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+Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C=O)CC3)c2C)cc1,351.0422726813721 +Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1,346.9942467530164 +CCOc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(O)c2c1,345.80584638608264 +O=C(CSc1cccs1)Nc1ccc2ccccc2c1,342.1930142881129 +O=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1,343.0004918465397 +CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1F,344.63008807205216 +CN1c2ccccc2C(=O)C(C=Nc2ncccn2)S1(=O)=O,347.8548785356082 +C=CCNCCCCOc1ccccc1,347.28420097994314 +CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCC(O)CC3)cc2)cc1,346.05780883180057 +COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,342.3871548056188 +Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1C,348.7859171834366 +CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nnc2n1,343.7639184796862 +CCc1ccc(-n2cnc3cc(C(=O)NCc4ccc(C)cc4)ccc32)cc1,342.116979685974 +Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl,351.21381353937187 +CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1,341.49804771940023 +O=S(=O)(N=C1CCCN1)c1cccs1,353.3876329468446 diff --git a/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715416246.ukcq9d1p79rrDD b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715416246.ukcq9d1p79rrDD new file mode 100644 index 0000000..9c0629d Binary files /dev/null and b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715416246.ukcq9d1p79rrDD differ diff --git a/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420535.ukcq9d1p79rrDD b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420535.ukcq9d1p79rrDD new file mode 100644 index 0000000..0befecb Binary files /dev/null and b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420535.ukcq9d1p79rrDD differ diff --git a/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420574.ukcq9d1p79rrDD b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420574.ukcq9d1p79rrDD new file mode 100644 index 0000000..8788208 Binary files /dev/null and b/tests/data/DRD2/subset-100/save/fold_0/model_0/events.out.tfevents.1715420574.ukcq9d1p79rrDD differ diff --git a/tests/data/DRD2/subset-100/save/fold_0/model_0/model.pt b/tests/data/DRD2/subset-100/save/fold_0/model_0/model.pt new file mode 100644 index 0000000..5a9df7c Binary files /dev/null and b/tests/data/DRD2/subset-100/save/fold_0/model_0/model.pt differ diff --git a/tests/data/DRD2/subset-100/save/fold_0/test_scores.json b/tests/data/DRD2/subset-100/save/fold_0/test_scores.json new file mode 100644 index 0000000..a5d47cc --- /dev/null +++ b/tests/data/DRD2/subset-100/save/fold_0/test_scores.json @@ -0,0 +1,5 @@ +{ + "rmse": [ + NaN + ] +} \ No newline at end of file diff --git a/tests/data/DRD2/subset-100/save/quiet.log b/tests/data/DRD2/subset-100/save/quiet.log new file mode 100644 index 0000000..973819e --- /dev/null +++ b/tests/data/DRD2/subset-100/save/quiet.log @@ -0,0 +1,24 @@ +Fold 0 +Model 0 best validation rmse = 58.604257 on epoch 0 +Model 0 test rmse = 59.531005 +Ensemble test rmse = 59.531005 +1-fold cross validation + Seed 0 ==> test rmse = 59.531005 +Overall test rmse = 59.531005 +/- 0.000000 +Elapsed time = 0:00:07 +Fold 0 +Model 0 best validation rmse = 59.069447 on epoch 0 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:06 +Fold 0 +Model 0 best validation rmse = 59.069446 on epoch 0 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:18 diff --git a/tests/data/DRD2/subset-100/save/test_scores.csv b/tests/data/DRD2/subset-100/save/test_scores.csv new file mode 100644 index 0000000..ca38f67 --- /dev/null +++ b/tests/data/DRD2/subset-100/save/test_scores.csv @@ -0,0 +1,2 @@ +Task,Mean rmse,Standard deviation rmse,Fold 0 rmse +molwt,nan,nan,nan diff --git a/tests/data/DRD2/subset-100/save/verbose.log b/tests/data/DRD2/subset-100/save/verbose.log new file mode 100644 index 0000000..d754ad8 --- /dev/null +++ b/tests/data/DRD2/subset-100/save/verbose.log @@ -0,0 +1,895 @@ +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 100 | train size = 80 | val size = 10 | test size = 10 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Validation rmse = 58.604257 +Epoch 1 +Validation rmse = 60.955274 +Epoch 2 +Validation rmse = 64.091089 +Epoch 3 +Validation rmse = 71.526416 +Epoch 4 +Validation rmse = 69.531193 +Epoch 5 +Validation rmse = 65.576034 +Epoch 6 +Loss = 9.0163e-01, PNorm = 34.0291, GNorm = 1.4338, lr_0 = 3.7276e-04 +Validation rmse = 63.141810 +Epoch 7 +Validation rmse = 62.903228 +Epoch 8 +Validation rmse = 64.283142 +Epoch 9 +Validation rmse = 66.099725 +Epoch 10 +Validation rmse = 67.745920 +Epoch 11 +Validation rmse = 68.705015 +Epoch 12 +Loss = 1.0045e+00, PNorm = 34.0382, GNorm = 1.5047, lr_0 = 1.3895e-04 +Loss = 7.4674e-01, PNorm = 34.0386, GNorm = 0.3109, lr_0 = 1.2798e-04 +Validation rmse = 68.919110 +Epoch 13 +Validation rmse = 68.710582 +Epoch 14 +Validation rmse = 68.563480 +Epoch 15 +Validation rmse = 68.704195 +Epoch 16 +Validation rmse = 68.873189 +Epoch 17 +Validation rmse = 68.904948 +Epoch 18 +Loss = 8.4578e-01, PNorm = 34.0426, GNorm = 0.7534, lr_0 = 1.0000e-04 +Validation rmse = 68.805108 +Epoch 19 +Validation rmse = 68.659692 +Epoch 20 +Validation rmse = 68.788334 +Epoch 21 +Validation rmse = 68.917962 +Epoch 22 +Validation rmse = 69.275200 +Epoch 23 +Validation rmse = 69.362653 +Epoch 24 +Loss = 8.6379e-01, PNorm = 34.0473, GNorm = 0.8494, lr_0 = 1.0000e-04 +Validation rmse = 69.697432 +Epoch 25 +Validation rmse = 69.875233 +Epoch 26 +Validation rmse = 69.999643 +Epoch 27 +Validation rmse = 69.907768 +Epoch 28 +Validation rmse = 69.836336 +Epoch 29 +Validation rmse = 70.057172 +Model 0 best validation rmse = 58.604257 on epoch 0 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 59.531005 +Ensemble test rmse = 59.531005 +1-fold cross validation + Seed 0 ==> test rmse = 59.531005 +Overall test rmse = 59.531005 +/- 0.000000 +Elapsed time = 0:00:07 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 30 --split_sizes 0.8 0.2 0.0 --seed 0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 100 | train size = 80 | val size = 20 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Validation rmse = 59.069447 +Epoch 1 +Validation rmse = 61.652610 +Epoch 2 +Validation rmse = 62.819764 +Epoch 3 +Validation rmse = 69.294953 +Epoch 4 +Validation rmse = 66.974938 +Epoch 5 +Validation rmse = 63.133837 +Epoch 6 +Loss = 9.0163e-01, PNorm = 34.0291, GNorm = 1.4338, lr_0 = 3.7276e-04 +Validation rmse = 60.817739 +Epoch 7 +Validation rmse = 60.331799 +Epoch 8 +Validation rmse = 61.076745 +Epoch 9 +Validation rmse = 62.305430 +Epoch 10 +Validation rmse = 63.490327 +Epoch 11 +Validation rmse = 64.103335 +Epoch 12 +Loss = 1.0045e+00, PNorm = 34.0382, GNorm = 1.5047, lr_0 = 1.3895e-04 +Loss = 7.4674e-01, PNorm = 34.0386, GNorm = 0.3109, lr_0 = 1.2798e-04 +Validation rmse = 64.104470 +Epoch 13 +Validation rmse = 63.769307 +Epoch 14 +Validation rmse = 63.500856 +Epoch 15 +Validation rmse = 63.484471 +Epoch 16 +Validation rmse = 63.492831 +Epoch 17 +Validation rmse = 63.388224 +Epoch 18 +Loss = 8.4578e-01, PNorm = 34.0426, GNorm = 0.7534, lr_0 = 1.0000e-04 +Validation rmse = 63.165417 +Epoch 19 +Validation rmse = 62.893118 +Epoch 20 +Validation rmse = 62.855935 +Epoch 21 +Validation rmse = 62.822567 +Epoch 22 +Validation rmse = 62.982375 +Epoch 23 +Validation rmse = 62.914617 +Epoch 24 +Loss = 8.6379e-01, PNorm = 34.0473, GNorm = 0.8494, lr_0 = 1.0000e-04 +Validation rmse = 63.065008 +Epoch 25 +Validation rmse = 63.100099 +Epoch 26 +Validation rmse = 63.085302 +Epoch 27 +Validation rmse = 62.893668 +Epoch 28 +Validation rmse = 62.708645 +Epoch 29 +Validation rmse = 62.783034 +Model 0 best validation rmse = 59.069447 on epoch 0 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:06 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 100 --split_sizes 0.8 0.2 0.0 --seed 0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 100, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 100 | train size = 80 | val size = 20 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Validation rmse = 59.069446 +Epoch 1 +Validation rmse = 61.461383 +Epoch 2 +Validation rmse = 65.009356 +Epoch 3 +Validation rmse = 70.200964 +Epoch 4 +Validation rmse = 63.816462 +Epoch 5 +Validation rmse = 60.271356 +Epoch 6 +Loss = 8.8487e-01, PNorm = 34.0411, GNorm = 0.5160, lr_0 = 7.5431e-04 +Validation rmse = 60.019590 +Epoch 7 +Validation rmse = 62.851612 +Epoch 8 +Validation rmse = 69.279775 +Epoch 9 +Validation rmse = 68.501016 +Epoch 10 +Validation rmse = 62.958558 +Epoch 11 +Validation rmse = 60.263306 +Epoch 12 +Loss = 9.6372e-01, PNorm = 34.0718, GNorm = 1.4356, lr_0 = 5.6899e-04 +Loss = 7.7206e-01, PNorm = 34.0740, GNorm = 2.6772, lr_0 = 5.5577e-04 +Validation rmse = 60.731591 +Epoch 13 +Validation rmse = 64.311974 +Epoch 14 +Validation rmse = 69.936744 +Epoch 15 +Validation rmse = 72.126140 +Epoch 16 +Validation rmse = 67.667046 +Epoch 17 +Validation rmse = 62.781160 +Epoch 18 +Loss = 7.9700e-01, PNorm = 34.0992, GNorm = 2.6243, lr_0 = 4.1923e-04 +Validation rmse = 61.547032 +Epoch 19 +Validation rmse = 63.274022 +Epoch 20 +Validation rmse = 68.475408 +Epoch 21 +Validation rmse = 70.417599 +Epoch 22 +Validation rmse = 67.784685 +Epoch 23 +Validation rmse = 63.191497 +Epoch 24 +Loss = 7.8452e-01, PNorm = 34.1244, GNorm = 1.8331, lr_0 = 3.1623e-04 +Validation rmse = 62.560335 +Epoch 25 +Validation rmse = 64.392412 +Epoch 26 +Validation rmse = 66.934207 +Epoch 27 +Validation rmse = 66.322326 +Epoch 28 +Validation rmse = 64.342712 +Epoch 29 +Validation rmse = 64.370763 +Epoch 30 +Validation rmse = 66.350004 +Epoch 31 +Loss = 6.9933e-01, PNorm = 34.1536, GNorm = 0.8995, lr_0 = 2.3300e-04 +Validation rmse = 68.239260 +Epoch 32 +Validation rmse = 66.065335 +Epoch 33 +Validation rmse = 63.899927 +Epoch 34 +Validation rmse = 64.212764 +Epoch 35 +Validation rmse = 68.882792 +Epoch 36 +Validation rmse = 69.613795 +Epoch 37 +Loss = 7.5906e-01, PNorm = 34.1794, GNorm = 1.9299, lr_0 = 1.7575e-04 +Loss = 5.4743e-01, PNorm = 34.1813, GNorm = 3.1705, lr_0 = 1.7167e-04 +Validation rmse = 66.688507 +Epoch 38 +Validation rmse = 63.559895 +Epoch 39 +Validation rmse = 62.467104 +Epoch 40 +Validation rmse = 67.098333 +Epoch 41 +Validation rmse = 69.711914 +Epoch 42 +Validation rmse = 69.256573 +Epoch 43 +Loss = 6.1479e-01, PNorm = 34.2017, GNorm = 5.2283, lr_0 = 1.2949e-04 +Validation rmse = 66.231440 +Epoch 44 +Validation rmse = 63.039863 +Epoch 45 +Validation rmse = 62.881396 +Epoch 46 +Validation rmse = 64.829455 +Epoch 47 +Validation rmse = 67.119420 +Epoch 48 +Validation rmse = 68.203274 +Epoch 49 +Loss = 6.0989e-01, PNorm = 34.2187, GNorm = 4.5233, lr_0 = 1.0000e-04 +Validation rmse = 67.689599 +Epoch 50 +Validation rmse = 65.308918 +Epoch 51 +Validation rmse = 64.601148 +Epoch 52 +Validation rmse = 66.193203 +Epoch 53 +Validation rmse = 70.332089 +Epoch 54 +Validation rmse = 70.427838 +Epoch 55 +Validation rmse = 68.117447 +Epoch 56 +Loss = 6.3300e-01, PNorm = 34.2365, GNorm = 3.5280, lr_0 = 1.0000e-04 +Validation rmse = 63.928435 +Epoch 57 +Validation rmse = 64.259782 +Epoch 58 +Validation rmse = 66.588911 +Epoch 59 +Validation rmse = 70.343010 +Epoch 60 +Validation rmse = 70.889786 +Epoch 61 +Validation rmse = 66.458220 +Epoch 62 +Loss = 5.2334e-01, PNorm = 34.2528, GNorm = 1.4264, lr_0 = 1.0000e-04 +Loss = 5.9511e-01, PNorm = 34.2542, GNorm = 1.5095, lr_0 = 1.0000e-04 +Validation rmse = 62.900755 +Epoch 63 +Validation rmse = 63.372416 +Epoch 64 +Validation rmse = 66.961309 +Epoch 65 +Validation rmse = 71.424085 +Epoch 66 +Validation rmse = 68.728903 +Epoch 67 +Validation rmse = 66.121245 +Epoch 68 +Loss = 5.4474e-01, PNorm = 34.2713, GNorm = 5.4920, lr_0 = 1.0000e-04 +Validation rmse = 65.443714 +Epoch 69 +Validation rmse = 67.459844 +Epoch 70 +Validation rmse = 68.033265 +Epoch 71 +Validation rmse = 68.327456 +Epoch 72 +Validation rmse = 66.543446 +Epoch 73 +Validation rmse = 65.287582 +Epoch 74 +Loss = 5.1716e-01, PNorm = 34.2889, GNorm = 3.0185, lr_0 = 1.0000e-04 +Validation rmse = 65.803828 +Epoch 75 +Validation rmse = 66.744524 +Epoch 76 +Validation rmse = 68.343976 +Epoch 77 +Validation rmse = 67.982640 +Epoch 78 +Validation rmse = 66.419680 +Epoch 79 +Validation rmse = 65.573730 +Epoch 80 +Validation rmse = 66.372209 +Epoch 81 +Loss = 4.3799e-01, PNorm = 34.3098, GNorm = 3.3321, lr_0 = 1.0000e-04 +Validation rmse = 66.539184 +Epoch 82 +Validation rmse = 65.557992 +Epoch 83 +Validation rmse = 66.424567 +Epoch 84 +Validation rmse = 68.982238 +Epoch 85 +Validation rmse = 67.412533 +Epoch 86 +Validation rmse = 65.355333 +Epoch 87 +Loss = 3.7388e-01, PNorm = 34.3302, GNorm = 2.0628, lr_0 = 1.0000e-04 +Loss = 5.3337e-01, PNorm = 34.3319, GNorm = 3.5787, lr_0 = 1.0000e-04 +Validation rmse = 64.662423 +Epoch 88 +Validation rmse = 68.712086 +Epoch 89 +Validation rmse = 71.612277 +Epoch 90 +Validation rmse = 65.854681 +Epoch 91 +Validation rmse = 62.163124 +Epoch 92 +Validation rmse = 71.167491 +Epoch 93 +Loss = 4.1683e-01, PNorm = 34.3522, GNorm = 7.9555, lr_0 = 1.0000e-04 +Validation rmse = 72.448847 +Epoch 94 +Validation rmse = 63.868986 +Epoch 95 +Validation rmse = 63.099264 +Epoch 96 +Validation rmse = 71.618106 +Epoch 97 +Validation rmse = 72.349710 +Epoch 98 +Validation rmse = 60.494088 +Epoch 99 +Loss = 4.2989e-01, PNorm = 34.3716, GNorm = 10.3482, lr_0 = 1.0000e-04 +Validation rmse = 62.330537 +Model 0 best validation rmse = 59.069446 on epoch 0 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:18 diff --git a/tests/data/DRD2/subset-1000/comp.csv b/tests/data/DRD2/subset-1000/comp.csv new file mode 100644 index 0000000..0ef7f6c --- /dev/null +++ b/tests/data/DRD2/subset-1000/comp.csv @@ -0,0 +1,1001 @@ +,canonical,activity,molwt_x,molwt_gt_330,molwt_y +0,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,480.5680000000003,True,445.3050488333887 +1,C=CCn1c(=C(C#N)c2nc3ccccc3n2C)sc(=Cc2cc(OC)c(OC)c(OC)c2)c1=O,0,488.5690000000003,True,419.7776459619988 +2,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccccc1F,0,317.389,False,453.6320466317381 +3,COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccccc2OC)sc(C)c1C,0,486.6340000000002,True,406.6898427878596 +4,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c3ccccc3c2=O)c1,0,450.4950000000003,True,422.5811655421612 +5,Cc1ccccc1NC(O)c1ccc(O)[nH]1,0,218.25600000000003,False,236.3566154740141 +6,CCOC(=O)c1csc(-c2sccc2Br)n1,0,318.217,False,339.5943061964469 +7,CCOC(=O)N=C1SC(=S)N(C)C1C,0,232.33,False,199.2507512157292 +8,COc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1,0,419.9380000000002,True,355.4467718090516 +9,N#CC1(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)CCCCC1,0,368.3890000000002,True,333.0957591249031 +10,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c1C,0,392.4330000000001,True,410.56004408373377 +11,Cc1cccc(NC(=O)C2C(=O)c3ccccc3N(C)S2(=O)=O)c1,0,344.3920000000001,True,383.39738008130007 +12,O=C(NCCCCNC(=O)c1cccnc1Cl)c1cccnc1Cl,0,367.2360000000001,True,322.8332174536505 +13,O=S(=O)(c1cccc(-c2nnc(S)n2Cc2ccccc2)c1)N1CCOCC1,0,416.5280000000002,True,424.0853580981816 +14,CC(=O)NN=C(C)CC(=O)Nc1ccc2c(c1)OCCO2,0,291.30700000000013,False,350.64773176192176 +15,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1,0,273.16300000000007,False,326.08526331813187 +16,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)n1,0,338.4770000000001,True,318.3572579894057 +17,CN(C)S(=O)(=O)c1ccc(C(=O)N=CC[SH](=O)(O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,498.60200000000026,True,467.4213923656956 +18,Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,245.669,False,267.3866997529269 +19,COc1ccc(C(=O)NNc2cc(O)n(Cc3ccccc3)c2O)cc1OC,0,383.4040000000001,True,388.9169235915773 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-0,0 +1,5 @@ +{ + "rmse": [ + NaN + ] +} \ No newline at end of file diff --git a/tests/data/DRD2/subset-1000/save/quiet.log b/tests/data/DRD2/subset-1000/save/quiet.log new file mode 100644 index 0000000..54c7dc6 --- /dev/null +++ b/tests/data/DRD2/subset-1000/save/quiet.log @@ -0,0 +1,80 @@ +Fold 0 +Model 0 best validation rmse = 57.617770 on epoch 27 +Model 0 test rmse = 51.398039 +Ensemble test rmse = 51.398039 +1-fold cross validation + Seed 0 ==> test rmse = 51.398039 +Overall test rmse = 51.398039 +/- 0.000000 +Elapsed time = 0:00:44 +Fold 0 +Model 0 best validation rmse = 57.575957 on epoch 27 +Model 0 test rmse = 51.021038 +Ensemble test rmse = 51.021038 +1-fold cross validation + Seed 0 ==> test rmse = 51.021038 +Overall test rmse = 51.021038 +/- 0.000000 +Elapsed time = 0:00:43 +Fold 0 +Model 0 best validation rmse = 74.908099 on epoch 3 +Model 0 test rmse = 72.147189 +Ensemble test rmse = 72.147189 +1-fold cross validation + Seed 0 ==> test rmse = 72.147189 +Overall test rmse = 72.147189 +/- 0.000000 +Elapsed time = 0:00:09 +Fold 0 +Model 0 best validation rmse = 73.524226 on epoch 3 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:08 +Fold 0 +Model 0 best validation rmse = 74.908280 on epoch 3 +Model 0 test rmse = 72.145896 +Ensemble test rmse = 72.145896 +1-fold cross validation + Seed 0 ==> test rmse = 72.145896 +Overall test rmse = 72.145896 +/- 0.000000 +Elapsed time = 0:00:08 +Fold 0 +Model 0 best validation rmse = 74.899364 on epoch 3 +Model 0 test rmse = 72.122873 +Ensemble test rmse = 72.122873 +1-fold cross validation + Seed 0 ==> test rmse = 72.122873 +Overall test rmse = 72.122873 +/- 0.000000 +Elapsed time = 0:00:08 +Fold 0 +Model 0 best validation rmse = 74.909265 on epoch 3 +Model 0 test rmse = 72.148700 +Ensemble test rmse = 72.148700 +1-fold cross validation + Seed 0 ==> test rmse = 72.148700 +Overall test rmse = 72.148700 +/- 0.000000 +Elapsed time = 0:00:08 +Fold 0 +Model 0 best validation rmse = 69.581620 on epoch 1 +Model 0 test rmse = 72.003849 +Ensemble test rmse = 72.003849 +1-fold cross validation + Seed 42 ==> test rmse = 72.003849 +Overall test rmse = 72.003849 +/- 0.000000 +Elapsed time = 0:00:07 +Fold 0 +Model 0 best validation rmse = 52.802906 on epoch 28 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 42 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:48 +Fold 0 +Model 0 best validation rmse = 54.087791 on epoch 29 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:55 diff --git a/tests/data/DRD2/subset-1000/save/test_scores.csv b/tests/data/DRD2/subset-1000/save/test_scores.csv new file mode 100644 index 0000000..ca38f67 --- /dev/null +++ b/tests/data/DRD2/subset-1000/save/test_scores.csv @@ -0,0 +1,2 @@ +Task,Mean rmse,Standard deviation rmse,Fold 0 rmse +molwt,nan,nan,nan diff --git a/tests/data/DRD2/subset-1000/save/verbose.log b/tests/data/DRD2/subset-1000/save/verbose.log new file mode 100644 index 0000000..a7eaf21 --- /dev/null +++ b/tests/data/DRD2/subset-1000/save/verbose.log @@ -0,0 +1,2329 @@ +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070068 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1956e-01, PNorm = 34.0464, GNorm = 1.8059, lr_0 = 9.7187e-04 +Validation rmse = 78.551557 +Epoch 2 +Loss = 8.6818e-01, PNorm = 34.0844, GNorm = 2.9479, lr_0 = 9.5480e-04 +Validation rmse = 76.968991 +Epoch 3 +Loss = 7.7861e-01, PNorm = 34.1180, GNorm = 2.1575, lr_0 = 9.0696e-04 +Loss = 7.9666e-01, PNorm = 34.1597, GNorm = 2.3662, lr_0 = 8.6152e-04 +Validation rmse = 74.647588 +Epoch 4 +Loss = 7.2224e-01, PNorm = 34.2027, GNorm = 3.7723, lr_0 = 8.1836e-04 +Loss = 7.5705e-01, PNorm = 34.2454, GNorm = 12.9450, lr_0 = 7.7737e-04 +Validation rmse = 72.754738 +Epoch 5 +Loss = 6.7613e-01, PNorm = 34.2838, GNorm = 2.3922, lr_0 = 7.3842e-04 +Validation rmse = 71.667596 +Epoch 6 +Loss = 6.6977e-01, PNorm = 34.3221, GNorm = 1.0630, lr_0 = 7.0143e-04 +Loss = 6.6545e-01, PNorm = 34.3629, GNorm = 2.2866, lr_0 = 6.6629e-04 +Validation rmse = 69.787656 +Epoch 7 +Loss = 6.3104e-01, PNorm = 34.3992, GNorm = 1.4801, lr_0 = 6.3291e-04 +Validation rmse = 67.990858 +Epoch 8 +Loss = 5.2949e-01, PNorm = 34.4374, GNorm = 11.2833, lr_0 = 6.0120e-04 +Loss = 5.6583e-01, PNorm = 34.4700, GNorm = 1.6318, lr_0 = 5.7108e-04 +Validation rmse = 68.193271 +Epoch 9 +Loss = 4.8121e-01, PNorm = 34.5050, GNorm = 5.3896, lr_0 = 5.4247e-04 +Loss = 7.0076e-01, PNorm = 34.5309, GNorm = 10.8607, lr_0 = 5.1529e-04 +Validation rmse = 77.779973 +Epoch 10 +Loss = 6.6810e-01, PNorm = 34.5529, GNorm = 2.2339, lr_0 = 4.8948e-04 +Validation rmse = 71.414601 +Epoch 11 +Loss = 5.9712e-01, PNorm = 34.5773, GNorm = 10.3223, lr_0 = 4.6495e-04 +Loss = 5.7454e-01, PNorm = 34.6031, GNorm = 4.6554, lr_0 = 4.4166e-04 +Validation rmse = 65.892784 +Epoch 12 +Loss = 5.0098e-01, PNorm = 