c(=O)n([C@H]2[C@@](CO)(O)C(O)[C@H](O)[C@H]2O)nn1,0.7076187,0.7076187133789062,164.71999999999997,0.35432184,248.19500000000002,1.0,2,1.0 +798,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,n1[nH]c(=O)n([C@H]2[C@@](O)(CO)[C@H](O)C(n3nn[nH]c3=O)C2O)n1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.2340000000001,1.0,3,1.0 +798,O=c1[nH]nnn1C1C2OCOC2C1n1cnnn1,n1nn(C2(CO)C3C(OC(O)O3)C2n2c(=O)[nH]nn2)cn1,0.7102361,0.7102360725402832,166.08999999999997,0.3582681,298.219,1.0,4,1.0 +798,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,OCC1(O)[C@H](n2nn[nH]c2=O)[C@H](O)[C@@H](O)C1(n1c(=O)[nH]nn1)CO,0.81538165,0.815381646156311,228.29,0.549417,346.2600000000001,0.9866899,3,1.0 +798,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,C(C1(CO)C(O)C(n2nn[nH]c2=O)C(O)C1n1c(=O)[nH]nn1)O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,330.261,1.0,3,1.0 +809,O=c1[nH]nnn1C1CC(n2cnnn2)C1,O[C@H]1C(n2nnnc2)(CO)[C@@H](O)C1n1nn[nH]c1=O,0.71360797,0.7136079668998718,167.85999999999999,0.3633951,270.20900000000006,1.0,3,1.0 +809,O=c1[nH]nnn1C1CC(n2cnnn2)C1,n1n(C2(CO)[C@@H](O)C(n3nn[nH]c3=O)C2O)cnn1,0.71360797,0.7136079668998718,167.85999999999996,0.3633951,270.209,1.0,3,1.0 +809,O=c1[nH]nnn1[C@@H]1CCC[C@@H]1n1cnnn1,c1n([C@H]2[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]2n2nn[nH]c2=O)nnn1,0.7512276,0.751227617263794,188.08999999999997,0.42395005,300.23500000000007,1.0,3,1.0 +809,O=c1c2cncnc2ncn1C1CCCC1,n1([C@@H]2[C@H](O)C(CO)(CO)[C@@H](O)[C@@H]2O)c(=O)c2c(nc1)ncnc2N,0.75077343,0.7507734298706055,187.84,0.4231834,339.30800000000005,0.99999547,3,1.0 +809,c1nnnn1C1CCCC1n1cnnn1,OC1C(CO)(n2cnnn2)C(n2nnnc2)C(O)C1O,0.7141023,0.7141023278236389,168.12,0.36415088,284.23600000000005,1.0,3,1.0 +809,O=c1[nH]nnn1CCC1OC1n1nn[nH]c1=O,[C@]1(CO)(n2c(=O)[nH]nn2)C(C(O)C(n2c(=O)[nH]nn2)CO)O1,0.77303654,0.773036539554596,200.35999999999996,0.46195543,316.2340000000001,1.0,3,1.0 +809,O=c1c2cncnc2ncn1C1CCCC1,OCC1(CO)[C@@H](O)[C@H](O)C(n2cnc3c(c2=O)c(N)ncn3)C1O,0.75077343,0.7507734298706055,187.84,0.4231834,339.308,0.99999547,3,1.0 +809,O=c1[nH]nnn1C1CCCC1,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1n1nn[nH]c1=O,0.66835845,0.6683584451675415,144.48999999999998,0.29855773,218.169,1.0,2,1.0 +809,O=c1[nH]nnn1C1CCOC1n1nn[nH]c1=O,O=c1[nH]nnn1C1OC(CO)(CO)C(O)C1n1c(=O)[nH]nn1,0.76725703,0.767257034778595,197.06,0.45167148,316.23400000000004,1.0,3,1.0 +809,c1cnc(Oc2cnccn2)cn1,c1(C#N)c(Oc2nc(N)c(C#N)nc2C#N)nccn1,0.6950416,0.6950415968894958,158.18,0.33576265,264.208,1.0,2,1.0 +809,O=c1c2cncnc2ncn1C1CCCC1,OC1C(O)C(O)(CO)C(O)[C@H]1n1cnc2c(c(N)ncn2)c1=O,0.75077456,0.7507745623588562,187.83999999999997,0.4231834,325.28100000000006,1.0,3,1.0 +817,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,[C@@H]1(n2c(=O)[nH]nn2)[C@H](CO)C(n2c(=O)[nH]nn2)[C@H](O)[C@H]1O,0.75075644,0.7507564425468445,187.82999999999993,0.42315277,300.235,1.0,3,1.0 +817,O=c1[nH]nnn1C1CCC2(n3cnnn3)COC12,O1C2C(n3nn[nH]c3=O)C(CO)(CO)C(O)C2(n2nnnc2)C1O,0.7676798,0.7676798105239868,197.31999999999996,0.45248035,342.272,0.99986327,4,1.0 +817,O=c1[nH]nnn1C1CC2CC(n3nn[nH]c3=O)C2O1,[nH]1c(=O)n(C2C(C(O)CO)C3C(C(n4nn[nH]c4=O)C3O)O2)nn1,0.76722205,0.7672220468521118,197.05999999999995,0.45167148,342.27200000000005,0.99986327,4,1.0 +817,O=c1c2cncnc2ncn1C1CCCC1,O=c1n([C@@H]2[C@H](O)C(O)C(O)(CO)[C@@H]2O)cnc2ncnc(N)c21,0.75077456,0.0,187.84,0.4231834,325.28100000000006,1.0,3,1.0 +817,O=c1[nH]nnn1C1CC2OCC1C2n1nn[nH]c1=O,C1C2OC(O)C(CO)(C1n1nn[nH]c1=O)C2n1c(=O)[nH]nn1,0.73051226,0.730512261390686,176.82999999999998,0.38983655,312.24600000000004,1.0,4,1.0 +817,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,[C@H]1(CO)C(n2c(=O)[nH]nn2)[C@@H](O)[C@H](O)C1n1nn[nH]c1=O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,300.23500000000007,1.0,3,1.0 +817,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,n1[nH]c(=O)n([C@H]2C(CO)(n3c(=O)[nH]nn3)C(O)C(O)[C@@H]2O)n1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +817,O=c1c2cncnc2ncn1C1CCCC1,c1(N)c2c(=O)n([C@@H]3C(O)[C@H](O)[C@@H](O)[C@@H]3CO)cnc2ncn1,0.7131324,0.0,167.60999999999996,0.36266902,309.28200000000004,1.0,3,1.0 +828,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,[C@H]1(O)[C@@H](n2c(=O)[nH]nn2)[C@H](O)[C@@H](n2nn[nH]c2=O)C1(CO)CO,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,330.2610000000002,1.0,3,1.0 +828,O=c1c2cncnc2ncn1C1CCCC1,Nc1c2c(ncn1)ncn([C@H]1[C@H](O)[C@@H](O)C(O)C1(O)CO)c2=O,0.75077456,0.0,187.83999999999997,0.4231834,325.2810000000001,1.0,3,1.0 +828,O=c1[nH]nnn1[C@@H]1CCC[C@H]1n1nn[nH]c1=O,c1(=O)[nH]nnn1[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]1n1nn[nH]c1=O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +828,O=c1[nH]nnn1C1OC1n1cnnn1,C1(n2cnnn2)(CO)C(n2nn[nH]c2=O)(CO)O1,0.69886297,0.6988629698753357,160.15999999999997,0.3413313,256.182,1.0,3,1.0 +828,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,n1nn([C@H]2[C@@H](O)[C@H](O)C(n3c(=O)[nH]nn3)C2O)c(=O)[nH]1,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.20799999999997,1.0,3,1.0 +828,O=c1[nH]nnn1CCC1OC1Cn1nn[nH]c1=O,C1(C(n2c(=O)[nH]nn2)CO)C(C(O)C(CO)n2nn[nH]c2=O)O1,0.77303654,0.773036539554596,200.35999999999996,0.46195543,330.2610000000001,1.0,3,1.0 +828,O=c1[nH]nnn1C1CC2OCC1[C@H]2n1nn[nH]c1=O,O=c1[nH]nnn1[C@H]1C2OC(O)C1(CO)C(n1nn[nH]c1=O)C2O,0.76725703,0.767257034778595,197.05999999999995,0.45167148,328.24500000000006,1.0,4,1.0 +828,O=c1[nH]nnn1C1CC[C@H]1n1nn[nH]c1=O,O[C@@H]1C(n2c(=O)[nH]nn2)(CO)[C@H](n2nn[nH]c2=O)[C@H]1O,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +828,O=c1[nH]nnn1C1C2OC2C[C@@H]1n1nn[nH]c1=O,OC1[C@H](n2c(=O)[nH]nn2)C(n2nn[nH]c2=O)(CO)C2C1O2,0.736646,0.7366459965705872,180.12999999999997,0.399739,298.21900000000005,1.0,4,1.0 +828,O=c1[nH]nnn1[C@@H]1CCC[C@@H]1n1nn[nH]c1=O,c1(=O)n([C@H]2[C@@H](n3c(=O)[nH]nn3)[C@@H](O)[C@H](O)[C@H]2O)nn[nH]1,0.75075644,0.7507564425468445,187.83,0.42315277,286.208,1.0,3,1.0 +828,O=c1[nH]nnn1C1CC2CC(n3nn[nH]c3=O)C21,n1(C2C(O)C3C(O)C(n4c(=O)[nH]nn4)C23)c(=O)[nH]nn1,0.71311337,0.7131133675575256,167.59999999999997,0.36264,282.22,1.0,4,1.0 +837,O=c1c2cncnc2ncn1[C@H]1CCC1n1nn[nH]c1=O,c12c(ncnc1N)ncn([C@@H]1C(CO)(n3c(=O)[nH]nn3)[C@@H](O)[C@@H]1O)c2=O,0.0048147533,0.00481475330889225,210.94999999999993,0.49513334,363.29400000000004,2.2542388e-07,4,1.0 +837,O=c1[nH]nnn1C1CCOC1n1cnc2ncncc21,C1(n2c(=O)[nH]nn2)C(O)C(CO)(CO)OC1n1cnc2c1c(N)ncn2,0.0021837458,0.0021837458480149508,203.11,0.47055057,365.31000000000006,2.2130946e-08,4,1.0 +837,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)CCC12,C12C(CO)(n3c(=O)[nH]nn3)C(O)C1(n1c(=O)[nH]nn1)C(O)C2O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,328.245,1.0,4,1.0 +837,O=c1c2cncnc2ncn1C1CC=CC1,[C@H]1(n2cnc3ncnc(N)c3c2=O)C(O)(CO)C(O)=C(CO)C1O,0.75077444,0.7507744431495667,187.83999999999997,0.4231834,337.29200000000003,0.9999996,3,1.0 +837,O=c1[nH]nnn1[C@@H]1CCC[C@@H]1n1nn[nH]c1=O,O[C@@H]1[C@H](n2nn[nH]c2=O)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@@H]1O,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.208,1.0,3,1.0 +837,O=c1c2cncnc2ncn1C1CCCC1,c1(N)ncnc2ncn([C@@H]3C(O)[C@@H](O)[C@H](O)C3(CO)CO)c(=O)c12,0.75077343,0.0,187.83999999999997,0.4231834,339.3080000000001,0.99999547,3,1.0 +837,O=c1[nH]nnn1C1CC2CCOC2C1n1nn[nH]c1=O,n1n(C2C(n3nn[nH]c3=O)[C@@H](O)C3C(O)C(O)OC32)c(=O)[nH]n1,0.76725703,0.767257034778595,197.05999999999995,0.45167148,328.2450000000001,1.0,4,1.0 +837,O=c1[nH]nnn1C1CC[C@H]1n1nn[nH]c1=O,n1[nH]c(=O)n([C@H]2C(n3c(=O)[nH]nn3)(CO)C(O)C2O)n1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +837,O=c1[nH]ncn1C1CC(n2nn[nH]c2=O)C2OCOC21,c1(=O)n(C2C(O)(CO)C(n3c(=O)[nH]nn3)C3OC(O)OC32)cn[nH]1,0.7606638,0.7606638073921204,193.39999999999995,0.44031408,343.25600000000003,0.99957556,4,1.0 +845,O=c1[nH]ncn1C1C2OCCC2CC1n1nn[nH]c1=O,C1(n2c(=O)[nH]nn2)C(n2cn[nH]c2=O)C2OC(O)C(O)C2C1O,0.744086,0.7440860271453857,184.17,0.41197369,327.25700000000006,1.0,4,1.0 +845,O=c1[nH]nnn1[C@@H]1CC[C@@H](n2nn[nH]c2=O)C1,[C@H]1(O)[C@H](O)[C@@H](n2nn[nH]c2=O)[C@@](CO)(O)[C@@H]1n1nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.23400000000004,1.0,3,1.0 +845,O=c1[nH]nnn1[C@@H]1CCCC1n1cnnn1,c1nnnn1C1(CO)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O,0.7512276,0.751227617263794,188.08999999999995,0.42395005,300.235,1.0,3,1.0 +845,O=c1[nH]ncn1[C@H]1CCC1n1cnnn1,c1n([C@H]2[C@@H](O)[C@@H](O)C2(CO)n2cnnn2)c(=O)[nH]n1,0.68882346,0.6888234615325928,154.97000000000003,0.32683143,269.221,1.0,3,1.0 +845,O=c1c2cncnc2ncn1C1CCCC1,[C@H]1(O)C(O)C(O)(CO)[C@H](n2cnc3c(c2=O)c(N)ncn3)[C@H]1O,0.75077456,0.0,187.84,0.4231834,325.281,1.0,3,1.0 +845,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,c1(=O)n(C2[C@@H](O)[C@@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)nn[nH]1,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.20799999999997,1.0,3,1.0 +845,c1cn(C2CCC2n2cnnn2)cn1,N#Cc1nc(N)c(N)n1C1C(n2cnnn2)(CO)C(O)C1O,0.76880467,0.768804669380188,197.93999999999997,0.4544102,307.27400000000006,1.0,3,1.0 +845,O=c1c2cccnc2ncn1C1CCC1n1nn[nH]c1=O,n1[nH]c(=O)n(C2(CO)C(O)C(O)C2n2cnc3c(c(N)c(O)cn3)c2=O)n1,1.5360602e-05,1.536060153739527e-05,218.28999999999996,0.51817197,378.3050000000001,6.994405e-15,4,1.0 +857,c1cncc(Oc2cnccn2)c1,c1(Oc2ccc(C#N)nc2N)ncc(C#N)nc1N,0.6742977,0.6742976903915405,147.51999999999998,0.30658793,253.225,1.0,2,1.0 +857,O=c1[nH]nnn1[C@H]1CC[C@H](n2nn[nH]c2=O)C1,n1[nH]c(=O)n([C@@H]2C(O)(CO)[C@@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)n1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +857,O=c1[nH]ncn1C1CC2Nc3ncncc3OC21,OC1C2(O)Nc3c(c(N)ncn3)OC2C1(CO)n1cn[nH]c1=O,0.74456215,0.7445621490478516,184.42999999999998,0.412765,323.269,1.0,4,1.0 +857,O=c1[nH]nnn1C1C2OCOC2CC1n1ncnn1,n1cnn(C2C(O)C3C(OC(O)O3)C2n2c(=O)[nH]nn2)n1,0.7102361,0.7102360725402832,166.08999999999997,0.3582681,298.219,1.0,4,1.0 +857,O=c1[nH]nnn1C1CCCC1,O[C@H]1[C@H](O)[C@@](CO)(O)C(n2c(=O)[nH]nn2)[C@@H]1O,0.7076187,0.7076187133789062,164.71999999999994,0.35432184,248.19500000000002,1.0,2,1.0 +857,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,c1(=O)[nH]nnn1C1(CO)[C@H](O)[C@H](O)[C@H](O)[C@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.06,0.4860625,316.2340000000001,1.0,3,1.0 +857,O=c1[nH]nnn1[C@@H]1CCC[C@@H]1n1nn[nH]c1=O,[nH]1nnn([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]2n2c(=O)[nH]nn2)c1=O,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +857,O=c1[nH]nnn1C1CC(n2cnnn2)C1,OCC1(O)C(F)(n2c(=O)[nH]nn2)C(O)C1(n1nnnc1)CO,0.7512276,0.751227617263794,188.08999999999995,0.42395005,318.2250000000001,1.0,3,1.0 +857,O=c1c2cccnc2ncn1C1CC=CC1,C(O)C1(O)[C@H](n2c(=O)c3c(nc2)ncc(O)c3N)C(CO)C(O)=C1O,0.30857036,0.30857035517692566,195.17999999999998,0.44583055,352.3030000000001,0.06590113,3,1.0 +857,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,OC1(CO)[C@H](n2nn[nH]c2=O)C(O)C(n2c(=O)[nH]nn2)C1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.23400000000004,1.0,3,1.0 +857,O=c1[nH]nnn1CCCC1OC1n1cnnn1,c1nnnn1C1(CO)C(C(O)C(C(CO)n2c(=O)[nH]nn2)O)O1,0.77348906,0.7734890580177307,200.61999999999995,0.46276718,330.261,1.0,3,1.0 +857,O=c1[nH]ncn1[C@@H]1CCCC1n1cnnn1,c1n([C@@H]2C(O)C(O)C(O)C2(CO)n2nnnc2)c(=O)[nH]n1,0.72746485,0.7274648547172546,175.2,0.38497812,299.247,1.0,3,1.0 +872,O=c1[nH]nnn1[C@@H]1CCC[C@H]1n1nn[nH]c1=O,O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](n2nn[nH]c2=O)[C@@H]1n1c(=O)[nH]nn1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.20799999999997,1.0,3,1.0 +872,O=c1[nH]nn[nH]1,OCC(n1nn[nH]c1=O)C(C(O)CO)O,0.0,0.0,144.48999999999998,0.29855773,220.18500000000003,1.0,1,0.0 +872,O=c1[nH]nnn1C1CO1,OCC(C(C1C(CO)(n2nn[nH]c2=O)O1)O)O,0.6927977,0.6927977204322815,157.01999999999998,0.33252117,248.19500000000002,1.0,2,1.0 +872,O=c1c2cncnc2ncn1C1CCCC1,OC1C(O)C(O)[C@@H](n2c(=O)c3c(N)ncnc3nc2)C1(CO)CO,0.75077343,0.0,187.83999999999997,0.4231834,339.3080000000001,0.99999547,3,1.0 +872,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,O[C@@H]1C(CO)(CO)[C@H](n2nn[nH]c2=O)C(O)C1n1nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,330.261,1.0,3,1.0 +872,c1cncc(Oc2cncc3cnccc23)c1,c1nc(N)c(Oc2c(N)nc(C#N)c(O)c2N)c2c1c(N)ncc2,0.76538676,0.7653867602348328,196.0,0.44837645,324.30400000000003,1.0,3,1.0 +872,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,[C@@H]1(O)[C@@H](n2c(=O)[nH]nn2)[C@@](CO)(O)C(n2nn[nH]c2=O)[C@H]1O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +872,O=c1[nH]nnn1C1CO1,C(O)C(C1O[C@]1(CO)n1c(=O)[nH]nn1)O,0.65320474,0.6532047390937805,136.79,0.2787071,218.169,1.0,2,1.0 +872,O=c1[nH]nnn1[C@@H]1CC[C@@H](n2nn[nH]c2=O)C1,n1([C@H]2[C@@H](CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)c(=O)[nH]nn1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,300.235,1.0,3,1.0 +872,O=c1c2cncnc2ncn1C1CCC1n1cnnn1,c1(=O)c2c(ncnc2N)ncn1C1C(O)(CO)C(O)C1(n1nnnc1)CO,2.2136282e-05,2.2136282495921478e-05,211.20999999999995,0.49594963,377.3210000000001,2.1871394e-14,4,1.0 +872,O=c1[nH]nnn1C1CC2COC1C2n1nn[nH]c1=O,C(O)C12C(O)OC(C(CO)(n3nn[nH]c3=O)C1O)C2n1c(=O)[nH]nn1,0.03353012,0.03353011980652809,217.28999999999996,0.5150355,358.2710000000001,7.319277e-05,4,1.0 +872,O=c1[nH]nnn1C1CCCCC1,C(C1(CO)C(O)(CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1n1nn[nH]c1=O)O,0.7813565,0.7813565135002136,205.17999999999995,0.47703218,322.27400000000006,1.0,2,1.0 +872,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,[nH]1c(=O)n(C2[C@@H](O)[C@](CO)(n3c(=O)[nH]nn3)C2O)nn1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +872,O=c1[nH]nnn1[C@@H]1CCCC1n1cnnn1,c1nnnn1C1(CO)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@H]1O,0.7512276,0.751227617263794,188.08999999999995,0.42395005,300.235,1.0,3,1.0 +872,O=c1[nH]nnn1C1CCOC1n1cnnn1,OC1C(CO)(CO)OC(n2nnnc2)C1n1nn[nH]c1=O,0.7309973,0.7309973239898682,177.08999999999995,0.39061356,300.23500000000007,1.0,3,1.0 +884,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,O=c1[nH]nnn1C1(CO)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@H]1O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +884,O=c1[nH]nnn1[C@@H]1CCC1n1cnnn1,C1(CO)(n2nnnc2)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H]1O,0.71360797,0.7136079668998718,167.85999999999996,0.3633951,270.209,1.0,3,1.0 +884,O=c1[nH]nnn1C1CCC[C@@H]1n1nn[nH]c1=O,OCC1(n2nn[nH]c2=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1n1nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.2340000000001,1.0,3,1.0 +884,c1cncc(Oc2cncnc2)c1,n1cnc(N)c(Oc2c(N)nc(C#N)c(O)c2N)c1N,0.76538676,0.7653867602348328,196.0,0.44837645,274.244,1.0,2,1.0 +884,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,O=c1n(C2[C@@](CO)(O)[C@@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)nn[nH]1,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +884,c1ncn2c1NC1OCC1C2,O1C(O)C2(CO)C(O)n3c(N)nc(CO)c3NC21CO,0.7105413,0.710541307926178,166.24999999999997,0.35873026,288.26000000000005,1.0,3,1.0 +884,O=c1[nH]nnn1[C@@H]1CCC[C@@H]1n1cnnn1,C1(O)[C@@H](n2c(=O)[nH]nn2)[C@@H](n2nnnc2)[C@@](CO)(O)[C@@H]1O,0.7512276,0.751227617263794,188.08999999999997,0.42395005,300.235,1.0,3,1.0 +884,c1cncc(Oc2cncc3ccncc23)c1,n1c(N)c(Oc2c(N)nc(C#N)c(O)c2N)c2c(c1N)ccnc2N,0.8091928,0.8091927766799927,222.02,0.5298562,339.3190000000001,0.9999954,3,1.0 +884,O=c1c2cnccc2ncn1[C@@H]1C=CCC1,c1cnc(N)c2c1ncn([C@H]1C(CO)(O)C(O)C(CO)=C1O)c2=O,0.7269964,0.7269964218139648,174.95,0.38423494,336.3040000000001,0.9999999,3,1.0 +884,c1cc2cnn(C3CCCC3)c2cn1,[C@H]1(O)[C@H](O)C(n2nc(CO)c3c2c(N)ncc3)C(O)C1(O)CO,0.7328972,0.7328972220420837,178.10999999999999,0.39366722,326.3090000000001,1.0,3,1.0 +884,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,c1(=O)n(C2C(O)(CO)C(n3c(=O)[nH]nn3)(F)C2O)nn[nH]1,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,304.198,1.0,3,1.0 +884,O=c1[nH]nnn1[C@@H]1CCC[C@H]1n1nn[nH]1,n1([C@H]2[C@H](n3c(=O)[nH]nn3)[C@H](O)C(O)[C@]2(CO)O)nn[nH]1,0.75645906,0.7564590573310852,190.98999999999998,0.43286878,288.224,1.0,3,1.0 +896,c1cnc(Oc2cncnc2)cn1,c1(Oc2c(C#N)ncnc2N)ncc(C#N)nc1N,0.6993447,0.6993446946144104,160.41,0.3420376,254.213,1.0,2,1.0 +896,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,[nH]1c(=O)n([C@H]2[C@](O)(CO)[C@@H](n3c(=O)[nH]nn3)[C@@H](O)[C@@H]2O)nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +896,O=c1[nH]nnn1C1CCOC1n1nn[nH]c1=O,C(C(O)C1COC(n2nn[nH]c2=O)C1n1c(=O)[nH]nn1)O,0.73051226,0.730512261390686,176.82999999999996,0.38983655,300.235,1.0,3,1.0 +896,O=c1[nH]ncn1CCCCn1nn[nH]c1=O,[nH]1c(=O)n(C(CO)C(C(C(n2cn[nH]c2=O)CO)O)O)nn1,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,317.262,1.0,2,1.0 +896,O=c1[nH]nnn1C1CCCC1,[C@@H]1(O)C(CO)(CO)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@@H]1O,0.7076187,0.0,164.71999999999997,0.35432184,262.222,1.0,2,1.0 +896,O=c1[nH]nnn1C1CC2CC(n3nn[nH]3)C2C1,C12C(O)C(n3nn[nH]c3=O)[C@@H](O)C1(CO)C(n1nn[nH]1)(CO)C2O,0.79120094,0.7912009358406067,211.21999999999994,0.49598104,344.28800000000007,0.99860877,4,1.0 +896,O=c1[nH]ncn1C12CC(n3nn[nH]c3=O)C1CO2,C(C1(n2nn[nH]c2=O)C(O)C2(n3cn[nH]c3=O)OC(O)C12CO)O,0.7799098,0.7799097895622253,204.39999999999995,0.4745888,343.2560000000001,0.99957556,4,1.0 +896,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,OCC1(CO)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@@H](O)C1n1nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,330.2610000000001,1.0,3,1.0 +896,O=c1[nH]nnn1[C@@H]1CCCC1n1cnnn1,n1nn([C@H]2C(CO)(n3cnnn3)C(O)[C@@H](O)[C@@H]2O)c(=O)[nH]1,0.7512276,0.751227617263794,188.08999999999997,0.42395005,300.23500000000007,1.0,3,1.0 +896,c1cncc(Oc2ncc3cnccc3n2)c1,c1(Oc2c(N)c(O)c(C#N)nc2N)nc(N)c2c(N)ncc(C#N)c2n1,0.61539817,0.6153981685638428,232.68,0.56302595,350.3020000000001,0.4139426,3,1.0 +896,O=C1c2ncccc2CC1n1cnnn1,OCC1(n2cnnn2)C(=O)c2c(cc(O)c(N)n2)C1O,0.6990749,0.699074923992157,160.27,0.34164196,278.228,1.0,3,1.0 +896,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,[C@@H]1(O)[C@@H](O)[C@@H](n2nn[nH]c2=O)C(CO)(CO)[C@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.06,0.4860625,330.261,1.0,3,1.0 +908,O=c1[nH]nnn1C1CCC2OCC21,OCC12C(O)C(O)C(n3c(=O)[nH]nn3)C1(CO)C(O)O2,0.72512025,0.7251202464103699,173.94999999999996,0.38126773,290.23199999999997,1.0,3,1.0 +908,O=c1[nH]nnn1C1CC2Oc3cccnc3NC21,O1c2c(N)c(O)cnc2NC2(O)C(n3c(=O)[nH]nn3)C(CO)(CO)C12,0.21875797,0.2187579721212387,204.65999999999997,0.47540313,353.29500000000013,0.022020627,4,1.0 +908,O=c1[nH]nnn1C1CC2(n3cnnn3)COC12,OCC1(n2nn[nH]c2=O)C2OC(O)C2(n2nnnc2)C1(CO)CO,0.7676798,0.7676798105239868,197.31999999999994,0.45248035,342.27200000000016,0.99986327,4,1.0 +908,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,C1(CO)(O)[C@H](n2c(=O)[nH]nn2)C(O)[C@@H](O)[C@@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.06,0.4860625,316.2340000000001,1.0,3,1.0 +908,O=c1[nH]nnn1C1CCCC1,[nH]1c(=O)n([C@H]2[C@H](O)[C@H](O)[C@H](O)C2(CO)CO)nn1,0.7076187,0.0,164.71999999999997,0.35432184,262.222,1.0,2,1.0 +908,O=c1[nH]nnn1C1CCC2(n3nn[nH]c3=O)COC12,OCC1(CO)C(O)C2(n3c(=O)[nH]nn3)C(O)OC2C1n1c(=O)[nH]nn1,0.03353012,0.03353011980652809,217.28999999999996,0.5150355,358.271,7.319277e-05,4,1.0 +908,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,n1[nH]c(=O)n(C2[C@H](O)C(O)[C@@H](CO)C2(CO)n2c(=O)[nH]nn2)n1,0.78625613,0.0,208.05999999999995,0.4860625,330.261,1.0,3,1.0 +908,O=c1[nH]nnn1[C@@H]1CC[C@@H](n2nn[nH]c2=O)C1,[nH]1nnn([C@H]2[C@@](CO)(O)[C@H](n3c(=O)[nH]nn3)[C@H](O)[C@H]2O)c1=O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.2340000000001,1.0,3,1.0 +908,O=c1[nH]nnn1C1OC2CC1C2n1nn[nH]c1=O,O=c1[nH]nnn1C1C2(O)[C@@](CO)(O)C1(CO)C(n1c(=O)[nH]nn1)O2,0.80122435,0.8012243509292603,217.29,0.5150355,344.244,0.99867743,5,1.0 +908,c1ncc(Oc2cncc3ncncc23)cn1,c1(C#N)ncnc(N)c1Oc1c2c(ncnc2N)c(N)nc1N,0.7751043,0.775104284286499,201.55000000000004,0.4656723,310.28100000000006,1.0,3,1.0 +908,O=c1[nH]nnn1C1C[C@@H](n2nn[nH]c2=O)CO1,n1([C@H]2COC(CO)(n3c(=O)[nH]nn3)C2O)c(=O)[nH]nn1,0.73051226,0.730512261390686,176.82999999999998,0.38983655,286.208,1.0,3,1.0 +908,O=c1[nH]nnn1C1CC[C@@H]1n1nn[nH]c1=O,n1n(C2(CO)[C@H](O)C(O)[C@@H]2n2nn[nH]c2=O)c(=O)[nH]n1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,286.208,1.0,3,1.0 +922,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,n1nn([C@H]2C(CO)(n3nn[nH]c3=O)C(O)C(O)C2O)c(=O)[nH]1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +922,O=c1[nH]ncn1[C@H]1CCC(n2nn[nH]c2=O)C1,n1([C@@H]2C(O)C(n3c(=O)[nH]nn3)C(O)C2(O)CO)c(=O)[nH]nc1,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.24600000000004,1.0,3,1.0 +922,O=c1[nH]nnn1CC1CCCC1n1nn[nH]c1=O,n1n(C([C@]2(O)C(n3c(=O)[nH]nn3)[C@@H](O)[C@H](O)[C@@H]2O)CO)c(=O)[nH]n1,0.81538165,0.815381646156311,228.28999999999996,0.549417,346.2600000000001,0.9866899,3,1.0 +922,O=c1[nH]nnn1C1CCCCC1n1cnnn1,C1(O)C(O)C(O)C(O)C(n2c(=O)[nH]nn2)C1(CO)n1nnnc1,0.7866957,0.7866957187652588,208.31999999999994,0.48687828,330.261,1.0,3,1.0 +922,O=C1C=CC[C@H]1n1nn[nH]c1=O,O=c1[nH]nnn1[C@H]1C(=O)C(CO)=C(O)C1(CO)O,0.70155805,0.7015580534934998,161.56,0.34529543,258.18999999999994,1.0,2,1.0 +922,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,n1n[nH]c(=O)n1C1(CO)[C@H](O)[C@@H](O)[C@@H](n2nn[nH]c2=O)C1(CO)CO,0.015805187,0.015805186703801155,228.28999999999994,0.549417,360.2870000000002,7.18616e-06,3,1.0 +922,O=c1[nH]ncn1[C@@H]1CC[C@@H](n2nn[nH]c2=O)C1,c1n([C@H]2C(O)(CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)c(=O)[nH]n1,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.24600000000004,1.0,3,1.0 +922,O=c1[nH]nnn1CCC1CC(n2nn[nH]c2=O)CO1,C1(C(O)C(n2c(=O)[nH]nn2)CO)C(O)C(n2c(=O)[nH]nn2)CO1,0.76725703,0.767257034778595,197.05999999999997,0.45167148,330.2610000000001,1.0,3,1.0 +922,c1cc2cncc(Oc3cncnc3)c2cn1,c1nc(N)c(Oc2c(C#N)ncnc2N)c2c(N)nccc12,0.703633,0.7036330103874207,162.64,0.34836826,294.27799999999996,1.0,3,1.0 +922,O=c1[nH]ncn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,C1(CO)(CO)[C@@H](n2c(=O)[nH]nn2)[C@@H](O)[C@@H](O)[C@H]1n1cn[nH]c1=O,0.7639176,0.7639176249504089,195.17,0.44579953,329.2730000000001,1.0,3,1.0 +922,C1=C[C@@H](n2cnc3ncnc(Oc4cncnc4)c32)CC1,c1(Oc2c(N)ncnc2C#N)ncnc2ncn([C@H]3C(CO)(O)C(O)C(CO)=C3O)c12,0.0,0.0,229.56999999999994,0.55339354,428.36500000000024,0.0,4,1.0 +922,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C1,n1nn(C2(CO)[C@H](O)[C@H](n3nn[nH]c3=O)[C@H]2O)c(=O)[nH]1,0.75075644,0.7507564425468445,187.82999999999996,0.42315277,286.20799999999997,1.0,3,1.0 +922,c1cc2c(Oc3cncnc3)cncc2cn1,c12c(N)nccc1c(Oc1c(N)ncnc1N)c(N)nc2N,0.7562794,0.7562794089317322,190.89000000000001,0.43256047,299.298,1.0,3,1.0 +922,O=c1[nH]ncn1CCC[C@@H]1OC1n1cnnn1,n1nnn(C2(CO)[C@H](C(O)C(O)C(CO)n3cn[nH]c3=O)O2)c1,0.7505751,0.7505751252174377,187.73000000000002,0.42284623,329.2730000000001,1.0,3,1.0 +935,O=c1[nH]ncn1CCC1OCCC1n1nn[nH]c1=O,O=c1n(C2C(O)COC2C(C(CO)n2c(=O)[nH]nc2)O)nn[nH]1,0.744086,0.7440860271453857,184.17,0.41197369,329.27299999999997,1.0,3,1.0 +935,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,O[C@H]1[C@H](O)C(n2nn[nH]c2=O)[C@@](CO)(O)C1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.06,0.4860625,316.23400000000004,1.0,3,1.0 +935,O=c1[nH]nnn1C1CCC2(n3nn[nH]c3=O)OCC12,n1[nH]c(=O)n(C23[C@@H](O)[C@H](O)C(n4nn[nH]c4=O)C2(CO)C(O)O3)n1,0.80122435,0.8012243509292603,217.28999999999996,0.5150355,344.2440000000001,0.99867743,4,1.0 +935,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,[C@@H]1(O)[C@@H](n2c(=O)[nH]nn2)C(CO)(O)C(n2c(=O)[nH]nn2)C1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +935,c1cc2nc(Oc3cncnc3)ncc2cn1,O(c1nc(N)c2c(c(C#N)cnc2N)n1)c1c(N)ncnc1N,0.7751043,0.775104284286499,201.54999999999998,0.4656723,310.281,1.0,3,1.0 +935,O=c1[nH]ncn1C1C2COC1C2n1nn[nH]c1=O,n1(C2C3(CO)C(n4nn[nH]c4=O)C2(O)OC3O)c(=O)[nH]nc1,0.744086,0.7440860271453857,184.16999999999996,0.41197369,313.23,1.0,5,1.0 +935,O=C1C=CC[C@@H]1n1nn[nH]c1=O,[nH]1nnn([C@H]2C(CO)(O)C(O)=C(CO)C2=O)c1=O,0.70155805,0.7015580534934998,161.56,0.34529543,258.19,1.0,2,1.0 +935,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,OC1(CO)C(O)C(n2c(=O)[nH]nn2)[C@@H](O)[C@H]1n1nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.23400000000004,1.0,3,1.0 +935,O=c1[nH]nnn1CCn1nn[nH]c1=O,n1[nH]c(=O)n(C(C(C(O)CO)n2nn[nH]c2=O)O)n1,0.75075644,0.7507564425468445,187.82999999999998,0.42315277,274.197,1.0,2,1.0 +935,O=C1C=C[C@@H]1n1nn[nH]c1=O,C1(O)=C(CO)C(=O)[C@H]1n1nn[nH]c1=O,0.62219214,0.6221921443939209,121.1,0.24086495,198.13799999999998,1.0,2,1.0 +935,O=c1[nH]nnn1C1C2Nc3cnccc3OC1O2,O1C2(CO)C(n3nn[nH]c3=O)C1(CO)Oc1c(c(N)ncc1)N2,0.72414297,0.7241429686546326,173.43000000000004,0.37972826,323.269,1.0,5,1.0 +935,O=c1[nH]ncn1CCCn1nn[nH]c1=O,O=c1[nH]nnn1C(C(C(n1cn[nH]c1=O)CO)O)CO,0.7269777,0.7269777059555054,174.93999999999997,0.38420522,287.23600000000005,1.0,2,1.0 +935,O=c1[nH]nnn1CCn1nn[nH]c1=O,n1nn(C(CO)C(n2nn[nH]c2=O)CO)c(=O)[nH]1,0.71311337,0.7131133675575256,167.59999999999997,0.36264,258.198,1.0,2,1.0 +945,O=c1[nH]ncn1[C@@H]1CCC(n2nn[nH]c2=O)C1,c1n([C@@H]2C(CO)(O)C(O)C(n3c(=O)[nH]nn3)C2O)c(=O)[nH]n1,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.24600000000004,1.0,3,1.0 +945,O=c1[nH]nnn1C1CC2CC1C2n1nn[nH]c1=O,O=c1[nH]nnn1C1C2(O)C(n3c(=O)[nH]nn3)C(CO)(C1O)C2O,0.78625613,0.7862561345100403,208.05999999999992,0.4860625,328.245,1.0,5,1.0 +945,O=c1[nH]ncn1CCC1OC1CCn1nn[nH]c1=O,OCC(n1cn[nH]c1=O)C(O)C1OC1C(O)C(n1c(=O)[nH]nn1)CO,0.022150865,0.022150864824652672,207.69999999999996,0.4849331,359.2990000000001,2.2412498e-05,3,1.0 +945,O=c1[nH]nnn1CCC1CCC1n1nn[nH]c1=O,[C@H]1(O)C(n2nn[nH]c2=O)[C@@](C(O)C(n2nn[nH]c2=O)CO)(O)C1O,0.81538165,0.815381646156311,228.28999999999994,0.549417,346.2600000000001,0.9866899,3,1.0 +945,O=c1[nH]nnn1CCCOCn1nn[nH]c1=O,n1n[nH]c(=O)n1COC(CO)C(O)C(CO)n1nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,318.25000000000006,1.0,2,1.0 +945,c1cnc(Oc2ncc3cnccc3n2)cn1,c1(Oc2nc(N)c3c(c(O)c(CO)nc3N)n2)nccnc1N,0.75862825,0.758628249168396,192.20000000000002,0.4366033,316.28100000000006,1.0,3,1.0 +945,O=c1[nH]nnn1C1C[C@H](n2cnnn2)C2CCOC21,c1(=O)[nH]nnn1C1C2OC(O)C(O)C2[C@@H](n2cnnn2)C1(CO)O,0.7676798,0.7676798105239868,197.31999999999994,0.45248035,342.2720000000001,0.99986327,4,1.0 +945,O=c1[nH]nnn1C12CCC1(n1nn[nH]c1=O)CC2,n1nn(C23C(CO)(CO)C(O)C2(n2c(=O)[nH]nn2)C(O)C3O)c(=O)[nH]1,0.034260213,0.03426021337509155,228.28999999999994,0.549417,358.2710000000001,7.319277e-05,4,1.0 +945,O=c1[nH]nnn1C1CC[C@@H](n2nn[nH]c2=O)C1,OC1C(n2nn[nH]c2=O)C(CO)(O)[C@H](n2c(=O)[nH]nn2)C1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +945,O=c1[nH]nnn1C1C2COC2C1n1nn[nH]c1=O,OCC1(n2nn[nH]c2=O)C(n2c(=O)[nH]nn2)C2C1(CO)C(O)O2,0.76725703,0.767257034778595,197.05999999999992,0.45167148,328.2450000000001,1.0,4,1.0 +958,c1cncc(Oc2cnccn2)c1,c1(O)c(C#N)nc(N)c(Oc2ncc(C#N)nc2N)c1N,0.76143056,0.761430561542511,193.77000000000004,0.4414596,284.2390000000001,1.0,2,1.0 +958,O=c1[nH]nnn1CCC1OC1n1nn[nH]c1=O,n1(C2(CO)C(C(C(CO)n3c(=O)[nH]nn3)O)O2)nn[nH]c1=O,0.77303654,0.773036539554596,200.35999999999999,0.46195543,316.23400000000004,1.0,3,1.0 +958,O=c1[nH]nnn1C1CC(n2nn[nH]c2=O)C2OC21,O=c1n(C2C3(O)C(C(n4nn[nH]c4=O)C2(CO)CO)O3)nn[nH]1,0.77303654,0.773036539554596,200.35999999999999,0.46195543,328.24499999999995,1.0,4,1.0 +958,O=c1[nH]ncn1C12OCCC1CC2n1nn[nH]c1=O,c1(=O)[nH]nnn1C1C(O)C2C(O)C(O)OC21n1cn[nH]c1=O,0.744086,0.7440860271453857,184.17,0.41197369,313.23,1.0,4,1.0 +958,O=c1[nH]nnn1[C@H]1CC[C@@H](n2nn[nH]2)C1,O=c1n([C@H]2[C@H](O)[C@@H](O)[C@@H](n3nn[nH]3)C2(CO)CO)nn[nH]1,0.75645906,0.7564590573310852,190.98999999999998,0.43286878,302.251,1.0,3,1.0 +958,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,[nH]1c(=O)n([C@@H]2[C@@](CO)(O)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +958,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,[nH]1nnn([C@H]2[C@](NO)(CO)[C@H](O)C(n3nn[nH]c3=O)C2O)c1=O,0.80610627,0.8061062693595886,220.08999999999997,0.5238137,331.24900000000014,1.0,3,1.0 +958,c1cc2c(cn1)CC(n1cnnn1)C2,OCC1(O)C(n2nnnc2)(CO)C(O)c2c(N)nc(N)c(O)c21,0.7889879,0.7889878749847412,209.68,0.49114645,325.2850000000001,1.0,3,1.0 +958,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,O[C@@H]1C(n2nn[nH]c2=O)[C@](CO)(O)[C@@H](O)[C@@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +958,O=c1[nH]ncn1CC1OCC(CCCn2nn[nH]c2=O)O1,C1(O)C(C(C(O)C(CO)n2c(=O)[nH]nn2)O)OC(C(CO)n2cn[nH]c2=O)O1,0.0,0.0,233.85999999999996,0.5666686,405.3240000000001,0.0,3,1.0 +958,O=c1[nH]ncn1C1CCC(n2nn[nH]c2=O)CC1,OCC1(CO)[C@@H](O)C(n2nn[nH]c2=O)[C@@H](O)[C@@H](O)[C@H]1n1c(=O)[nH]nc1,0.022512952,0.022512951865792274,215.39999999999998,0.50910467,359.29900000000004,2.2412498e-05,3,1.0 +958,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,C1(n2nn[nH]c2=O)C(CO)(CO)[C@@H](O)C(n2nn[nH]c2=O)C1O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,330.261,1.0,3,1.0 +958,O=c1[nH]ncn1[C@H]1CC[C@@H](n2nn[nH]c2=O)C1,[nH]1ncn([C@@H]2C(O)(CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)c1=O,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.2460000000001,1.0,3,1.0 +969,c1cncc(Oc2cccnc2)c1,n1c(C#N)c(O)c(N)c(Oc2c(N)nc(C#N)c(O)c2N)c1N,0.8172343,0.8172342777252197,227.13,0.5458078,314.26500000000004,1.0,2,1.0 +969,O=c1[nH]nnn1CC1CC(n2nn[nH]c2=O)O1,O1C(CO)(n2c(=O)[nH]nn2)C(O)C1(C(CO)n1c(=O)[nH]nn1)CO,0.79800564,0.7980056405067444,217.29,0.5150355,346.2600000000001,0.9866899,3,1.0 +969,O=c1[nH]ncn1[C@@H]1CCC(n2nn[nH]c2=O)C1,C1(CO)(O)[C@H](n2cn[nH]c2=O)C(O)C(O)C1n1c(=O)[nH]nn1,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,315.24600000000004,1.0,3,1.0 +969,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,O=c1[nH]nnn1C1C(O)C(O)C(O)C1(n1c(=O)[nH]nn1)CO,0.78625613,0.0,208.05999999999997,0.4860625,316.23400000000004,1.0,3,1.0 +969,O=c1[nH]ncn1C1CCCCC1,c1(=O)[nH]ncn1[C@H]1C(CO)(CO)C(O)(CO)[C@H](O)[C@@H](O)[C@@H]1O,0.75878924,0.7587892413139343,192.28999999999996,0.43688136,321.286,1.0,2,1.0 +969,O=c1[nH]nnn1C1CCCC1n1nn[nH]c1=O,O[C@H]1[C@@H](O)[C@@H](O)C(CO)(n2c(=O)[nH]nn2)C1(CO)n1c(=O)[nH]nn1,0.81538165,0.0,228.2899999999999,0.549417,346.26000000000005,0.9866899,3,1.0 +969,O=c1[nH]nnn1C1C2COC1(n1cnnn1)C2,C1(O)C2(n3cnnn3)OC(O)C1(CO)C2n1nn[nH]c1=O,0.7309973,0.7309973239898682,177.09,0.39061356,298.21900000000005,1.0,5,1.0 +969,O=c1[nH]nnn1C1CCC[C@@H]1n1nn[nH]c1=O,OC1C(O)[C@H](n2c(=O)[nH]nn2)C(CO)(n2c(=O)[nH]nn2)[C@@H]1O,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +969,O=c1[nH]nnn1C1CCC2COC(n3nn[nH]c3=O)C21,C(C)(C1C(n2nn[nH]c2=O)C2C(n3c(=O)[nH]nn3)OCC2[C@@H]1O)O,0.7305088,0.7305088043212891,176.82999999999996,0.38983655,340.3000000000001,0.9999859,4,1.0 +969,O=c1[nH]nnn1C12Cc3ncncc3CC1CO2,C1c2c(c(N)ncn2)C(O)C2(CO)C1(n1nn[nH]c1=O)OC2,0.7082689,0.7082688808441162,165.05999999999997,0.35529938,307.2700000000001,1.0,4,1.0 +969,c1cncc(Oc2cncc3ccncc23)c1,c1nc(N)c(Oc2c(N)nc(C#N)c(O)c2N)c2c1ccnc2N,0.76538676,0.7653867602348328,196.00000000000003,0.44837645,324.30400000000003,1.0,3,1.0 +981,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,[C@@H]1(O)[C@H](n2nn[nH]c2=O)[C@](O)(CO)C(n2c(=O)[nH]nn2)[C@H]1O,0.78625613,0.0,208.05999999999997,0.4860625,316.234,1.0,3,1.0 +981,O=c1[nH]nnn1C1CCC2OCC21n1nn[nH]c1=O,OC1C2OC(O)C2(n2nn[nH]c2=O)C(n2nn[nH]c2=O)C1(O)CO,0.80122435,0.8012243509292603,217.28999999999994,0.5150355,344.24400000000014,0.99867743,4,1.0 +981,O=c1[nH]nnn1C1CCCC[C@H]1n1cnnn1,OC1C(CO)(n2c(=O)[nH]nn2)[C@H](n2nnnc2)C(O)C(O)C1O,0.7866957,0.7866957187652588,208.31999999999996,0.48687828,330.2610000000001,1.0,3,1.0 +981,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,n1nn(C2(CO)[C@H](O)C(n3c(=O)[nH]nn3)C(O)C2O)c(=O)[nH]1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +981,O=c1[nH]nnn1C1C2CC1c1cnccc1O2,c1cnc(N)c2c1OC1(O)C(n3nn[nH]c3=O)C2(O)C1(CO)CO,0.7593968,0.7593967914581299,192.62999999999997,0.4379322,338.28000000000014,0.9999986,5,1.0 +981,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)OCC12,n1(C23C(O)C(n4nn[nH]c4=O)(CO)C2C(O)O3)nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,314.2180000000001,1.0,4,1.0 +981,O=c1[nH]nnn1C1C2COC1C2,O1C(O)C2(CO)C(n3c(=O)[nH]nn3)C1(O)C2(CO)CO,0.72512025,0.7251202464103699,173.94999999999996,0.38126773,290.232,1.0,4,1.0 +981,O=c1[nH]nnn1CC1CC[C@@H](n2nn[nH]c2=O)C1,[C@H]1(O)[C@H](O)[C@](O)(C(CO)n2c(=O)[nH]nn2)[C@@H](O)[C@@H]1n1nn[nH]c1=O,0.81538165,0.815381646156311,228.28999999999994,0.549417,346.26000000000005,0.9866899,3,1.0 +981,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)CC1CO2,O1C2(n3nn[nH]c3=O)C(O)C(CO)(C(n3nn[nH]c3=O)C2O)C1O,0.80122435,0.8012243509292603,217.28999999999994,0.5150355,344.2440000000001,0.99867743,4,1.0 +981,O=c1[nH]nnn1C1CCC(n2cnnn2)C1,C1(O)C(O)C(n2c(=O)[nH]nn2)C(O)C1(n1cnnn1)CO,0.7512276,0.751227617263794,188.08999999999995,0.42395005,300.23500000000007,1.0,3,1.0 +981,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,n1(C2(CO)C(O)[C@@H](O)[C@H](O)[C@H]2n2c(=O)[nH]nn2)nn[nH]c1=O,0.78625613,0.7862561345100403,208.05999999999992,0.4860625,316.23400000000004,1.0,3,1.0 +981,O=c1[nH]nnn1[C@H]1CC[C@H](n2nn[nH]c2=O)C1,OCC1(O)C(O)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +988,O=c1[nH]nnn1C1C2CC(O2)C1n1nn[nH]c1=O,n1(C2C(CO)(n3nn[nH]c3=O)C3C(O)C2O3)c(=O)[nH]nn1,0.73051226,0.730512261390686,176.82999999999998,0.38983655,298.219,1.0,5,1.0 +988,O=c1[nH]nnn1C1C2COC21n1nn[nH]c1=O,C12(CO)C(O)OC1(n1c(=O)[nH]nn1)C(CO)2n1nn[nH]c1=O,0.76725703,0.767257034778595,197.05999999999997,0.45167148,314.218,1.0,4,1.0 +988,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,c1(=O)n([C@H]2C(O)C(O)C(n3c(=O)[nH]nn3)[C@@H]2O)nn[nH]1,0.75075644,0.0,187.82999999999996,0.42315277,286.20799999999997,1.0,3,1.0 +988,O=c1[nH]nnn1C1CC2OC1C2n1nn[nH]c1=O,n1(C2C3(CO)C(n4nn[nH]c4=O)C(O)C2(O)O3)c(=O)[nH]nn1,0.76725703,0.767257034778595,197.05999999999995,0.45167148,314.218,1.0,5,1.0 +988,c1cnc(Oc2cncc3ccncc23)cn1,c1cc2c(c(N)n1)c(Oc1c(N)nc(C#N)cn1)c(N)nc2N,0.75225943,0.7522594332695007,188.66,0.42569932,309.29300000000006,1.0,3,1.0 +988,O=c1[nH]nnn1C1CCC2(n3cnnn3)COC12,OCC1(CO)C2(n3nnnc3)C(O)OC2C(n2c(=O)[nH]nn2)C1O,0.7676798,0.7676798105239868,197.31999999999996,0.45248035,342.27200000000005,0.99986327,4,1.0 +988,O=c1[nH]ncn1C1C2CC1C(n1nn[nH]c1=O)C2,c1(=O)[nH]nnn1C1C2(O)C(n3cn[nH]c3=O)C(CO)(C1O)C2O,0.7639176,0.7639176249504089,195.16999999999996,0.44579953,327.257,1.0,5,1.0 +998,O=c1[nH]nnn1C1CC2(n3nn[nH]c3=O)CC1O2,n1(C2C(O)C3(n4c(=O)[nH]nn4)OC2(CO)C3O)c(=O)[nH]nn1,0.76725703,0.767257034778595,197.06,0.45167148,314.218,1.0,5,1.0 +998,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,[C@@H]1(O)[C@@H](n2c(=O)[nH]nn2)C(CO)(n2c(=O)[nH]nn2)[C@@H](O)[C@@H]1O,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +998,O=c1[nH]nnn1C1CC2=NCCC2(n2nn[nH]c2=O)C1,OC1C2(n3nn[nH]c3=O)C(CC1n1c(=O)[nH]nn1)=NC(O)C2,0.7363312,0.7363312244415283,179.95999999999995,0.39922678,309.24600000000004,1.0,4,1.0 +998,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,n1nn(C2(CO)C(O)[C@@H](O)C(n3c(=O)[nH]nn3)C2(CO)O)c(=O)[nH]1,0.81538165,0.815381646156311,228.28999999999994,0.549417,346.26000000000005,0.9866899,3,1.0 +998,O=c1[nH]nnn1C1CC2(n3cnnn3)CC1C2,C12(n3cnnn3)C(O)C(CO)(C(n3c(=O)[nH]nn3)(CO)C1O)C2O,0.78665984,0.786659836769104,208.31999999999996,0.48687828,342.27200000000005,0.99986327,5,1.0 +998,O=c1[nH]nnn1C1CC2CC1C2n1nn[nH]c1=O,O[C@]1(CO)C2(O)C(n3c(=O)[nH]nn3)C1(O)C(n1nn[nH]c1=O)[C@H]2O,0.8186704,0.818670392036438,228.28999999999996,0.549417,344.2440000000001,0.99867743,5,1.0 +998,O=c1[nH]nnn1CC1OCC1n1cnnn1,OC1C(CO)(n2cnnn2)C(C(n2c(=O)[nH]nn2)CO)O1,0.7309973,0.7309973239898682,177.08999999999997,0.39061356,300.23500000000007,1.0,3,1.0 +998,O=c1[nH]nnn1[C@@H]1CC[C@H](n2nn[nH]c2=O)C1,n1([C@@H]2C(O)C(CO)(O)[C@H](n3c(=O)[nH]nn3)[C@H]2O)c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 +998,O=c1[nH]nnn1C1CCCC[C@H]1n1cnnn1,C(O)C1(n2c(=O)[nH]nn2)[C@H](n2nnnc2)C(O)C(O)C(O)[C@@H]1O,0.7866957,0.7866957187652588,208.31999999999996,0.48687828,330.2610000000001,1.0,3,1.0 +998,O=c1[nH]nnn1C1CCC(n2cnnn2)C1,OC1C(O)C(F)(n2c(=O)[nH]nn2)C(O)C1(CO)n1nnnc1,0.7512276,0.751227617263794,188.08999999999997,0.42395005,318.225,1.0,3,1.0 +1005,O=c1[nH]nnn1C1CCC(n2nn[nH]c2=O)C1,c1(=O)[nH]nnn1C1C(O)C(O)C(n2nn[nH]c2=O)C1(CO)CO,0.78625613,0.7862561345100403,208.05999999999997,0.4860625,330.26100000000014,1.0,3,1.0 +1005,O=c1[nH]nnn1CC1OC1n1nn[nH]c1=O,n1[nH]c(=O)n([C@@]2(CO)C(C(n3c(=O)[nH]nn3)CO)O2)n1,0.736646,0.7366459965705872,180.13,0.399739,286.208,1.0,3,1.0 +1005,O=c1[nH]nnn1CC1CCC[C@H]1n1nn[nH]c1=O,n1n(C([C@@]2(O)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)c(=O)[nH]n1,0.81538165,0.815381646156311,228.28999999999996,0.549417,346.2600000000001,0.9866899,3,1.0 +1005,O=c1[nH]nnn1C1CCC[C@H]1n1nn[nH]c1=O,n1nn([C@H]2C(CO)(n3c(=O)[nH]nn3)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.2340000000001,1.0,3,1.0 +1005,O=c1[nH]nnn1C1CC[C@H](n2nn[nH]c2=O)C1,[C@H]1(O)C(CO)(O)C(CO)(n2c(=O)[nH]nn2)[C@H](O)[C@H]1n1nn[nH]c1=O,0.81538165,0.0,228.28999999999994,0.549417,346.26000000000005,0.9866899,3,1.0 +1005,O=c1[nH]nnn1CCC1CCC1n1nn[nH]c1=O,C1(n2nn[nH]c2=O)[C@](C(O)C(n2nn[nH]c2=O)CO)(O)[C@H](O)[C@H]1O,0.81538165,0.815381646156311,228.28999999999994,0.549417,346.26,0.9866899,3,1.0 +1005,O=c1[nH]nnn1C1CCC[C@@H]1n1nn[nH]c1=O,C1(O)[C@H](O)C(O)C(n2nn[nH]c2=O)(CO)[C@H]1n1c(=O)[nH]nn1,0.78625613,0.7862561345100403,208.05999999999995,0.4860625,316.23400000000004,1.0,3,1.0 diff --git a/experimental_reproduction/part_1/repeated_hallucinated_smiles_history.json b/experimental_reproduction/part_1/repeated_hallucinated_smiles_history.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/experimental_reproduction/part_1/repeated_hallucinated_smiles_history.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/experimental_reproduction/part_1/repeated_sampled_smiles_history.json b/experimental_reproduction/part_1/repeated_sampled_smiles_history.json new file mode 100644 index 0000000..8be2c3a --- /dev/null +++ b/experimental_reproduction/part_1/repeated_sampled_smiles_history.json @@ -0,0 +1,1654 @@ +{ + "O(C)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1": [ + 1, + 0.46133923530578613 + ], + "C1N(S(=O)(C)=O)CCC2(CCC(=O)N2)C1": [ + 1, + 0.5164762139320374 + ], + "c1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1OC": [ + 1, + 0.46133923530578613 + ], + "C1C(Oc2ccccc2OC)CN1c1ccc2ccccc2n1": [ + 1, + 0.4589918851852417 + ], + "C1C(NS(C2CC2)(=O)=O)CCC1": [ + 1, + 0.4793851375579834 + ], + "C1CC1CNS(=O)(C1CC1)=O": [ + 1, + 0.4793851375579834 + ], + "C1(C)C2(CCCC2)CCO1": [ + 1, + 0.4164525270462036 + ], + "C12(CCCC1O)CCCC2": [ + 1, + 0.4345349073410034 + ], + "c1(NC(=O)C2COc3ccccc3C2=O)ccccc1OC": [ + 1, + 0.5130332112312317 + ], + "N1(Cc2cccc(OC)c2)CC(CCO)N(CC=C(C)C)CC1": [ + 1, + 0.46133923530578613 + ], + "O=C(Nc1cc(C(F)(F)F)ccc1)c1ccc2c(c1)NC(=O)CO2": [ + 1, + 0.5182489156723022 + ], + "c1(OC2CN(c3ccc4c(cccc4)n3)C2)ccccc1OC": [ + 1, + 0.4589918851852417 + ], + "c12c(cc(C(Nc3ccccc3C)=O)cc1)OCC(=O)N2": [ + 1, + 0.5182489156723022 + ], + "c1c2c(c3c(n2CCCNC)C(=O)c2c(cccc2)C3=O)ccc1": [ + 1, + 0.48823967576026917 + ], + "c1c(OC)cccc1CN1CCN(CC=C(C)C)C(CCO)C1": [ + 1, + 0.46133923530578613 + ], + "c1c(Oc2cc3c(cc2)NC(=O)CO3)ncc(C(F)(F)F)c1": [ + 1, + 0.5052993297576904 + ], + "O=C1C2(CCC(=O)CC2)CCN1": [ + 1, + 0.4793851375579834 + ], + "c1(Oc2cc3c(cc2)NC(=O)CO3)ncc(C(F)(F)F)cc1": [ + 1, + 0.5052993297576904 + ], + "O=S(=O)(C1CC1)NC1CCC1": [ + 1, + 0.4793851375579834 + ], + "c1c(CC2(CO)CCCO2)ccc(OC)c1": [ + 1, + 0.46614575386047363 + ], + "Cc1ccc(NC(=O)CNC(c2ccc(F)cc2)=O)cc1": [ + 1, + 0.5011631846427917 + ], + "C1(=O)NC(=O)c2ccccc21": [ + 1, + 0.4793851375579834 + ], + "O1c2ncnc(N)c2CC1": [ + 1, + 0.5063686370849609 + ], + "c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1OC": [ + 1, + 0.46133923530578613 + ], + "c1c2c(n(C3(C#N)CCC3)nc2C(=O)NCc2ccccc2)ccc1": [ + 1, + 0.5243932604789734 + ], + "c1cccc2c1C(=O)c1n(CCCNC)c3ccccc3c1C2=O": [ + 1, + 0.48823967576026917 + ], + "C1CC(NS(C2CC2)(=O)=O)CC1": [ + 1, + 0.4793851375579834 + ], + "C1(CNS(C2CC2)(=O)=O)CCCO1": [ + 1, + 0.49604296684265137 + ], + "n1cn([C@H]2[C@](O)(CO)[C@@H](O)[C@@H]2O)c2c1c(NC1CC1)ncn2": [ + 1, + 0.6527313590049744 + ], + "c1cc(Oc2ccc(C(F)(F)F)cn2)cc2c1NC(=O)CO2": [ + 1, + 0.5052993297576904 + ], + "N1C(=O)COc2ccc(C(NCCCOCCOC)=O)cc21": [ + 1, + 0.5532705187797546 + ], + "O=C1NC(=O)c2ccccc21": [ + 1, + 0.4793851375579834 + ], + "c1cc(CN2CC(CCO)N(CC=C(C)C)CC2)c(OC)cc1": [ + 1, + 0.46133923530578613 + ], + "c1(S(=O)(=O)NC2CC2)ccc(F)cc1": [ + 1, + 0.4793851375579834 + ], + "CC(Nc1ccc2c(c1)OCC(=O)N2)=O": [ + 1, + 0.5182489156723022 + ], + "C1(=O)COc2cc(C(NCCCC)=O)ccc2N1": [ + 1, + 0.5182489156723022 + ], + "c1(F)ccc(S(=O)(N[C@@H](C2CC2)CO)=O)cc1": [ + 1, + 0.5163270831108093 + ], + "O=C1c2c(cccc2)OCC1C(=O)Nc1c(OC)cccc1": [ + 1, + 0.5130332112312317 + ], + "O=C(CCCCC)Nc1ccc2c(c1)NC(=O)CO2": [ + 1, + 0.5182489156723022 + ], + "c1cc(F)ccc1S(N[C@@H](C1CC1)CO)(=O)=O": [ + 2, + 0.5163270831108093 + ], + "c12c(c3c(n1CCCNC)C(=O)c1ccccc1C3=O)cccc2": [ + 1, + 0.48823967576026917 + ], + "c1ccc2c(c1)OCC(C(=O)Nc1ccccc1OC)C2=O": [ + 1, + 0.5130332112312317 + ], + "C1C(=O)Nc2c(cc(NC(=O)C)cc2)O1": [ + 1, + 0.5182489156723022 + ], + "c1c2c(cc(C(Nc3cc(OC)ccc3)=O)c1)NC(=O)CO2": [ + 1, + 0.5356295108795166 + ], + "c12c(cccc1)NC(=O)CO2": [ + 1, + 0.4655146598815918 + ], + "n1nncn1-c1ccc(-c2ccc3c(c2)OC(C)(C)O3)c(OC)c1": [ + 1, + 0.5254834890365601 + ], + "Oc1cc2c(cc1)C(=O)C(C)(CCCO)C2=O": [ + 1, + 0.5317265391349792 + ], + "O(C)c1cc(-n2cnnn2)ccc1-c1ccc2c(c1)OC(C)(C)O2": [ + 1, + 0.5254834890365601 + ], + "c1cc2c(cc1Oc1ncc(C(F)(F)F)cc1)OCC(=O)N2": [ + 1, + 0.5052993297576904 + ], + "c1(C)ccccc1NC(=O)c1cc2c(cc1)NC(=O)CO2": [ + 1, + 0.5182489156723022 + ], + "c12c(N)ncnc1OCC2": [ + 1, + 0.5063686370849609 + ], + "C1N(S(=O)(=O)C)CCC2(NC(=O)CC2)C1": [ + 1, + 0.5164762139320374 + ], + "c1c2c(ccc1Oc1ccc(C(F)(F)F)cn1)NC(=O)CO2": [ + 1, + 0.5052993297576904 + ], + "CC1(C)C2(CCC2)C(=O)NC1=O": [ + 1, + 0.4793851375579834 + ], + "C1CC2(NC(=O)CC2)CCN1S(=O)(=O)C": [ + 1, + 0.5164762139320374 + ], + "CC(=CCN1C(CCO)CN(Cc2ccccc2OC)CC1)C": [ + 1, + 0.46133923530578613 + ], + "C(F)(F)(c1ccc(Oc2ccc3c(c2)OCC(=O)N3)nc1)F": [ + 1, + 0.5052993297576904 + ], + "c12c(ccc(C#N)n1)C(=O)NC2": [ + 1, + 0.5151720643043518 + ], + "C1CCCC1(C#N)n1nnnc1": [ + 1, + 0.5181742310523987 + ], + "N1C(=O)COc2ccc(C(Nc3cccc(OC)c3)=O)cc21": [ + 1, + 0.5356295108795166 + ], + "C1C(=O)Nc2cc(C(=O)Nc3ccc(C)cc3)ccc2O1": [ + 1, + 0.5182489156723022 + ], + "O=S(N[C@H](CO)C1CC1)(=O)c1ccc(C#N)cc1": [ + 1, + 0.561566948890686 + ], + "n1c(N)c2c(c(O)c1C#N)COC2=O": [ + 1, + 0.5987623333930969 + ], + "O=C1NC2(CC1)CCN(S(=O)(C)=O)CC2": [ + 1, + 0.5164762139320374 + ], + "c1cccc(NC(c2c(O)c3c(cccc3)nc2)=O)c1C": [ + 1, + 0.5085663795471191 + ], + "O[C@@H]1[C@@H](n2nncc2)[C@](O)(CO)[C@H]1O": [ + 1, + 0.6034902334213257 + ], + "C1(Nc2ncnc3n([C@@H]4[C@@H](O)[C@H](O)[C@@]4(O)CO)cnc23)CC1": [ + 1, + 0.6527313590049744 + ], + "O=C(Nc1cc(OC)ccc1)c1ccc2c(c1)NC(=O)CO2": [ + 1, + 0.5356295108795166 + ], + "C(NC(=O)c1c2c(ccc1)c(N)ncc2)CN(C)C": [ + 1, + 0.5254082679748535 + ], + "c1nc2c(c(NC3CC3)n1)ncn2[C@H]1[C@](O)(CO)[C@@H](O)[C@@H]1O": [ + 1, + 0.6527313590049744 + ], + "O=c1ncnc2n1C[C@H](O)[C@@H]2O": [ + 1, + 0.5577989220619202 + ], + "c1(C(Nc2cccc(OC)c2)=O)ccc2c(c1)NC(=O)CO2": [ + 1, + 0.5356295108795166 + ], + "n1n(C2(CO)CCC=C2C)c(=O)[nH]n1": [ + 1, + 0.5492550730705261 + ], + "O1CC(=O)Nc2ccc(C(Nc3ccc(C)cc3)=O)cc21": [ + 1, + 0.5182489156723022 + ], + "c1(C#N)ccc(Oc2ccc3c(c2)OCC(=O)N3)nc1": [ + 1, + 0.5500994920730591 + ], + "C(C1(CO)OC(n2ccnn2)[C@@H](O)[C@@H]1O)O": [ + 1, + 0.6217175722122192 + ], + "C(Nc1cc(C(F)(F)F)ccc1)(=O)c1cc2c(cc1)OCC(=O)N2": [ + 1, + 0.5182489156723022 + ], + "c1nc(N)c2cccc(C(NCCN(C)C)=O)c2c1": [ + 1, + 0.5254082679748535 + ], + "c1cc(C#N)ccc1S(=O)(=O)N[C@H](CO)C1CC1": [ + 1, + 0.561566948890686 + ], + "c1c(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc(OC)cc1": [ + 1, + 0.5356295108795166 + ], + "n12c(NC3CC3)ccnc1c(C(NCC1OCCC1)=O)cn2": [ + 1, + 0.5430347323417664 + ], + "COc1cccc(NC(c2ccc3c(c2)C(=O)NCC3)=O)c1": [ + 1, + 0.5182489156723022 + ], + "c1cc(C(=O)Nc2cc(OC)ccc2)cc2c1NC(=O)CO2": [ + 1, + 0.5356295108795166 + ], + "c1c(Oc2nnc(C#N)cc2)cc2c(c1)NC(=O)CO2": [ + 1, + 0.5750471353530884 + ], + "C(#N)c1nnc(Oc2ncc(C#N)nc2)c2ccccc21": [ + 1, + 0.5970697402954102 + ], + "C(OC(c1ccc(F)cc1)=O)C(Nc1ccc2c(c1)OCC(=O)N2)=O": [ + 1, + 0.5681632161140442 + ], + "C1(=O)C(CCCO)(C)C(=O)c2c1ccc(O)c2": [ + 1, + 0.5317265391349792 + ], + "[C@H]1(O)[C@H](O)[C@@H](n2c3c(nc2)c(NC2CC2)ncn3)[C@]1(O)CO": [ + 1, + 0.6527313590049744 + ], + "c1cc(O)c(Br)c2ccnc(N)c12": [ + 1, + 0.5028888583183289 + ], + "O1CC(=O)Nc2cc(C(Nc3cc(OC)ccc3)=O)ccc21": [ + 1, + 0.5356295108795166 + ], + "C1([C@@H](CO)NS(c2ccc(C#N)cc2)(=O)=O)CC1": [ + 1, + 0.561566948890686 + ], + "c1cc(C(F)(F)F)cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)c1": [ + 1, + 0.0 + ], + "n1n([C@@H]2[C@@H](O)[C@H](O)[C@@]2(O)CO)ccn1": [ + 1, + 0.6034902334213257 + ], + "O=S(N[C@@H](C1CC1)CO)(c1ccc(C#N)cc1)=O": [ + 1, + 0.561566948890686 + ], + "n1([C@H]2[C@](O)(CO)[C@@H](O)[C@@H]2O)c2ncnc(NC3CC3)c2nc1": [ + 1, + 0.6527313590049744 + ], + "C(c1c(O)c2c(c(N)n1)C(=O)OC2)#N": [ + 1, + 0.5987623333930969 + ], + "C1(C)=CCCC1(n1c(=O)[nH]nn1)CO": [ + 1, + 0.5492550730705261 + ], + "C([C@@]1(O)[C@H](n2cncn2)[C@@H](O)[C@@H]1O)O": [ + 1, + 0.6034902334213257 + ], + "OCC1(n2c(=O)[nH]nn2)C(n2cncn2)C2C1O2": [ + 1, + 0.6339406371116638 + ], + "c1nc2n(c(=O)n1)C[C@H](O)[C@@H]2O": [ + 1, + 0.5577989220619202 + ], + "C1C(Nc2c3c(ncn2)c(O)c(C#N)cn3)C1": [ + 1, + 0.5703542828559875 + ], + "c1cc(C#N)nnc1Oc1cc2c(cc1)NC(=O)CO2": [ + 1, + 0.5750471353530884 + ], + "c1(S(=O)(=O)N[C@@H](C2CC2)CO)ccc(C#N)cc1": [ + 1, + 0.561566948890686 + ], + "c1nc(Oc2c3ccccc3c(C#N)nn2)cnc1C#N": [ + 1, + 0.5970697402954102 + ], + "Oc1c2c(c(N)nc1C#N)C(=O)OC2": [ + 1, + 0.5987623333930969 + ], + "c1cnc(N)c2nnc(C#N)c(O)c12": [ + 1, + 0.5977388024330139 + ], + "OC[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C1CC1": [ + 1, + 0.561566948890686 + ], + "N#Cc1c2c(cccc2)c(Oc2cnc(C#N)cn2)nn1": [ + 1, + 0.5970697402954102 + ], + "[C@H]1(O)[C@H](O)[C@](O)(CO)[C@@H]1n1cncn1": [ + 1, + 0.6034902334213257 + ], + "c1c(-c2ccc3c(c2)OCC(=O)N3)c(OC)cc(-n2nnnc2)c1": [ + 1, + 0.5634446740150452 + ], + "c1n(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)nnc1": [ + 1, + 0.6217175722122192 + ], + "[C@H]1(O)[C@H](O)[C@](O)(CO)[C@@H]1n1nncc1": [ + 1, + 0.6034902334213257 + ], + "O[C@@H]1[C@](O)(CO)[C@H](n2ncnc2)[C@H]1O": [ + 1, + 0.6034902334213257 + ], + "C(#N)c1c(C#N)c(N)c(C#N)c2cc(N)ccc12": [ + 1, + 0.6267606019973755 + ], + "c1(C#N)ccc(S(=O)(=O)N[C@H](CO)C2CC2)cc1": [ + 1, + 0.561566948890686 + ], + "c12c(c(N)c(CS(=O)(=O)O)nc1N)CCC2": [ + 1, + 0.6186333894729614 + ], + "C1(n2c3c(nc2)c(NC2CC2)ncn3)C(CO)(n2nnnc2)O1": [ + 1, + 0.6437274217605591 + ], + "C(c1c2c(cc(N)cc2)c(C#N)c(N)c1C#N)#N": [ + 1, + 0.6267606019973755 + ], + "c1(NC2CC2)ncnc2c1ncn2C1OC2CCCC2C(O)[C@H]1O": [ + 1, + 0.5910746455192566 + ], + "c1c(C(=O)OCC(Nc2ccc3c(c2)OCC(=O)N3)=O)ccc(F)c1": [ + 1, + 0.5681632161140442 + ], + "Brc1c(O)ccc2c(O)c(C#N)nnc12": [ + 1, + 0.5612574219703674 + ], + "O[C@@]1(CO)[C@H](n2cncn2)[C@@H](O)[C@@H]1O": [ + 1, + 0.6034902334213257 + ], + "c1n(C2[C@@H](O)[C@H](O)C(CO)(CO)O2)ncn1": [ + 1, + 0.6217175722122192 + ], + "c1cc(C(Nc2cc(OC)ccc2)=O)cc2c1NC(=O)CO2": [ + 1, + 0.5356295108795166 + ], + "OC[C@]1(O)[C@@H](n2nncc2)[C@@H](O)[C@@H]1O": [ + 1, + 0.6034902334213257 + ], + "c12c(cc(Oc3ccc(C#N)nn3)cc1)OCC(=O)N2": [ + 1, + 0.5750471353530884 + ], + "c1c2c(c(N)nc1)c(O)c(C#N)nc2N": [ + 1, + 0.6236554980278015 + ], + "[C@H]1(O)[C@H](O)C(CO)(CO)OC1n1c2c(nc1)c(NC1CC1)ncn2": [ + 1, + 0.6708888411521912 + ], + "n1cnc(NC2CC2)c2c1n([C@@H]1[C@@H](O)[C@H](O)[C@@]1(O)CO)cn2": [ + 1, + 0.6527313590049744 + ], + "c1n(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)ncn1": [ + 1, + 0.6217175722122192 + ], + "c1(Oc2c3ccccc3c(C#N)nn2)nnc(C#N)cc1": [ + 1, + 0.5970697402954102 + ], + "OCC1(CO)OC(n2c3c(c(NC4CC4)ncn3)nc2)[C@@H](O)[C@@H]1O": [ + 1, + 0.6708888411521912 + ], + "c1(Oc2nnc(C#N)c3ccccc23)ncc(C#N)nc1": [ + 1, + 0.5970697402954102 + ], + "n1n([C@@H]2[C@@H](O)[C@H](O)[C@]2(O)CO)cnc1": [ + 1, + 0.6034902334213257 + ], + "N#Cc1c2c(c(C#N)c(C#N)c1N)ccc(N)c2": [ + 1, + 0.6267606019973755 + ], + "[C@@]1(CO)(O)[C@@H](O)[C@H](O)[C@H]1n1ccnn1": [ + 1, + 0.6034902334213257 + ], + "c12c(O)c(O)nc(N)c1C(=O)OC2": [ + 1, + 0.5917619466781616 + ], + "N#Cc1c(N)c(C#N)c(C#N)c2ccccc21": [ + 1, + 0.5755541324615479 + ], + "c12c(C#N)c(N)c(C#N)c(C#N)c1ccc(N)c2": [ + 1, + 0.6267606019973755 + ], + "n1(C2(CO)C(n3cncn3)C(O)O2)nn[nH]c1=O": [ + 1, + 0.6673375964164734 + ], + "c1nccc(NC(=O)c2c(=O)ccc3c(c2)NC(=O)CO3)c1C": [ + 1, + 0.5755541324615479 + ], + "n1n(C2(CO)C(n3nn[nH]c3=O)C(O)C2O)cnn1": [ + 1, + 0.7136079668998718 + ], + "Oc1c2c(c(N)nc1O)C(=O)OC2": [ + 1, + 0.5917619466781616 + ], + "O[C@@H]1[C@@H](n2ccnn2)[C@@](CO)(O)[C@H]1O": [ + 1, + 0.6034902334213257 + ], + "C(#N)c1ccc(Oc2c3c(c(C#N)nn2)cccc3)nn1": [ + 1, + 0.5970697402954102 + ], + "n1(C2(C#N)COc3cc(O)ccc3C2=O)nnnc1": [ + 1, + 0.6080067753791809 + ], + "n1([C@H]2[C@](O)(CO)[C@@H](O)[C@@H]2O)cncn1": [ + 1, + 0.6034902334213257 + ], + "c1(C#N)c(O)c2c(c(N)n1)c(C)nnc2N": [ + 1, + 0.6491395235061646 + ], + "C(#N)c1c(O)c2c(c(N)n1)C(=O)OC2": [ + 1, + 0.5987623333930969 + ], + "n1cnn(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)c1": [ + 1, + 0.6217175722122192 + ], + "OC[C@]1(O)[C@@H](O)[C@H](O)[C@@H]1n1cncn1": [ + 1, + 0.6034902334213257 + ], + "[C@@]1(CO)(O)[C@@H](O)[C@H](O)[C@H]1n1ncnc1": [ + 1, + 0.6034902334213257 + ], + "c12ccc(C#N)nc1c(C#N)c(C#N)c(N)c2C#N": [ + 1, + 0.6478363871574402 + ], + "O[C@@H]1C(CO)(CO)OC(n2c3ncnc(NC4CC4)c3nc2)[C@H]1O": [ + 1, + 0.6708888411521912 + ], + "c1(C#N)c2c(c(Oc3cnc(C#N)cn3)nn1)cccc2": [ + 1, + 0.5970697402954102 + ], + "N#Cc1nc(N)c2c(c1O)c(O)c(C#N)nc2N": [ + 1, + 0.7097970843315125 + ], + "[C@@]1(CO)(O)[C@H](n2nncc2)[C@@H](O)[C@@H]1O": [ + 1, + 0.6034902334213257 + ], + "c1n(C2C(CO)(n3cnnn3)O2)c2ncnc(NC3CC3)c2n1": [ + 1, + 0.6437274217605591 + ], + "OC[C@@]1(O)[C@@H](O)[C@H](O)[C@@H]1n1cnc2c(NC3CC3)ncnc21": [ + 1, + 0.6527313590049744 + ], + "c1cccc2c1c(Oc1nnc(C#N)cc1)nnc2C#N": [ + 1, + 0.5970697402954102 + ], + "n1c(N)c2c(N)c(CO)c(O)cc2nc1C#N": [ + 2, + 0.663604199886322 + ], + "n1(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)nncc1": [ + 1, + 0.6217175722122192 + ], + "c1nc2c(c(NC3CC3)n1)ncn2C1[C@@H](O)[C@H](O)C(CO)(CO)O1": [ + 1, + 0.6708888411521912 + ], + "c1(-c2cc3c(cc2)NC(=O)CO3)c(OC)cc(-n2cnnn2)cc1": [ + 1, + 0.5634446740150452 + ], + "c12c(c(Br)c(O)cc1)nnc(C#N)c2O": [ + 1, + 0.5612574219703674 + ], + "n1cnc2ncn(C3[C@@H](O)[C@H](O)C(CO)(CO)O3)c(=O)c2c1N": [ + 1, + 0.7305309176445007 + ], + "n1(C2[C@@H](O)[C@H](O)C(CO)(CO)O2)ncnc1": [ + 2, + 0.6217175722122192 + ], + "C12(CCN(S(C)(=O)=O)CC1)CCC(=O)N2": [ + 1, + 0.5164762139320374 + ], + "N(c1ncnc2c1ncn2C1[C@@H](O)[C@H](O)C(CO)(CO)O1)C1CC1": [ + 1, + 0.6708888411521912 + ], + "Nc1c2c(c(N)nc1CO)C(=O)OC2": [ + 1, + 0.6031551361083984 + ], + "O[C@H]1[C@H](O)[C@](O)(CO)[C@@H]1n1cnc2c(NC3CC3)ncnc12": [ + 1, + 0.6527313590049744 + ], + "n1c(N)c2c(O)c(C#N)nc(N)c2cc1": [ + 1, + 0.6236554980278015 + ], + "C1(n2c(=O)c3c(N)ncnc3nc2)[C@@H](O)[C@H](O)C(CO)(CO)O1": [ + 1, + 0.7305309176445007 + ], + "O1C(CO)(n2nn[nH]c2=O)C(n2cncn2)C1O": [ + 1, + 0.6673375964164734 + ], + "Cc1c2c(O)c(C#N)cc(N)c2c(N)nn1": [ + 1, + 0.6236554980278015 + ], + "c12c(c(C)nnc1N)c(N)nc(C#N)c2O": [ + 1, + 0.6491395235061646 + ], + "n1(C2C(CO)(n3nnnc3)O2)c2ncnc(NC3CC3)c2nc1": [ + 1, + 0.6437274217605591 + ], + "c1cnnn1C1OC(CO)(CO)[C@@H](O)[C@@H]1O": [ + 1, + 0.6217175722122192 + ], + "c12ccccc1c(Oc1c3c(cccc3)c(C#N)nn1)nnc2C#N": [ + 1, + 0.5970697402954102 + ], + "C(c1nnc(Oc2ccc(C#N)nn2)c2ccccc12)#N": [ + 1, + 0.5970697402954102 + ], + "n1nncn1C1(CO)C(n2nn[nH]c2=O)C(O)C1O": [ + 1, + 0.7136079668998718 + ], + "c12c(N)nccc1c(N)nc(C#N)c2O": [ + 1, + 0.6236554980278015 + ], + "C(#N)c1nc(N)c2c(c1O)c(N)nnc2C": [ + 1, + 0.6491395235061646 + ], + "c1nc2ncn(C3OC(CO)(CO)[C@@H](O)[C@@H]3O)c2c(NC2CC2)n1": [ + 1, + 0.6708888411521912 + ], + "O=C1Nc2c(cc(NC(COC(=O)c3ccc(F)cc3)=O)cc2)OC1": [ + 1, + 0.5681632161140442 + ], + "c1(=O)[nH]nnn1C1(CO)C(O)C(O)C1n1c(=O)[nH]nn1": [ + 2, + 0.0 + ], + "O=c1n(C2(CO)C(n3cncn3)C(O)O2)nn[nH]1": [ + 1, + 0.6673375964164734 + ], + "[nH]1nnn(C2(CO)C3OC3C2n2ncnc2)c1=O": [ + 1, + 0.6339406371116638 + ], + "n1nn(C2C(n3c(=O)[nH]nn3)C3OC3C2O)c(=O)[nH]1": [ + 1, + 0.6983618140220642 + ], + "[C@@H]1(O)C(CO)(CO)OC(n2nncc2)[C@H]1O": [ + 1, + 0.6217175722122192 + ], + "N#Cc1c2nc(C#N)ccc2c(C#N)c(N)c1C#N": [ + 1, + 0.6478363871574402 + ], + "Nc1c2c(c(O)c(C#N)n1)c(N)nc(C#N)c2O": [ + 1, + 0.7097970843315125 + ], + "c1(O)c(C#N)nc(N)c2c(C)nnc(N)c12": [ + 1, + 0.6491395235061646 + ], + "C1(n2nn[nH]c2=O)(CO)C2OC2C1n1cncn1": [ + 1, + 0.6339406371116638 + ], + "O[C@@H]1C(n2c3c(NC4CC4)ncnc3nc2)OC(CO)(CO)[C@H]1O": [ + 1, + 0.6708888411521912 + ], + "OCC1(n2c(=O)[nH]nn2)C(O)C(O)C1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "Nc1c2c(c(O)c(C#N)n1)c(O)c(C#N)nc2N": [ + 1, + 0.7097970843315125 + ], + "n1cn(C2OC(CO)(CO)[C@@H](O)[C@@H]2O)c2c1c(NC1CC1)ncn2": [ + 1, + 0.6708888411521912 + ], + "O1C(n2cnc3ncnc(NC4CC4)c23)[C@@H](O)[C@H](O)C1(CO)CO": [ + 1, + 0.6708888411521912 + ], + "c1(NC2CC2)c2n(C3OC(CO)(CO)C(O)C3O)cnc2ncn1": [ + 1, + 0.6708888411521912 + ], + "N#Cc1nc(N)c2c(ncc(O)c2N)n1": [ + 1, + 0.6491395235061646 + ], + "C1(CO)(n2nn[nH]c2=O)C(n2cncn2)C(O)C1O": [ + 1, + 0.6888234615325928 + ], + "C(C1(CO)[C@@H](O)[C@H](O)C(n2c3c(NC4CC4)ncnc3nc2)O1)O": [ + 1, + 0.6708888411521912 + ], + "OCC1(CO)OC(n2cnc3c(NC4CC4)ncnc23)[C@@H](O)[C@@H]1O": [ + 1, + 0.6708888411521912 + ], + "Nc1nc(O)nc2nc(O)c(O)c(N)c21": [ + 1, + 0.6818779110908508 + ], + "c1(=O)[nH]nnn1C1[C@@H](O)C(O)C(O)C1n1c(=O)[nH]nn1": [ + 1, + 0.7507564425468445 + ], + "n1(C2(CO)OC(O)C2n2ncnc2)c(=O)[nH]nn1": [ + 1, + 0.6673375964164734 + ], + "c1cc2ncn(C3[C@@H](O)[C@H](O)C(CO)(CO)O3)c(=O)c2cc1N": [ + 1, + 0.6812149286270142 + ], + "[C@@H]1(O)C(n2cnc3c(c2=O)c(N)ncn3)OC(CO)(CO)[C@H]1O": [ + 1, + 0.7305309176445007 + ], + "n1(C2C(O)C(O)C2(n2c(=O)[nH]nn2)CO)nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "c1(N)c(C#N)c2c(c(C#N)c1C#N)nnc(C#N)c2C": [ + 1, + 0.6732012033462524 + ], + "OCC1(n2nn[nH]c2=O)OC(O)C1n1ncnc1": [ + 1, + 0.6673375964164734 + ], + "n1n[nH]c(=O)n1C1(CO)C(O)C(n2nn[nH]c2=O)(CO)O1": [ + 1, + 0.767257034778595 + ], + "n1[nH]c(=O)n(C2C(O)C(O)C(O)C2n2nn[nH]c2=O)n1": [ + 1, + 0.7507564425468445 + ], + "O[C@H]1[C@H](O)C(CO)(CO)OC1n1c2c(c(NC3CC3)ncn2)nc1": [ + 1, + 0.6708888411521912 + ], + "C1(CO)(CO)OC(n2cnc3c(c(N)ncn3)c2=O)C(O)C1O": [ + 1, + 0.7305309176445007 + ], + "O=c1n(C2(CO)C(n3c(=O)[nH]nn3)C2O)nn[nH]1": [ + 1, + 0.7131133675575256 + ], + "C1(O)C(n2cncn2)C(n2nn[nH]c2=O)C(O)C1O": [ + 1, + 0.6888234615325928 + ], + "n1cnc(N)c2c1ncn(C1OC(CO)(CO)[C@@H](O)[C@@H]1O)c2=O": [ + 1, + 0.7305309176445007 + ], + "n1(C2(CO)C(O)C(O)C2n2c(=O)[nH]nn2)nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "n1nnn(C2(CO)C(n3nn[nH]c3=O)C(O)C2O)c1": [ + 1, + 0.7136079668998718 + ], + "c1(N)ncnc2c1c(=O)n(C1OC(CO)(CO)C(O)C1O)cn2": [ + 1, + 0.7305309176445007 + ], + "C1(n2nn[nH]c2=O)(CO)C(n2c(=O)[nH]nn2)C(O)C1O": [ + 1, + 0.7507564425468445 + ], + "n1c(C#N)c(Oc2nc3c(c(N)ncc3C#N)c(N)n2)ncc1": [ + 1, + 0.7238984704017639 + ], + "C1(O)C(CO)(n2nn[nH]c2=O)OC1(CO)n1c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "C1(n2nn[nH]c2=O)C(O)C(O)C(O)C1n1ncnc1": [ + 1, + 0.6888234615325928 + ], + "OCC1(n2nn[nH]c2=O)C(n2nn[nH]c2=O)C(O)C1O": [ + 1, + 0.7507564425468445 + ], + "n1n(C2C(O)C(O)[C@H](O)C2n2nn[nH]c2=O)c(=O)[nH]n1": [ + 1, + 0.7507564425468445 + ], + "C1(CO)(C#N)OC(CO)(n2nn[nH]c2=O)[C@@H]1O": [ + 1, + 0.6933009624481201 + ], + "c1(=O)n(C2C(n3cncn3)C(O)C(O)C2O)nn[nH]1": [ + 1, + 0.6888234615325928 + ], + "c1n(C2C(O)C(O)C(O)C2n2nn[nH]c2=O)c(=O)[nH]n1": [ + 1, + 0.7269777059555054 + ], + "OC1C(O)C(n2nn[nH]c2=O)C(n2nn[nH]c2=O)C1O": [ + 1, + 0.7507564425468445 + ], + "C1(O)[C@H](n2cnc3ccc(N)cc3c2=O)C(CO)(O)[C@H](O)[C@H]1O": [ + 1, + 0.7025191187858582 + ], + "[nH]1nnn(C2(CO)OC(CO)(n3nn[nH]c3=O)C2O)c1=O": [ + 1, + 0.767257034778595 + ], + "O=c1n(C2(CO)C(C3OC3C(CO)n3c(=O)[nH]nn3)O2)nn[nH]1": [ + 1, + 0.7594507336616516 + ], + "c1cc2c(ncn(C3[C@@H](O)[C@H](O)C(CO)(CO)O3)c2=O)cc1N": [ + 1, + 0.6812149286270142 + ], + "c1(=O)n(C2C(O)C(O)C(O)C2n2cnnc2)nn[nH]1": [ + 1, + 0.6888234615325928 + ], + "OC1C(O)C(CO)(CO)OC1n1c(=O)c2c(nc1)ncnc2N": [ + 1, + 0.7305309176445007 + ], + "OCC1(n2c(=O)[nH]nn2)C(O)C(n2nnnc2)(CO)O1": [ + 1, + 0.7309973239898682 + ], + "n1n[nH]c(=O)n1C1C(n2nn[nH]c2=O)(CO)C(O)C1O": [ + 1, + 0.7507564425468445 + ], + "OC1C(O)C(CO)(n2c(=O)[nH]nn2)C1n1c(=O)[nH]nn1": [ + 1, + 0.7507564425468445 + ], + "n1[nH]c(=O)n(C2(CO)C(O)C(CO)(n3c(=O)[nH]nn3)O2)n1": [ + 1, + 0.767257034778595 + ], + "n1n(C2(CO)C(=O)C(C#N)=C(O)C2=O)c(=O)[nH]n1": [ + 1, + 0.7023269534111023 + ], + "n1cn(C2C(O)C(O)C(O)C2n2nn[nH]c2=O)c(=O)[nH]1": [ + 1, + 0.7269777059555054 + ], + "C1(O)C(n2c(=O)[nH]nn2)C(n2cn[nH]c2=O)C(O)C1O": [ + 1, + 0.7269777059555054 + ], + "n1ncn(C2(CO)C(O)C(n3nn[nH]c3=O)(CO)O2)n1": [ + 1, + 0.7309973239898682 + ], + "n1n[nH]c(=O)n1C1C(O)C(O)C1(n1c(=O)[nH]nn1)CO": [ + 1, + 0.7507564425468445 + ], + "C1(=O)C(n2c(=O)[nH]nn2)(CO)C(=O)C(O)=C1C#N": [ + 1, + 0.7023269534111023 + ], + "c1(N)c2c(ncn1)ncn(C1C(O)C(O)C(CO)(CO)O1)c2=O": [ + 1, + 0.7305309176445007 + ], + "C1(O)C(n2nnnc2)(CO)C(n2cnc3ncnc(N)c3c2=O)C1O": [ + 1, + 0.745563268661499 + ], + "O=c1c2c(ncn1C1OC(CO)(CO)[C@@H](O)[C@@H]1O)ncnc2N": [ + 1, + 0.7305309176445007 + ], + "n1n(C2(CO)C(O)C(O)C2n2c(=O)[nH]nn2)c(=O)[nH]n1": [ + 1, + 0.7507564425468445 + ], + "[nH]1nnn(C2(CO)OC(CO)(n3nnnc3)C2O)c1=O": [ + 1, + 0.7309973239898682 + ], + "O=c1n(C2(CO)[C@H](O)[C@H](O)[C@H]2n2c(=O)[nH]nn2)nn[nH]1": [ + 1, + 0.7507564425468445 + ], + "c1nc2ncnc(N)c2c(=O)n1C1OC(CO)(CO)C(O)C1O": [ + 1, + 0.7305309176445007 + ], + "Oc1c(C#N)nc(N)c2c(N)nc(C#N)c(O)c21": [ + 1, + 0.7097970843315125 + ], + "c1(=O)[nH]nnn1C1C(n2nn[nH]c2=O)C(O)C2C1O2": [ + 1, + 0.6983618140220642 + ], + "C1(O)C(O)C(n2nn[nH]c2=O)C(n2nn[nH]c2=O)[C@H]1O": [ + 1, + 0.7507564425468445 + ], + "C(C1(n2c(=O)[nH]nn2)C(O)C(CO)(n2nn[nH]c2=O)O1)O": [ + 1, + 0.767257034778595 + ], + "O=c1[nH]nnn1C1[C@@H](O)C(O)C(O)C1n1c(=O)[nH]nn1": [ + 1, + 0.7507564425468445 + ], + "n1c(C#N)c(C)c2c(C#N)c(N)c(C#N)c(C#N)c2n1": [ + 1, + 0.6732012033462524 + ], + "[nH]1c(=O)n([C@H]2C(n3c(=O)[nH]nn3)(CO)[C@H](O)[C@@H]2O)nn1": [ + 1, + 0.7507564425468445 + ], + "[nH]1c(=O)n(C2C(O)C(O)[C@H](O)C2n2nn[nH]c2=O)nn1": [ + 1, + 0.7507564425468445 + ], + "n1cn(C2(CO)C(O)C(n3nn[nH]c3=O)(CO)O2)nn1": [ + 1, + 0.7309973239898682 + ], + "n1n[nH]c(=O)n1C1C2(CO)C(n3nnnc3)C(C1O)OC2O": [ + 1, + 0.7309973239898682 + ], + "C1(CO)(CO)C(O)C(O)C(n2cnc3c(c(N)ncn3)c2=O)O1": [ + 1, + 0.0 + ], + "n1(C2C(n3c(=O)[nH]nn3)(CO)C2O)nn[nH]c1=O": [ + 1, + 0.7131133675575256 + ], + "OC1C(O)C(n2nnnc2)(CO)C1n1c(=O)c2c(N)ncnc2nc1": [ + 1, + 0.745563268661499 + ], + "c1(=O)n(C2(CO)OC2(CO)n2c(=O)[nH]nn2)nn[nH]1": [ + 1, + 0.7366459965705872 + ], + "C(#N)c1c(O)c2c(c(N)nc(C#N)c2O)c(N)n1": [ + 1, + 0.7097970843315125 + ], + "n1(C2C3(CO)C(n4nn[nH]c4=O)C(O)C2OC3O)c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "O=c1n(C2(CO)OC2(n2nn[nH]c2=O)CO)nn[nH]1": [ + 1, + 0.7366459965705872 + ], + "OCC1(n2nn[nH]c2=O)C(O)C(CO)(n2cnnn2)O1": [ + 1, + 0.7309973239898682 + ], + "n1(C2(CO)OC(CO)(n3c(=O)[nH]nn3)C2O)c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "n1(C2C(O)C(O)C(O)C2n2c(=O)[nH]nn2)nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "O=c1c2c(N)ncnc2ncn1[C@@H]1C(O)=C(CO)C(O)C1(CO)O": [ + 1, + 0.7507744431495667 + ], + "C(#N)c1c(N)c(C#N)c2c(c1C#N)nnc(C#N)c2C#N": [ + 1, + 0.7190889716148376 + ], + "C(O)C1(n2cnnn2)C(O)C(CO)(n2cnnc2)O1": [ + 1, + 0.6678480505943298 + ], + "c1n(C2OC(CO)(CO)C(O)C2O)c(=O)c2c(N)ncnc2n1": [ + 1, + 0.0 + ], + "[nH]1c(=O)n(C2(CO)C(O)C(CO)(n3nn[nH]c3=O)O2)nn1": [ + 1, + 0.767257034778595 + ], + "C1(n2nn[nH]c2=O)(CO)C(O)C(n2nn[nH]c2=O)O1": [ + 1, + 0.730512261390686 + ], + "c1(Oc2nc(N)c3c(N)ncc(C#N)c3n2)c(C#N)nccn1": [ + 1, + 0.7238984704017639 + ], + "C1(O)C(n2nn[nH]c2=O)C(n2c(=O)[nH]nc2)C(O)C1O": [ + 1, + 0.7269777059555054 + ], + "C1(n2c(=O)[nH]nn2)C(CO)(n2nnnc2)C(O)C1O": [ + 1, + 0.7136079668998718 + ], + "O=c1n(C2(CO)C(O)C(n3c(=O)[nH]nn3)(CO)O2)nn[nH]1": [ + 1, + 0.767257034778595 + ], + "OCC1(CO)OC(n2c(CO)nc3c2ccnc3N)[C@@H](O)[C@@H]1O": [ + 1, + 0.7121805548667908 + ], + "C1(n2c(=O)[nH]nn2)C(n2nn[nH]c2=O)C(O)C(O)C1O": [ + 1, + 0.0 + ], + "C(C1(n2c(=O)[nH]nn2)C(O)C(CO)(n2nnnc2)O1)O": [ + 1, + 0.7309973239898682 + ], + "C1(n2c(=O)[nH]nn2)C(O)C(CO)(n2c(=O)[nH]nn2)O1": [ + 1, + 0.730512261390686 + ], + "O=c1[nH]nnn1C1C2(CO)C(n3nn[nH]c3=O)C(C1O)OC2O": [ + 1, + 0.767257034778595 + ], + "[nH]1nnn(C2(CO)OC(n3nn[nH]c3=O)(CO)C2O)c1=O": [ + 1, + 0.767257034778595 + ], + "Nc1c2c(c(O)c(C#N)nc2N)c(O)c(C#N)n1": [ + 1, + 0.7097970843315125 + ], + "C1(n2cnnc2)(CO)OC(CO)(n2nn[nH]c2=O)C1O": [ + 1, + 0.7066236138343811 + ], + "n1nn(C2(CO)C(O)C(n3nn[nH]c3=O)O2)c(=O)[nH]1": [ + 1, + 0.730512261390686 + ], + "c1(=O)n(C2C(n3nn[nH]c3=O)C(O)C(O)C2O)nn[nH]1": [ + 2, + 0.0 + ], + "OCC1(n2nnnc2)C(O)C(O)C1n1cnc2c(c(N)ncn2)c1=O": [ + 1, + 0.745563268661499 + ], + "C(#N)c1c(C#N)c2c(C#N)c(N)c(C#N)c(C#N)c2nn1": [ + 1, + 0.7190889716148376 + ], + "O=c1[nH]nnn1C1C2(CO)C(n3nnnc3)C(O)C1OC2O": [ + 1, + 0.7309973239898682 + ], + "O=c1n(C2C3(CO)C(n4nn[nH]c4=O)C(OC3O)C2O)nn[nH]1": [ + 1, + 0.767257034778595 + ], + "n1n(C2C(n3c(=O)[nH]nn3)C(O)C(O)C2O)c(=O)[nH]n1": [ + 1, + 0.0 + ], + "n1n[nH]c(=O)n1C1C(O)C(O)C(O)C1n1cn[nH]c1=O": [ + 1, + 0.7269777059555054 + ], + "C1(O)C(n2c(=O)c3c(nc2)ncnc3N)OC(CO)(CO)C1O": [ + 1, + 0.0 + ], + "c1nc2c(ncn2C2C(n3nnnc3)(CO)C(O)C2O)c(N)n1": [ + 1, + 0.7250450849533081 + ], + "C1(CO)(n2nn[nH]c2=O)C(O)C(O)C1n1c(=O)[nH]nn1": [ + 1, + 0.0 + ], + "O=c1[nH]nnn1C1C(O)C(O)C(O)C1(n1nnnc1)CO": [ + 1, + 0.751227617263794 + ], + "n1n(C2C3(O)C(O)OC2C(n2nnnc2)C3(CO)C)c(=O)[nH]n1": [ + 1, + 0.7309973239898682 + ], + "n1(C2C(n3nn[nH]c3=O)C(O)C(O)C2O)cn[nH]c1=O": [ + 1, + 0.7269777059555054 + ], + "C1(O)C(n2nn[nH]c2=O)C(n2nn[nH]c2=O)C(O)C1O": [ + 1, + 0.0 + ], + "C1(O)C(n2nn[nH]c2=O)C(n2cn[nH]c2=O)C(O)C1O": [ + 1, + 0.7269777059555054 + ], + "C1(O)(CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1n1c(=O)c2c(ncnc2N)nc1": [ + 1, + 0.7507745623588562 + ], + "c1(Oc2nccnc2C#N)nc(N)c2c(c(C#N)cnc2N)n1": [ + 1, + 0.7238984704017639 + ], + "[C@@H]1(n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1n1c(=O)[nH]nn1": [ + 1, + 0.7507564425468445 + ], + "n1[nH]c(=O)n(C2C(O)C3OC(O)C2(CO)C3n2c(=O)[nH]nn2)n1": [ + 1, + 0.767257034778595 + ], + "C1(n2nn[nH]c2=O)C2OC(O)C1(CO)C(n1cnnn1)C2O": [ + 1, + 0.7309973239898682 + ], + "C1(n2c(=O)[nH]nn2)C(n2cn[nH]c2=O)C(O)C(O)C1O": [ + 1, + 0.7269777059555054 + ], + "n1(C2(CO)C(n3cnc4c(c3=O)c(N)ncn4)C(O)O2)cnnn1": [ + 1, + 0.7363682389259338 + ], + "C1(O)(CO)C(O)C(O)C(n2cnnc2)C1n1c(=O)[nH]nn1": [ + 1, + 0.7274648547172546 + ], + "c1(N)ncnc(N)c1Oc1c2c(N)nccc2c(C#N)nc1N": [ + 1, + 0.7522594332695007 + ], + "C1(n2c(=O)[nH]nn2)(CO)C(O)C(CO)(n2nn[nH]c2=O)O1": [ + 1, + 0.0 + ], + "[C@H]1(O)[C@](n2c(=O)[nH]nn2)(CO)C(O)C1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "[C@@H]1(n2c(=O)[nH]nn2)[C@@H](n2c(=O)[nH]nn2)[C@H](O)[C@@H](O)[C@@H]1O": [ + 1, + 0.7507564425468445 + ], + "c1(=O)[nH]nnn1C1(CO)OC1(CO)n1c(=O)[nH]nn1": [ + 1, + 0.7366459965705872 + ], + "C1(O)C(O)C(O)C(n2nn[nH]c2=O)C1n1nn[nH]c1=O": [ + 1, + 0.0 + ], + "n1nn(C2C3C(O)C(n4nn[nH]c4=O)C2(CO)C(O)O3)c(=O)[nH]1": [ + 1, + 0.767257034778595 + ], + "C1(n2c(=O)[nH]nn2)C2C(n3nn[nH]c3=O)OCC2C(O)C1O": [ + 1, + 0.730512261390686 + ], + "n1(C2(CO)OC(O)C2n2c(=O)c3c(ncnc3N)nc2)cnnn1": [ + 1, + 0.7363682389259338 + ], + "c1(=O)n(C2C(n3c(=O)[nH]nn3)C(O)C(O)C2O)cn[nH]1": [ + 1, + 0.7269777059555054 + ], + "n1nn([C@H]2[C@H](n3c(=O)[nH]nn3)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1": [ + 1, + 0.7507564425468445 + ], + "n1n([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]2n2c(=O)[nH]nn2)c(=O)[nH]n1": [ + 1, + 0.7507564425468445 + ], + "n1n[nH]c(=O)n1C1(CO)OC1(CO)n1nn[nH]c1=O": [ + 1, + 0.7366459965705872 + ], + "n1n[nH]c(=O)n1C1C2OC(O)C1(CO)C(n1nn[nH]c1=O)C2O": [ + 1, + 0.767257034778595 + ], + "[C@@H]1(n2nn[nH]c2=O)[C@@H](O)[C@@H](O)C1(CO)n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "c1n(C2C3(CO)C(O)OC2C(O)C3n2c(=O)[nH]nn2)nnn1": [ + 1, + 0.7309973239898682 + ], + "C(C1(n2nnnc2)C(O)C(n2nnnc2)(CO)O1)O": [ + 1, + 0.6929912567138672 + ], + "C1(O)C(n2c(=O)[nH]nn2)C2(CO)OC1C2n1nn[nH]c1=O": [ + 1, + 0.730512261390686 + ], + "n1nn(C2(CO)C(CO)(n3nn[nH]c3=O)O2)c(=O)[nH]1": [ + 1, + 0.7366459965705872 + ], + "[C@@H]1(O)[C@@H](O)[C@H](O)[C@@H](n2nn[nH]c2=O)[C@@H]1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "C(O)C1(n2nnnc2)C(n2c(=O)[nH]nn2)C(O)C(O)C1O": [ + 1, + 0.751227617263794 + ], + "C1(n2nnnc2)C(n2nn[nH]c2=O)C(O)C(O)C1O": [ + 1, + 0.7136079668998718 + ], + "OCC1(n2nn[nH]c2=O)C(O)C(n2c(=O)[nH]nn2)(CO)O1": [ + 1, + 0.0 + ], + "OCC1(n2c(=O)[nH]nn2)C(O)C(CO)(n2cnnn2)O1": [ + 1, + 0.7309973239898682 + ], + "OC1C(n2nn[nH]c2=O)(CO)OC1(CO)n1c(=O)[nH]nn1": [ + 1, + 0.0 + ], + "c12c(N)nc(Oc3c(C#N)nccn3)nc1c(C#N)cnc2N": [ + 1, + 0.7238984704017639 + ], + "n1nn(C2(CO)C3OC3C(n3c(=O)[nH]nn3)C2O)c(=O)[nH]1": [ + 1, + 0.7366459965705872 + ], + "C(O)C1(n2c(=O)[nH]nn2)C(n2nn[nH]c2=O)(CO)O1": [ + 1, + 0.7366459965705872 + ], + "c12nc(Oc3c(N)ncnc3C#N)nc(N)c1c(N)ncc2C#N": [ + 1, + 0.7712222933769226 + ], + "n1(C2C(CO)(n3c(=O)[nH]nn3)C(O)C2O)nn[nH]c1=O": [ + 1, + 0.0 + ], + "C1(n2c(=O)[nH]nn2)C(O)C2(n3c(=O)[nH]nn3)OC(O)C12CO": [ + 1, + 0.767257034778595 + ], + "n1[nH]c(=O)n(C2(CO)C(n3nn[nH]c3=O)C3OC32)n1": [ + 1, + 0.6983618140220642 + ], + "n1(C2C3(CO)C(O)OC(C3n3c(=O)[nH]nc3)C2O)nn[nH]c1=O": [ + 1, + 0.7440860271453857 + ], + "n1(C2C(O)C(O)C2(n2cnnn2)CO)nn[nH]c1=O": [ + 1, + 0.7136079668998718 + ], + "n1(C2C3OC(O)C2(CO)C(n2nn[nH]c2=O)C3O)c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "n1cn(C2(CO)C(n3c(=O)[nH]nn3)(CO)O2)nn1": [ + 1, + 0.6988629698753357 + ], + "[C@H]1(n2nn[nH]c2=O)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@H](O)[C@H]1O": [ + 1, + 0.7507564425468445 + ], + "C1(CO)(n2c(=O)[nH]nn2)[C@H](O)[C@H](O)[C@H]1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "c1(N)c2c(ncn([C@H]3C(CO)(O)C(O)C(CO)=C3O)c2=O)ncn1": [ + 1, + 0.7507744431495667 + ], + "n1n[nH]c(=O)n1C1C2(CO)C(O)OC(C2n2c(=O)[nH]nn2)C1O": [ + 1, + 0.767257034778595 + ], + "n1nn(C2(CO)C(n3nn[nH]c3=O)C3OC(O)OC32)c(=O)[nH]1": [ + 1, + 0.7475391626358032 + ], + "C12(O)C(CO)(C(CO)(n3cnnn3)C1n1c(=O)[nH]nn1)O2": [ + 1, + 0.7371271848678589 + ], + "OCC1(CO)C(n2c(=O)[nH]nn2)C(O)C(n2nn[nH]c2=O)C1O": [ + 1, + 0.7862561345100403 + ], + "OC1C(CO)(n2cnnn2)[C@H](n2c(=O)[nH]nn2)C(O)C1O": [ + 1, + 0.751227617263794 + ], + "C(O)C12C(O)OC(C1n1nn[nH]c1=O)C(O)C2n1c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "[nH]1nnn(C2C3OC(O)C2(CO)C(n2c(=O)[nH]nn2)C3O)c1=O": [ + 1, + 0.767257034778595 + ], + "[nH]1c(=O)n(C2(CO)[C@H](O)[C@H](O)[C@H](O)[C@H]2n2nn[nH]c2=O)nn1": [ + 1, + 0.7862561345100403 + ], + "n1nncn1C1(CO)C(n2c(=O)[nH]nn2)C(O)C(O)C1O": [ + 1, + 0.751227617263794 + ], + "[nH]1c(=O)n([C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]2n2nn[nH]c2=O)nn1": [ + 1, + 0.7507564425468445 + ], + "n1n[nH]c(=O)n1C1(CO)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@H]1O": [ + 1, + 0.7507564425468445 + ], + "n1nn(C2(CO)[C@H](O)[C@H](O)[C@H]2n2c(=O)[nH]nn2)cn1": [ + 1, + 0.7136079668998718 + ], + "O=c1[nH]nnn1C1C2(O)C(n3nn[nH]c3=O)C1(CO)C(O)O2": [ + 1, + 0.767257034778595 + ], + "Nc1c2c(ncn([C@H]3C(CO)(O)C(O)C(CO)=C3O)c2=O)ncn1": [ + 1, + 0.7507744431495667 + ], + "n1([C@H]2C(n3nn[nH]c3=O)(CO)[C@H](O)[C@@H]2O)nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "C1(n2c(=O)[nH]nn2)C2(CO)C(O)OC1(O)C2n1c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "n1n[nH]c(=O)n1[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "n1n(C2C3(CO)C(n4c(=O)[nH]nn4)C(OC3O)C2O)c(=O)[nH]n1": [ + 1, + 0.0 + ], + "[C@H]1(n2nn[nH]c2=O)C(CO)(n2cnnn2)C(O)C(O)C1O": [ + 1, + 0.751227617263794 + ], + "[C@H]1(n2nn[nH]c2=O)[C@](O)(CO)C(n2c(=O)[nH]nn2)[C@@H](O)[C@@H]1O": [ + 1, + 0.7862561345100403 + ], + "[C@@H]1(O)C(n2c(=O)[nH]nn2)[C@@](CO)(O)[C@@H](n2c(=O)[nH]nn2)[C@H]1O": [ + 1, + 0.7862561345100403 + ], + "n1([C@@H]2C(O)(CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)nn[nH]c1=O": [ + 1, + 0.7862561345100403 + ], + "C1(O)C(O)C(O)C(n2nn[nH]c2=O)C(n2nnnc2)(CO)C1O": [ + 1, + 0.7866957187652588 + ], + "n1nncn1C1(CO)C(O)C(O)C(O)[C@H]1n1nn[nH]c1=O": [ + 1, + 0.751227617263794 + ], + "c1(=O)n([C@H]2C(O)(CO)[C@H](n3nn[nH]c3=O)[C@@H](O)[C@@H]2O)nn[nH]1": [ + 1, + 0.7862561345100403 + ], + "[nH]1c(=O)n(C2C3(O)C(n4nn[nH]c4=O)C2(CO)C(O)O3)nn1": [ + 1, + 0.767257034778595 + ], + "c1(O)c(N)c(Oc2c(N)ncc3c2ccnc3N)c(N)nc1C#N": [ + 1, + 0.7653867602348328 + ], + "c1(Oc2c(N)nc(N)c3c(N)nccc23)c(N)ncnc1N": [ + 1, + 0.7562794089317322 + ], + "n1[nH]c(=O)n(C2C(CO)(CO)[C@@H](O)C(n3c(=O)[nH]nn3)C2O)n1": [ + 1, + 0.7862561345100403 + ], + "O1C(CO)(CO)C(O)C(n2c(=O)[nH]nn2)C1n1nn[nH]c1=O": [ + 1, + 0.767257034778595 + ], + "C([C@@]1(O)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@H](O)[C@@H]1n1nn[nH]c1=O)O": [ + 1, + 0.7862561345100403 + ], + "n1n([C@H]2[C@@H](O)[C@H](O)[C@H](n3c(=O)[nH]nn3)[C@]2(O)CO)c(=O)[nH]n1": [ + 1, + 0.7862561345100403 + ], + "n1n[nH]c(=O)n1[C@H]1C(CO)(CO)[C@@H](O)C(n2c(=O)[nH]nn2)C1O": [ + 1, + 0.7862561345100403 + ], + "O[C@@H]1C(n2c(CO)nc(N)c2N)[C@H](O)C(CO)(CO)[C@H]1O": [ + 1, + 0.7569078803062439 + ], + "[C@]1(O)(CO)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@@H]1n1c(=O)[nH]nn1": [ + 1, + 0.7862561345100403 + ], + "OCC1(O)C(O)C(n2c(=O)[nH]nn2)C(O)[C@H]1n1c(=O)[nH]nn1": [ + 1, + 0.7862561345100403 + ], + "[C@H]1(n2nn[nH]c2=O)C(=O)C(CO)=C(O)C1(CO)O": [ + 1, + 0.7015580534934998 + ], + "O1C(CO)(CO)C(n2nn[nH]c2=O)C(O)C1n1c(=O)[nH]nn1": [ + 1, + 0.767257034778595 + ], + "n1nn([C@@H]2C(CO)(O)[C@@H](n3c(=O)[nH]nn3)[C@@H](O)[C@@H]2O)c(=O)[nH]1": [ + 1, + 0.7862561345100403 + ], + "[C@@H]1(n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1n1nn[nH]c1=O": [ + 1, + 0.7507564425468445 + ], + "C(O)C1(n2cnnn2)C(n2c(C#N)nc(N)c2N)C(O)C1O": [ + 1, + 0.768804669380188 + ], + "n1(C2[C@@H](O)[C@H](O)[C@@H](n3nn[nH]c3=O)[C@]2(CO)O)c(=O)[nH]nn1": [ + 1, + 0.7862561345100403 + ], + "[C@@H]1(O)C(n2nn[nH]c2=O)[C@@](O)(CO)[C@H](n2nn[nH]c2=O)[C@H]1O": [ + 1, + 0.7862561345100403 + ], + "OCC1(O)C(O)C(n2nn[nH]c2=O)[C@@H](O)[C@H]1n1nn[nH]c1=O": [ + 1, + 0.7862561345100403 + ], + "c1(C#N)c(O)c(N)c(Oc2c3c(N)nccc3c(N)nc2N)c(N)n1": [ + 1, + 0.8091927766799927 + ], + "[nH]1nnn(C2[C@@H](O)[C@H](O)C(n3c(=O)[nH]nn3)[C@]2(CO)O)c1=O": [ + 1, + 0.7862561345100403 + ], + "O=c1[nH]nnn1C1(CO)[C@H](n2c(=O)[nH]nn2)[C@@H](O)[C@@H](O)[C@H]1O": [ + 1, + 0.7862561345100403 + ], + "n1n[nH]c(=O)n1C1[C@@](O)(CO)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@@H]1O": [ + 1, + 0.7862561345100403 + ], + "n1[nH]c(=O)n([C@@H]2[C@@H](O)[C@H](O)[C@H](n3c(=O)[nH]nn3)[C@@]2(CO)O)n1": [ + 1, + 0.7862561345100403 + ], + "C1(CO)(n2nn[nH]c2=O)[C@@H](n2c(=O)[nH]nn2)C(O)C(O)[C@H]1O": [ + 1, + 0.7862561345100403 + ], + "OCC1(O)[C@H](n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@@H]1n1nn[nH]c1=O": [ + 1, + 0.7862561345100403 + ], + "OC[C@]1(O)[C@@H](n2c(=O)[nH]nn2)[C@@H](O)[C@H](O)C1n1nn[nH]c1=O": [ + 1, + 0.7862561345100403 + ], + "C1(n2c(=O)[nH]nn2)OC(CO)(CO)C(O)C1n1nn[nH]c1=O": [ + 1, + 0.767257034778595 + ], + "n1(C2[C@H](O)C(CO)(CO)C(n3c(=O)[nH]nn3)C2O)c(=O)[nH]nn1": [ + 1, + 0.7862561345100403 + ], + "C(O)C1(O)[C@@H](n2nn[nH]c2=O)[C@@H](O)[C@H](O)[C@@H]1n1c(=O)[nH]nn1": [ + 1, + 0.7862561345100403 + ], + "C1(n2nn[nH]c2=O)C(CO)(CO)OC(n2nn[nH]c2=O)C1O": [ + 1, + 0.767257034778595 + ], + "O=c1n([C@@H]2[C@@H](O)[C@@H](O)C(n3c(=O)[nH]nn3)C2(CO)CO)nn[nH]1": [ + 1, + 0.7862561345100403 + ] +} \ No newline at end of file diff --git a/oracles/similarity/MBH_catalyst_score.py b/oracles/similarity/MBH_catalyst_score.py new file mode 100644 index 0000000..4c69ca2 --- /dev/null +++ b/oracles/similarity/MBH_catalyst_score.py @@ -0,0 +1,159 @@ +import numpy as np +import time +import json +import concurrent.futures +from rdkit import Chem +from rdkit.Chem import Descriptors, rdMolDescriptors +import google.generativeai as genai # <-- Google's native SDK +from oracles.oracle_component import OracleComponent +from oracles.dataclass import OracleComponentParameters + +# 1. The Required Core +TERTIARY_AMINE_PATTERN = Chem.MolFromSmarts('[NX3;H0;+0;!$(NC=O);!$(NS=O)]') + +# 2. The Ban List (Any nitrogen with a hydrogen, or any positively charged nitrogen) +FORBIDDEN_NITROGENS = Chem.MolFromSmarts('[NH1,NH2,NH3,n+1,N+1]') + +def is_valid_mbh_catalyst(mol) -> bool: + """Hard physical and structural filters to prevent RL Agent hacking.""" + if not mol.HasSubstructMatch(TERTIARY_AMINE_PATTERN): + return False + if mol.HasSubstructMatch(FORBIDDEN_NITROGENS): + return False + if Descriptors.MolWt(mol) > 250: + return False + if rdMolDescriptors.CalcNumRotatableBonds(mol) > 3: + return False + return True + +class MBHcatalystscore(OracleComponent): + """ + An Oracle Component for the Saturn pipeline that uses the Google Generative AI SDK + to batch-score tertiary amine catalysts for the MBH reaction. + """ + def __init__(self, parameters: OracleComponentParameters): + super().__init__(parameters) + + self.api_key = self.parameters.specific_parameters.get("api_key") + if not self.api_key: + raise ValueError("Please provide 'api_key' in the specific_parameters.") + + # Configure Google Native Client + genai.configure(api_key=self.api_key) + + self.model_name = self.parameters.specific_parameters.get("model_name", "gemini-1.5-flash") + + # Initialize the Google Gemini Model + self.model = genai.GenerativeModel(self.model_name) + + self.num_calls = self.parameters.specific_parameters.get("num_calls", 3) + self.batch_size = self.parameters.specific_parameters.get("batch_size", 16) + self.rate_limit_delay = self.parameters.specific_parameters.get("rate_limit_delay", 1.0) + + def _build_batch_prompt(self, smiles_map: dict) -> str: + """Constructs the heavily contextualized batch prompt for the LLM evaluation.""" + smiles_list_str = json.dumps(smiles_map, indent=2) + return ( + "You are an expert physical organic chemist evaluating molecules for the discovery of new tertiary amines that can catalyze the Morita-Baylis-Hillman (MBH) reaction.\n" + "Consider the Morita-Baylis-Hillman (MBH) reaction of methyl acrylate (MA) " + "with p-nitrobenzaldehyde (pNBA) in methanol.\n\n" + + "### Reaction Context & Mechanism\n" + "1. Mechanistic Steps:\n" + " - Step 1: Nucleophilic attack of the tertiary amine on MA to form a zwitterionic enolate.\n" + " - Step 2: Aldol-type C-C bond formation via addition of the enolate to pNBA, forming a zwitterionic alkoxide.\n" + " - Step 3: Solvent-mediated proton transfer and subsequent elimination of the amine catalyst to yield the final MBH adduct.\n\n" + + "2. Catalyst Requirements (Tertiary Amines):\n" + " - High Nucleophilicity: Essential to efficiently initiate the reaction (Step 1).\n" + " - Low Steric Hindrance: Critical to allow attack and to avoid severe steric clashes in the highly congested C-C bond-forming transition state. Compact or bicyclic amines (e.g., DABCO, quinuclidine derivatives) generally outperform bulky acyclic amines (e.g., triethylamine).\n" + " - Leaving Group Ability: Must readily eliminate in Step 3 to turn over the catalytic cycle.\n\n" + + "3. Solvent Effects & Rate-Determining Step (RDS) in Methanol:\n" + " - Methanol serves as a strong hydrogen-bond donor, significantly stabilizing the highly polar zwitterionic intermediates.\n" + " - Because methanol powerfully facilitates proton transfer (Step 3), the Aldol addition (C-C bond formation in Step 2) becomes the strict Rate-Determining Step (RDS).\n\n" + + "### CRITICAL PENALTIES (Apply these ruthlessly):\n" + "A. Entropic Penalty: MBH catalysts must be highly rigid and compact molecular bullets to organize the transition state. Heavily penalize floppy molecules or long alkyl chains.\n" + "B. Chemical Realism: Penalize structures with bizarre, unstable, or competing functional groups that look like AI hallucinations rather than synthesizable, stable lab chemicals.\n\n" + + "### Calibration & Benchmarking:\n" + "To ensure consistency, use these benchmarks to set your scoring scale:\n" + "- DABCO (1,4-diazabicyclo[2.2.2]octane): 50.0 (The reference catalyst).\n" + + "### Task\n" + "Evaluate the given molecules represented by the following JSON map of index to SMILES:\n" + f"{smiles_list_str}\n\n" + + "Analyze each given SMILES against the strict requirements for nucleophilicity, sterics, rigidity, and synthetic realism.\n" + "Predict its expected catalytic performance (factoring in reaction rate and yield) " + "on a continuous scale from 0.0 (completely inactive/poor) to 100.0 (highly active/excellent).\n\n" + + "### Output Instructions\n" + "Return ONLY a valid JSON object where keys are the indices provided and values are the floating-point scores. " + "Do not include markdown formatting (like ```json), reasoning, commentary, or any text outside the JSON object.