34.6339, GNorm = 2.4715, lr_0 = 4.1953e-04 +Validation rmse = 72.655708 +Epoch 13 +Loss = 5.0234e-01, PNorm = 34.6545, GNorm = 13.7495, lr_0 = 3.9852e-04 +Loss = 6.1570e-01, PNorm = 34.6758, GNorm = 4.4209, lr_0 = 3.7855e-04 +Validation rmse = 65.040640 +Epoch 14 +Loss = 4.8905e-01, PNorm = 34.6958, GNorm = 0.9593, lr_0 = 3.5959e-04 +Loss = 5.5005e-01, PNorm = 34.7152, GNorm = 9.3181, lr_0 = 3.4157e-04 +Validation rmse = 65.806268 +Epoch 15 +Loss = 5.0611e-01, PNorm = 34.7346, GNorm = 6.2838, lr_0 = 3.2446e-04 +Validation rmse = 63.959456 +Epoch 16 +Loss = 3.7605e-01, PNorm = 34.7538, GNorm = 9.4635, lr_0 = 3.0820e-04 +Loss = 4.8611e-01, PNorm = 34.7734, GNorm = 2.8227, lr_0 = 2.9276e-04 +Validation rmse = 62.915075 +Epoch 17 +Loss = 4.2811e-01, PNorm = 34.7926, GNorm = 1.1915, lr_0 = 2.7810e-04 +Validation rmse = 61.879537 +Epoch 18 +Loss = 3.7057e-01, PNorm = 34.8115, GNorm = 4.6698, lr_0 = 2.6416e-04 +Loss = 4.0239e-01, PNorm = 34.8295, GNorm = 3.4743, lr_0 = 2.5093e-04 +Validation rmse = 62.602464 +Epoch 19 +Loss = 3.9389e-01, PNorm = 34.8450, GNorm = 8.1954, lr_0 = 2.3836e-04 +Loss = 4.0955e-01, PNorm = 34.8610, GNorm = 14.6342, lr_0 = 2.2642e-04 +Validation rmse = 60.002471 +Epoch 20 +Loss = 4.1191e-01, PNorm = 34.8755, GNorm = 9.3639, lr_0 = 2.1507e-04 +Validation rmse = 60.191663 +Epoch 21 +Loss = 2.9320e-01, PNorm = 34.8891, GNorm = 3.8292, lr_0 = 2.0430e-04 +Loss = 3.9789e-01, PNorm = 34.9018, GNorm = 10.3190, lr_0 = 1.9406e-04 +Validation rmse = 62.110207 +Epoch 22 +Loss = 3.6822e-01, PNorm = 34.9140, GNorm = 9.5982, lr_0 = 1.8434e-04 +Validation rmse = 60.142799 +Epoch 23 +Loss = 3.3802e-01, PNorm = 34.9263, GNorm = 9.8289, lr_0 = 1.7511e-04 +Loss = 3.3609e-01, PNorm = 34.9398, GNorm = 3.5163, lr_0 = 1.6633e-04 +Validation rmse = 59.204924 +Epoch 24 +Loss = 3.5156e-01, PNorm = 34.9509, GNorm = 9.8519, lr_0 = 1.5800e-04 +Loss = 3.2414e-01, PNorm = 34.9625, GNorm = 2.2942, lr_0 = 1.5009e-04 +Validation rmse = 59.382874 +Epoch 25 +Loss = 3.0122e-01, PNorm = 34.9706, GNorm = 2.5986, lr_0 = 1.4257e-04 +Validation rmse = 58.314185 +Epoch 26 +Loss = 3.5073e-01, PNorm = 34.9801, GNorm = 6.7315, lr_0 = 1.3542e-04 +Loss = 3.1422e-01, PNorm = 34.9891, GNorm = 7.5055, lr_0 = 1.2864e-04 +Validation rmse = 58.964397 +Epoch 27 +Loss = 3.2875e-01, PNorm = 34.9983, GNorm = 10.3643, lr_0 = 1.2220e-04 +Validation rmse = 57.617770 +Epoch 28 +Loss = 3.1336e-01, PNorm = 35.0069, GNorm = 3.6061, lr_0 = 1.1607e-04 +Loss = 3.1493e-01, PNorm = 35.0144, GNorm = 14.3815, lr_0 = 1.1026e-04 +Validation rmse = 57.860865 +Epoch 29 +Loss = 2.9102e-01, PNorm = 35.0211, GNorm = 9.2758, lr_0 = 1.0473e-04 +Loss = 2.8928e-01, PNorm = 35.0280, GNorm = 1.4240, lr_0 = 1.0000e-04 +Validation rmse = 57.943043 +Model 0 best validation rmse = 57.617770 on epoch 27 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 51.398039 +Ensemble test rmse = 51.398039 +1-fold cross validation + Seed 0 ==> test rmse = 51.398039 +Overall test rmse = 51.398039 +/- 0.000000 +Elapsed time = 0:00:44 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070067 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1956e-01, PNorm = 34.0464, GNorm = 1.8059, lr_0 = 9.7187e-04 +Validation rmse = 78.551557 +Epoch 2 +Loss = 8.6818e-01, PNorm = 34.0844, GNorm = 2.9479, lr_0 = 9.5480e-04 +Validation rmse = 76.968992 +Epoch 3 +Loss = 7.7861e-01, PNorm = 34.1180, GNorm = 2.1575, lr_0 = 9.0696e-04 +Loss = 7.9666e-01, PNorm = 34.1597, GNorm = 2.3662, lr_0 = 8.6152e-04 +Validation rmse = 74.647735 +Epoch 4 +Loss = 7.2225e-01, PNorm = 34.2027, GNorm = 3.7736, lr_0 = 8.1836e-04 +Loss = 7.5710e-01, PNorm = 34.2454, GNorm = 12.9481, lr_0 = 7.7737e-04 +Validation rmse = 72.783497 +Epoch 5 +Loss = 6.7623e-01, PNorm = 34.2837, GNorm = 2.4020, lr_0 = 7.3842e-04 +Validation rmse = 71.704449 +Epoch 6 +Loss = 6.6999e-01, PNorm = 34.3218, GNorm = 0.9448, lr_0 = 7.0143e-04 +Loss = 6.6556e-01, PNorm = 34.3628, GNorm = 2.3261, lr_0 = 6.6629e-04 +Validation rmse = 69.875547 +Epoch 7 +Loss = 6.3263e-01, PNorm = 34.3991, GNorm = 1.5289, lr_0 = 6.3291e-04 +Validation rmse = 67.897779 +Epoch 8 +Loss = 5.2777e-01, PNorm = 34.4381, GNorm = 11.2050, lr_0 = 6.0120e-04 +Loss = 5.6652e-01, PNorm = 34.4706, GNorm = 1.9014, lr_0 = 5.7108e-04 +Validation rmse = 68.480327 +Epoch 9 +Loss = 4.8700e-01, PNorm = 34.5051, GNorm = 5.7839, lr_0 = 5.4247e-04 +Loss = 6.9226e-01, PNorm = 34.5317, GNorm = 9.9601, lr_0 = 5.1529e-04 +Validation rmse = 77.335411 +Epoch 10 +Loss = 6.6184e-01, PNorm = 34.5548, GNorm = 1.3382, lr_0 = 4.8948e-04 +Validation rmse = 70.792769 +Epoch 11 +Loss = 6.0685e-01, PNorm = 34.5801, GNorm = 12.3717, lr_0 = 4.6495e-04 +Loss = 5.8278e-01, PNorm = 34.6057, GNorm = 4.3220, lr_0 = 4.4166e-04 +Validation rmse = 66.064731 +Epoch 12 +Loss = 5.0366e-01, PNorm = 34.6368, GNorm = 1.2794, lr_0 = 4.1953e-04 +Validation rmse = 72.784865 +Epoch 13 +Loss = 5.1385e-01, PNorm = 34.6584, GNorm = 14.5973, lr_0 = 3.9852e-04 +Loss = 6.1129e-01, PNorm = 34.6799, GNorm = 4.3960, lr_0 = 3.7855e-04 +Validation rmse = 65.074410 +Epoch 14 +Loss = 4.8806e-01, PNorm = 34.6997, GNorm = 1.0570, lr_0 = 3.5959e-04 +Loss = 5.5153e-01, PNorm = 34.7193, GNorm = 9.8006, lr_0 = 3.4157e-04 +Validation rmse = 65.491862 +Epoch 15 +Loss = 5.1088e-01, PNorm = 34.7388, GNorm = 6.0414, lr_0 = 3.2446e-04 +Validation rmse = 63.899157 +Epoch 16 +Loss = 3.7769e-01, PNorm = 34.7585, GNorm = 9.2159, lr_0 = 3.0820e-04 +Loss = 4.8812e-01, PNorm = 34.7786, GNorm = 3.0078, lr_0 = 2.9276e-04 +Validation rmse = 62.937032 +Epoch 17 +Loss = 4.2889e-01, PNorm = 34.7987, GNorm = 1.2637, lr_0 = 2.7810e-04 +Validation rmse = 61.788397 +Epoch 18 +Loss = 3.6775e-01, PNorm = 34.8181, GNorm = 4.6298, lr_0 = 2.6416e-04 +Loss = 4.0232e-01, PNorm = 34.8366, GNorm = 3.5785, lr_0 = 2.5093e-04 +Validation rmse = 62.434856 +Epoch 19 +Loss = 3.9260e-01, PNorm = 34.8521, GNorm = 8.4591, lr_0 = 2.3836e-04 +Loss = 4.1026e-01, PNorm = 34.8685, GNorm = 14.9991, lr_0 = 2.2642e-04 +Validation rmse = 59.864067 +Epoch 20 +Loss = 4.1376e-01, PNorm = 34.8830, GNorm = 9.8065, lr_0 = 2.1507e-04 +Validation rmse = 60.189821 +Epoch 21 +Loss = 2.9249e-01, PNorm = 34.8967, GNorm = 3.4493, lr_0 = 2.0430e-04 +Loss = 3.9844e-01, PNorm = 34.9095, GNorm = 10.6364, lr_0 = 1.9406e-04 +Validation rmse = 62.139592 +Epoch 22 +Loss = 3.6727e-01, PNorm = 34.9218, GNorm = 9.4860, lr_0 = 1.8434e-04 +Validation rmse = 60.156530 +Epoch 23 +Loss = 3.3641e-01, PNorm = 34.9342, GNorm = 9.7950, lr_0 = 1.7511e-04 +Loss = 3.3363e-01, PNorm = 34.9480, GNorm = 3.6266, lr_0 = 1.6633e-04 +Validation rmse = 59.132802 +Epoch 24 +Loss = 3.4997e-01, PNorm = 34.9590, GNorm = 9.7672, lr_0 = 1.5800e-04 +Loss = 3.2063e-01, PNorm = 34.9706, GNorm = 1.8698, lr_0 = 1.5009e-04 +Validation rmse = 59.396639 +Epoch 25 +Loss = 2.9903e-01, PNorm = 34.9791, GNorm = 2.7187, lr_0 = 1.4257e-04 +Validation rmse = 58.218092 +Epoch 26 +Loss = 3.4637e-01, PNorm = 34.9889, GNorm = 6.2216, lr_0 = 1.3542e-04 +Loss = 3.1294e-01, PNorm = 34.9981, GNorm = 7.9006, lr_0 = 1.2864e-04 +Validation rmse = 58.796320 +Epoch 27 +Loss = 3.2525e-01, PNorm = 35.0078, GNorm = 10.3313, lr_0 = 1.2220e-04 +Validation rmse = 57.575957 +Epoch 28 +Loss = 3.0980e-01, PNorm = 35.0167, GNorm = 3.4662, lr_0 = 1.1607e-04 +Loss = 3.1221e-01, PNorm = 35.0246, GNorm = 13.9996, lr_0 = 1.1026e-04 +Validation rmse = 57.848298 +Epoch 29 +Loss = 2.8858e-01, PNorm = 35.0315, GNorm = 9.3487, lr_0 = 1.0473e-04 +Loss = 2.8709e-01, PNorm = 35.0384, GNorm = 1.4388, lr_0 = 1.0000e-04 +Validation rmse = 57.933804 +Model 0 best validation rmse = 57.575957 on epoch 27 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 51.021038 +Ensemble test rmse = 51.021038 +1-fold cross validation + Seed 0 ==> test rmse = 51.021038 +Overall test rmse = 51.021038 +/- 0.000000 +Elapsed time = 0:00:43 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070068 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1955e-01, PNorm = 34.0464, GNorm = 1.8040, lr_0 = 9.7187e-04 +Validation rmse = 78.548402 +Epoch 2 +Loss = 8.6407e-01, PNorm = 34.0758, GNorm = 1.2129, lr_0 = 5.2330e-04 +Validation rmse = 75.957816 +Epoch 3 +Loss = 7.5056e-01, PNorm = 34.0895, GNorm = 2.0486, lr_0 = 2.5483e-04 +Loss = 7.7679e-01, PNorm = 34.0973, GNorm = 1.3694, lr_0 = 1.2409e-04 +Validation rmse = 74.908099 +Model 0 best validation rmse = 74.908099 on epoch 3 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 72.147189 +Ensemble test rmse = 72.147189 +1-fold cross validation + Seed 0 ==> test rmse = 72.147189 +Overall test rmse = 72.147189 +/- 0.000000 +Elapsed time = 0:00:09 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 --split_sizes 0.8 0.2 0.0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 200 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 79.390038 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1956e-01, PNorm = 34.0464, GNorm = 1.8059, lr_0 = 9.7187e-04 +Validation rmse = 76.694541 +Epoch 2 +Loss = 8.6409e-01, PNorm = 34.0759, GNorm = 1.2147, lr_0 = 5.2330e-04 +Validation rmse = 74.258666 +Epoch 3 +Loss = 7.5103e-01, PNorm = 34.0896, GNorm = 2.0669, lr_0 = 2.5483e-04 +Loss = 7.7673e-01, PNorm = 34.0974, GNorm = 1.3896, lr_0 = 1.2409e-04 +Validation rmse = 73.524226 +Model 0 best validation rmse = 73.524226 on epoch 3 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:08 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 --split_sizes 0.8 0.1 0.1 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070067 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1955e-01, PNorm = 34.0464, GNorm = 1.8040, lr_0 = 9.7187e-04 +Validation rmse = 78.548403 +Epoch 2 +Loss = 8.6407e-01, PNorm = 34.0758, GNorm = 1.2129, lr_0 = 5.2330e-04 +Validation rmse = 75.957866 +Epoch 3 +Loss = 7.5056e-01, PNorm = 34.0895, GNorm = 2.0487, lr_0 = 2.5483e-04 +Loss = 7.7679e-01, PNorm = 34.0973, GNorm = 1.3694, lr_0 = 1.2409e-04 +Validation rmse = 74.908280 +Model 0 best validation rmse = 74.908280 on epoch 3 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 72.145896 +Ensemble test rmse = 72.145896 +1-fold cross validation + Seed 0 ==> test rmse = 72.145896 +Overall test rmse = 72.145896 +/- 0.000000 +Elapsed time = 0:00:08 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070068 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1956e-01, PNorm = 34.0464, GNorm = 1.8059, lr_0 = 9.7187e-04 +Validation rmse = 78.551557 +Epoch 2 +Loss = 8.6409e-01, PNorm = 34.0759, GNorm = 1.2147, lr_0 = 5.2330e-04 +Validation rmse = 75.938597 +Epoch 3 +Loss = 7.5103e-01, PNorm = 34.0896, GNorm = 2.0669, lr_0 = 2.5483e-04 +Loss = 7.7673e-01, PNorm = 34.0974, GNorm = 1.3896, lr_0 = 1.2409e-04 +Validation rmse = 74.899364 +Model 0 best validation rmse = 74.899364 on epoch 3 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 72.122873 +Ensemble test rmse = 72.122873 +1-fold cross validation + Seed 0 ==> test rmse = 72.122873 +Overall test rmse = 72.122873 +/- 0.000000 +Elapsed time = 0:00:08 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 --split_sizes 0.8 0.1 0.1 --seed 0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 82.070067 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1955e-01, PNorm = 34.0464, GNorm = 1.8040, lr_0 = 9.7187e-04 +Validation rmse = 78.548292 +Epoch 2 +Loss = 8.6406e-01, PNorm = 34.0758, GNorm = 1.2135, lr_0 = 5.2330e-04 +Validation rmse = 75.958143 +Epoch 3 +Loss = 7.5058e-01, PNorm = 34.0895, GNorm = 2.0442, lr_0 = 2.5483e-04 +Loss = 7.7681e-01, PNorm = 34.0973, GNorm = 1.3643, lr_0 = 1.2409e-04 +Validation rmse = 74.909265 +Model 0 best validation rmse = 74.909265 on epoch 3 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 72.148700 +Ensemble test rmse = 72.148700 +1-fold cross validation + Seed 0 ==> test rmse = 72.148700 +Overall test rmse = 72.148700 +/- 0.000000 +Elapsed time = 0:00:08 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 4 --split_sizes 0.8 0.1 0.1 --seed 42 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 4, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 42, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.1, 0.1], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 42 +Total size = 1,000 | train size = 800 | val size = 100 | test size = 100 +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 9.6817e-01, PNorm = 34.0120, GNorm = 3.8666, lr_0 = 4.0937e-04 +Validation rmse = 70.627569 +Epoch 1 +Loss = 8.2814e-01, PNorm = 34.0210, GNorm = 0.7292, lr_0 = 6.9063e-04 +Loss = 8.9921e-01, PNorm = 34.0456, GNorm = 5.8950, lr_0 = 9.7187e-04 +Validation rmse = 69.581620 +Epoch 2 +Loss = 9.5859e-01, PNorm = 34.0717, GNorm = 2.8693, lr_0 = 5.2330e-04 +Validation rmse = 70.207267 +Epoch 3 +Loss = 8.1880e-01, PNorm = 34.0811, GNorm = 2.6472, lr_0 = 2.5483e-04 +Loss = 9.0949e-01, PNorm = 34.0855, GNorm = 0.9739, lr_0 = 1.2409e-04 +Validation rmse = 71.502406 +Model 0 best validation rmse = 69.581620 on epoch 1 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 test rmse = 72.003849 +Ensemble test rmse = 72.003849 +1-fold cross validation + Seed 42 ==> test rmse = 72.003849 +Overall test rmse = 72.003849 +/- 0.000000 +Elapsed time = 0:00:07 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 30 --split_sizes 0.8 0.2 0.0 --seed 42 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 42, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 42 +Total size = 1,000 | train size = 800 | val size = 200 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 9.6817e-01, PNorm = 34.0120, GNorm = 3.8666, lr_0 = 4.0937e-04 +Validation rmse = 72.848753 +Epoch 1 +Loss = 8.2814e-01, PNorm = 34.0210, GNorm = 0.7292, lr_0 = 6.9063e-04 +Loss = 8.9921e-01, PNorm = 34.0456, GNorm = 5.8950, lr_0 = 9.7187e-04 +Validation rmse = 70.803095 +Epoch 2 +Loss = 9.7928e-01, PNorm = 34.0775, GNorm = 2.2953, lr_0 = 9.5480e-04 +Validation rmse = 76.959363 +Epoch 3 +Loss = 9.7368e-01, PNorm = 34.1073, GNorm = 3.1333, lr_0 = 9.0696e-04 +Loss = 9.0801e-01, PNorm = 34.1418, GNorm = 1.3210, lr_0 = 8.6152e-04 +Validation rmse = 72.689997 +Epoch 4 +Loss = 8.5993e-01, PNorm = 34.1769, GNorm = 3.9160, lr_0 = 8.1836e-04 +Loss = 8.3192e-01, PNorm = 34.2147, GNorm = 2.6402, lr_0 = 7.7737e-04 +Validation rmse = 73.309071 +Epoch 5 +Loss = 8.6893e-01, PNorm = 34.2510, GNorm = 9.2638, lr_0 = 7.3842e-04 +Validation rmse = 70.019840 +Epoch 6 +Loss = 8.6379e-01, PNorm = 34.2874, GNorm = 0.7957, lr_0 = 7.0143e-04 +Loss = 7.0717e-01, PNorm = 34.3267, GNorm = 0.8610, lr_0 = 6.6629e-04 +Validation rmse = 67.908553 +Epoch 7 +Loss = 7.0548e-01, PNorm = 34.3736, GNorm = 2.5485, lr_0 = 6.3291e-04 +Validation rmse = 66.927109 +Epoch 8 +Loss = 4.5611e-01, PNorm = 34.4137, GNorm = 2.3552, lr_0 = 6.0120e-04 +Loss = 6.5268e-01, PNorm = 34.4550, GNorm = 2.8091, lr_0 = 5.7108e-04 +Validation rmse = 65.207297 +Epoch 9 +Loss = 6.4579e-01, PNorm = 34.4976, GNorm = 0.9025, lr_0 = 5.4247e-04 +Loss = 6.0856e-01, PNorm = 34.5368, GNorm = 10.4679, lr_0 = 5.1529e-04 +Validation rmse = 64.555573 +Epoch 10 +Loss = 6.4603e-01, PNorm = 34.5662, GNorm = 3.0641, lr_0 = 4.8948e-04 +Validation rmse = 66.641561 +Epoch 11 +Loss = 5.1465e-01, PNorm = 34.6000, GNorm = 2.3028, lr_0 = 4.6495e-04 +Loss = 5.6721e-01, PNorm = 34.6295, GNorm = 6.4825, lr_0 = 4.4166e-04 +Validation rmse = 63.091318 +Epoch 12 +Loss = 4.8002e-01, PNorm = 34.6541, GNorm = 1.1154, lr_0 = 4.1953e-04 +Validation rmse = 61.646076 +Epoch 13 +Loss = 3.6391e-01, PNorm = 34.6816, GNorm = 4.2019, lr_0 = 3.9852e-04 +Loss = 5.5059e-01, PNorm = 34.7093, GNorm = 