\n" + "Example Schema:\n" + "{\n" + " \"0\": 75.5,\n" + " \"1\": 15.0\n" + "}" + ) + + def _make_batch_api_call(self, prompt: str, expected_indices: list) -> dict: + try: + # Native Google API Call with enforced JSON mode + response = self.model.generate_content( + prompt, + generation_config={"response_mime_type": "application/json"} + ) + + # Google SDK parses to `.text` + content = response.text + raw_scores = json.loads(content) + + cleaned_scores = {} + for idx in expected_indices: + score = raw_scores.get(str(idx), 0.0) + try: + cleaned_scores[int(idx)] = max(0.0, min(100.0, float(score))) + except: + cleaned_scores[int(idx)] = 0.0 + return cleaned_scores + + except Exception as e: + print(f"Batch API Error: {e}") + return {int(idx): 0.0 for idx in expected_indices} + + def __call__(self, mols: list) -> np.ndarray: + all_smiles = [] + valid_indices = [] + + results = np.zeros(len(mols), dtype=np.float32) + + for i, mol in enumerate(mols): + if mol is not None and is_valid_mbh_catalyst(mol): + all_smiles.append(Chem.MolToSmiles(mol)) + valid_indices.append(i) + else: + all_smiles.append(None) + + for i in range(0, len(valid_indices), self.batch_size): + current_batch_indices = valid_indices[i : i + self.batch_size] + smiles_map = {idx: all_smiles[idx] for idx in current_batch_indices} + + prompt = self._build_batch_prompt(smiles_map) + + with concurrent.futures.ThreadPoolExecutor(max_workers=self.num_calls) as executor: + futures = [executor.submit(self._make_batch_api_call, prompt, current_batch_indices) + for _ in range(self.num_calls)] + batch_runs = [f.result() for f in futures] + + for idx in current_batch_indices: + scores_for_this_mol = [run[idx] for run in batch_runs] + raw_average = sum(scores_for_this_mol) / len(scores_for_this_mol) + results[idx] = float(raw_average) + + if self.rate_limit_delay > 0: + time.sleep(self.rate_limit_delay) + + return results \ No newline at end of file diff --git a/oracles/similarity/agentic_mbh_oracle.py b/oracles/similarity/agentic_mbh_oracle.py new file mode 100644 index 0000000..ae28511 --- /dev/null +++ b/oracles/similarity/agentic_mbh_oracle.py @@ -0,0 +1,189 @@ +""" +MBH catalyst-scoring oracle for Saturn (the essential MBH delta of this project's +Saturn fork, brought under the Agentic-AI-for-Catalyst-Design roof). + +This module is a Saturn ``OracleComponent``: Saturn proposes candidate molecules, +this oracle filters them to valid tertiary-amine MBH catalysts (hard structural +guards to stop the RL agent reward-hacking) and batch-scores the survivors with an +LLM acting as a physical-organic-chemistry judge for the Morita-Baylis-Hillman +(MBH) reaction. DABCO is fixed at 50/100 as the calibration anchor. + +It is imported *inside* a Saturn checkout at launch time (see ``launcher.py``), +so it depends on Saturn's ``oracles.oracle_component`` / ``oracles.dataclass``, +which are only importable when Saturn is on ``sys.path``. The LLM call uses the +OpenRouter (OpenAI-compatible) backend to match this repository's ``config.py``. +""" + +import os +import json +import time +import concurrent.futures + +import numpy as np +from rdkit import Chem +from rdkit.Chem import Descriptors, rdMolDescriptors + +# Provided by the Saturn checkout at runtime (injected onto sys.path by the launcher). +from oracles.oracle_component import OracleComponent +from oracles.dataclass import OracleComponentParameters + + +# --- Hard structural guards (anti reward-hacking) --------------------------- +# Required core: a neutral tertiary amine that is NOT an amide / sulfonamide N. +TERTIARY_AMINE_PATTERN = Chem.MolFromSmarts("[NX3;H0;+0;!$(NC=O);!$(NS=O)]") +# Ban list: any N-H amine or any cationic nitrogen anywhere in the molecule. +FORBIDDEN_NITROGENS = Chem.MolFromSmarts("[NH1,NH2,NH3,n+1,N+1]") + +MAX_MOL_WT = 250.0 # DABCO is 112 Da; cap forces compact scaffolds. +MAX_ROTATABLE_BONDS = 3 # MBH transition state punishes floppy chains. + + +def is_valid_mbh_catalyst(mol) -> bool: + """Hard physical/structural filters that a candidate must pass before scoring.""" + if mol is None: + return False + if not mol.HasSubstructMatch(TERTIARY_AMINE_PATTERN): + return False + if mol.HasSubstructMatch(FORBIDDEN_NITROGENS): + return False + if Descriptors.MolWt(mol) > MAX_MOL_WT: + return False + if rdMolDescriptors.CalcNumRotatableBonds(mol) > MAX_ROTATABLE_BONDS: + return False + return True + + +class MBHcatalystscore(OracleComponent): + """LLM-as-oracle that batch-scores tertiary-amine MBH catalysts (0-100, returned as 0-1). + + Specific parameters (set in the Saturn config JSON under ``specific_parameters``): + api_key: OpenRouter API key. Falls back to ``OPENROUTER_API_KEY``. + model_name: OpenRouter model id (default: ``google/gemini-3.5-flash``). + num_calls: Replicate LLM calls per batch, averaged (default: 3). + batch_size: Molecules scored per prompt (default: 16). + rate_limit_delay: Seconds to sleep between batches (default: 1.0). + """ + + def __init__(self, parameters: OracleComponentParameters): + super().__init__(parameters) + + sp = self.parameters.specific_parameters + self.api_key = sp.get("api_key") or os.getenv("OPENROUTER_API_KEY") + if not self.api_key: + raise ValueError( + "MBH oracle needs an OpenRouter key: set 'api_key' in specific_parameters " + "or export OPENROUTER_API_KEY." + ) + + # Import lazily so the module is importable even where openai isn't installed. + from openai import OpenAI + self.client = OpenAI(base_url="https://openrouter.ai/api/v1", api_key=self.api_key) + + self.model_name = sp.get("model_name", "google/gemini-3.5-flash") + self.num_calls = int(sp.get("num_calls", 3)) + self.batch_size = int(sp.get("batch_size", 16)) + self.rate_limit_delay = float(sp.get("rate_limit_delay", 1.0)) + + def _build_batch_prompt(self, smiles_map: dict) -> str: + """Heavily contextualized MBH-mechanism prompt over a JSON map of {index: SMILES}.""" + smiles_list_str = json.dumps(smiles_map, indent=2) + return ( + "You are an expert physical organic chemist evaluating molecules for the discovery of new tertiary amines that can catalyze the Morita-Baylis-Hillman (MBH) reaction.\n" + "Consider the Morita-Baylis-Hillman (MBH) reaction of methyl acrylate (MA) " + "with p-nitrobenzaldehyde (pNBA) in methanol.\n\n" + + "### Reaction Context & Mechanism\n" + "1. Mechanistic Steps:\n" + " - Step 1: Nucleophilic attack of the tertiary amine on MA to form a zwitterionic enolate.\n" + " - Step 2: Aldol-type C-C bond formation via addition of the enolate to pNBA, forming a zwitterionic alkoxide.\n" + " - Step 3: Solvent-mediated proton transfer and subsequent elimination of the amine catalyst to yield the final MBH adduct.\n\n" + + "2. Catalyst Requirements (Tertiary Amines):\n" + " - High Nucleophilicity: Essential to efficiently initiate the reaction (Step 1).\n" + " - Low Steric Hindrance: Critical to allow attack and to avoid severe steric clashes in the highly congested C-C bond-forming transition state. Compact or bicyclic amines (e.g., DABCO, quinuclidine derivatives) generally outperform bulky acyclic amines (e.g., triethylamine).\n" + " - Leaving Group Ability: Must readily eliminate in Step 3 to turn over the catalytic cycle.\n\n" + + "3. Solvent Effects & Rate-Determining Step (RDS) in Methanol:\n" + " - Methanol serves as a strong hydrogen-bond donor, significantly stabilizing the highly polar zwitterionic intermediates.\n" + " - Because methanol powerfully facilitates proton transfer (Step 3), the Aldol addition (C-C bond formation in Step 2) becomes the strict Rate-Determining Step (RDS).\n\n" + + "### CRITICAL PENALTIES (Apply these ruthlessly):\n" + "A. Entropic Penalty: MBH catalysts must be highly rigid and compact molecular bullets to organize the transition state. Heavily penalize floppy molecules or long alkyl chains.\n" + "B. Chemical Realism: Penalize structures with bizarre, unstable, or competing functional groups that look like AI hallucinations rather than synthesizable, stable lab chemicals.\n\n" + + "### Calibration & Benchmarking:\n" + "To ensure consistency, use these benchmarks to set your scoring scale:\n" + "- DABCO (1,4-diazabicyclo[2.2.2]octane): 50.0 (The reference catalyst).\n\n" + + "### Task\n" + "Evaluate the given molecules represented by the following JSON map of index to SMILES:\n" + f"{smiles_list_str}\n\n" + + "Analyze each given SMILES against the strict requirements for nucleophilicity, sterics, rigidity, and synthetic realism.\n" + "Predict its expected catalytic performance (factoring in reaction rate and yield) " + "on a continuous scale from 0.0 (completely inactive/poor) to 100.0 (highly active/excellent).\n\n" + + "### Output Instructions\n" + "Return ONLY a valid JSON object where keys are the indices provided and values are the floating-point scores. " + "Do not include markdown formatting (like ```json), reasoning, commentary, or any text outside the JSON object.\n" + "Example Schema:\n" + "{\n" + ' "0": 75.5,\n' + ' "1": 15.0\n' + "}" + ) + + def _make_batch_api_call(self, prompt: str, expected_indices: list) -> dict: + """One LLM call; returns {index: clamped_score_0_100}. Errors score 0.0.""" + try: + response = self.client.chat.completions.create( + model=self.model_name, + messages=[{"role": "user", "content": prompt}], + response_format={"type": "json_object"}, + ) + raw_scores = json.loads(response.choices[0].message.content) + except Exception as e: # noqa: BLE001 - never let an API hiccup kill a campaign + print(f"[MBH oracle] Batch API error: {e}") + return {int(idx): 0.0 for idx in expected_indices} + + cleaned = {} + for idx in expected_indices: + try: + cleaned[int(idx)] = max(0.0, min(100.0, float(raw_scores.get(str(idx), 0.0)))) + except (TypeError, ValueError): + cleaned[int(idx)] = 0.0 + return cleaned + + def __call__(self, mols: list) -> np.ndarray: + """Score a list of RDKit Mols. Returns rewards in [0, 1] (score/100).""" + results = np.zeros(len(mols), dtype=np.float32) + + all_smiles = [] + valid_indices = [] + for i, mol in enumerate(mols): + if is_valid_mbh_catalyst(mol): + all_smiles.append(Chem.MolToSmiles(mol)) + valid_indices.append(i) + else: + all_smiles.append(None) # invalid -> stays 0.0, not sent to the LLM + + for start in range(0, len(valid_indices), self.batch_size): + batch_indices = valid_indices[start:start + self.batch_size] + smiles_map = {idx: all_smiles[idx] for idx in batch_indices} + prompt = self._build_batch_prompt(smiles_map) + + with concurrent.futures.ThreadPoolExecutor(max_workers=self.num_calls) as executor: + futures = [ + executor.submit(self._make_batch_api_call, prompt, batch_indices) + for _ in range(self.num_calls) + ] + batch_runs = [f.result() for f in futures] + + for idx in batch_indices: + per_call = [run[idx] for run in batch_runs] + results[idx] = float(sum(per_call) / len(per_call)) / 100.0 + + if self.rate_limit_delay > 0: + time.sleep(self.rate_limit_delay) + + return results diff --git a/oracles/utils.py b/oracles/utils.py index 92e4ac5..4d1cc00 100644 --- a/oracles/utils.py +++ b/oracles/utils.py @@ -7,9 +7,11 @@ # Similarity metrics from oracles.similarity.tanimoto_similarity import TanimotoSimilarity +from oracles.similarity.agentic_mbh_oracle import MBHcatalystscore as _AgenticMBH from oracles.similarity.jaccard_distance import JaccardDistance from oracles.similarity.jaccard_distance_dataset import JaccardDistanceDataset from oracles.similarity.tango import Tango +from oracles.similarity.MBH_catalyst_score import MBHcatalystscore # Physchem properties from oracles.physchem.aliphatic_rings import NumAliphaticRings @@ -68,9 +70,13 @@ def construct_oracle_component(oracle_component_parameters: OracleComponentParam Matches the OracleComponent name and returns the OracleComponent class. """ name = oracle_component_parameters.name + if name == "agentic_mbh_catalyst_score": + return _AgenticMBH(oracle_component_parameters) # Similarity metrics - if name == "tanimoto_similarity": - return TanimotoSimilarity(oracle_component_parameters) + if name == "MBH_catalyst_score": + return MBHcatalystscore(oracle_component_parameters) + elif name == "jaccard_distance": + return JaccardDistance(oracle_component_parameters) elif name == "jaccard_distance": return JaccardDistance(oracle_component_parameters) elif name == "tango":