5.0355, lr_0 = 3.7855e-04 +Validation rmse = 65.055551 +Epoch 14 +Loss = 5.0347e-01, PNorm = 34.7274, GNorm = 3.5430, lr_0 = 3.5959e-04 +Loss = 4.4711e-01, PNorm = 34.7471, GNorm = 7.6465, lr_0 = 3.4157e-04 +Validation rmse = 61.409172 +Epoch 15 +Loss = 3.8794e-01, PNorm = 34.7692, GNorm = 1.1596, lr_0 = 3.2446e-04 +Validation rmse = 61.071305 +Epoch 16 +Loss = 4.3031e-01, PNorm = 34.7886, GNorm = 3.2822, lr_0 = 3.0820e-04 +Loss = 4.2234e-01, PNorm = 34.8059, GNorm = 6.6357, lr_0 = 2.9276e-04 +Validation rmse = 58.958517 +Epoch 17 +Loss = 4.2622e-01, PNorm = 34.8229, GNorm = 2.4126, lr_0 = 2.7810e-04 +Validation rmse = 58.761386 +Epoch 18 +Loss = 4.2448e-01, PNorm = 34.8376, GNorm = 16.4226, lr_0 = 2.6416e-04 +Loss = 4.0158e-01, PNorm = 34.8525, GNorm = 6.2227, lr_0 = 2.5093e-04 +Validation rmse = 59.695956 +Epoch 19 +Loss = 3.9001e-01, PNorm = 34.8687, GNorm = 1.8874, lr_0 = 2.3836e-04 +Loss = 3.5083e-01, PNorm = 34.8835, GNorm = 11.3653, lr_0 = 2.2642e-04 +Validation rmse = 62.143268 +Epoch 20 +Loss = 3.8778e-01, PNorm = 34.8958, GNorm = 1.7594, lr_0 = 2.1507e-04 +Validation rmse = 57.384932 +Epoch 21 +Loss = 3.6806e-01, PNorm = 34.9099, GNorm = 5.3198, lr_0 = 2.0430e-04 +Loss = 3.2521e-01, PNorm = 34.9228, GNorm = 6.7963, lr_0 = 1.9406e-04 +Validation rmse = 56.487906 +Epoch 22 +Loss = 3.4988e-01, PNorm = 34.9343, GNorm = 1.7981, lr_0 = 1.8434e-04 +Validation rmse = 55.739336 +Epoch 23 +Loss = 3.3129e-01, PNorm = 34.9442, GNorm = 17.9922, lr_0 = 1.7511e-04 +Loss = 3.2291e-01, PNorm = 34.9533, GNorm = 6.9772, lr_0 = 1.6633e-04 +Validation rmse = 55.024454 +Epoch 24 +Loss = 3.3088e-01, PNorm = 34.9636, GNorm = 17.3394, lr_0 = 1.5800e-04 +Loss = 3.1929e-01, PNorm = 34.9727, GNorm = 4.6000, lr_0 = 1.5009e-04 +Validation rmse = 54.739269 +Epoch 25 +Loss = 2.8271e-01, PNorm = 34.9812, GNorm = 3.4003, lr_0 = 1.4257e-04 +Validation rmse = 53.871121 +Epoch 26 +Loss = 3.0131e-01, PNorm = 34.9904, GNorm = 2.5931, lr_0 = 1.3542e-04 +Loss = 2.7043e-01, PNorm = 34.9988, GNorm = 11.1175, lr_0 = 1.2864e-04 +Validation rmse = 54.140433 +Epoch 27 +Loss = 2.9950e-01, PNorm = 35.0063, GNorm = 1.8189, lr_0 = 1.2220e-04 +Validation rmse = 54.747800 +Epoch 28 +Loss = 2.4644e-01, PNorm = 35.0134, GNorm = 5.3647, lr_0 = 1.1607e-04 +Loss = 2.7610e-01, PNorm = 35.0201, GNorm = 12.0751, lr_0 = 1.1026e-04 +Validation rmse = 52.802906 +Epoch 29 +Loss = 2.9131e-01, PNorm = 35.0274, GNorm = 2.8320, lr_0 = 1.0473e-04 +Loss = 2.7001e-01, PNorm = 35.0341, GNorm = 6.6107, lr_0 = 1.0000e-04 +Validation rmse = 55.741319 +Model 0 best validation rmse = 52.802906 on epoch 28 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 42 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:48 +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 30 --split_sizes 0.8 0.2 0.0 --seed 0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 1,000 | train size = 800 | val size = 200 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Loss = 1.0424e+00, PNorm = 34.0112, GNorm = 3.4631, lr_0 = 4.0937e-04 +Validation rmse = 79.390038 +Epoch 1 +Loss = 9.0987e-01, PNorm = 34.0204, GNorm = 2.9624, lr_0 = 6.9063e-04 +Loss = 9.1955e-01, PNorm = 34.0464, GNorm = 1.8040, lr_0 = 9.7187e-04 +Validation rmse = 76.690594 +Epoch 2 +Loss = 8.6813e-01, PNorm = 34.0843, GNorm = 2.9719, lr_0 = 9.5480e-04 +Validation rmse = 75.376485 +Epoch 3 +Loss = 7.8269e-01, PNorm = 34.1177, GNorm = 2.2086, lr_0 = 9.0696e-04 +Loss = 8.0005e-01, PNorm = 34.1588, GNorm = 2.4595, lr_0 = 8.6152e-04 +Validation rmse = 73.065653 +Epoch 4 +Loss = 7.2498e-01, PNorm = 34.2013, GNorm = 4.3201, lr_0 = 8.1836e-04 +Loss = 7.5772e-01, PNorm = 34.2433, GNorm = 14.0387, lr_0 = 7.7737e-04 +Validation rmse = 71.386147 +Epoch 5 +Loss = 6.7531e-01, PNorm = 34.2814, GNorm = 1.9525, lr_0 = 7.3842e-04 +Validation rmse = 69.930481 +Epoch 6 +Loss = 6.7764e-01, PNorm = 34.3195, GNorm = 0.8430, lr_0 = 7.0143e-04 +Loss = 6.7255e-01, PNorm = 34.3590, GNorm = 3.3557, lr_0 = 6.6629e-04 +Validation rmse = 68.978587 +Epoch 7 +Loss = 6.3243e-01, PNorm = 34.3950, GNorm = 1.2051, lr_0 = 6.3291e-04 +Validation rmse = 65.901713 +Epoch 8 +Loss = 5.1091e-01, PNorm = 34.4327, GNorm = 9.6179, lr_0 = 6.0120e-04 +Loss = 5.6240e-01, PNorm = 34.4654, GNorm = 1.6513, lr_0 = 5.7108e-04 +Validation rmse = 67.328300 +Epoch 9 +Loss = 5.0209e-01, PNorm = 34.5005, GNorm = 5.9456, lr_0 = 5.4247e-04 +Loss = 6.9025e-01, PNorm = 34.5264, GNorm = 10.4987, lr_0 = 5.1529e-04 +Validation rmse = 75.782020 +Epoch 10 +Loss = 6.6908e-01, PNorm = 34.5493, GNorm = 1.8188, lr_0 = 4.8948e-04 +Validation rmse = 68.819987 +Epoch 11 +Loss = 6.0322e-01, PNorm = 34.5747, GNorm = 11.5661, lr_0 = 4.6495e-04 +Loss = 5.7466e-01, PNorm = 34.6009, GNorm = 4.0330, lr_0 = 4.4166e-04 +Validation rmse = 63.932274 +Epoch 12 +Loss = 5.0495e-01, PNorm = 34.6316, GNorm = 1.9836, lr_0 = 4.1953e-04 +Validation rmse = 72.326238 +Epoch 13 +Loss = 5.0994e-01, PNorm = 34.6514, GNorm = 13.9447, lr_0 = 3.9852e-04 +Loss = 6.1909e-01, PNorm = 34.6718, GNorm = 3.6320, lr_0 = 3.7855e-04 +Validation rmse = 63.342203 +Epoch 14 +Loss = 4.9276e-01, PNorm = 34.6914, GNorm = 1.1926, lr_0 = 3.5959e-04 +Loss = 5.4592e-01, PNorm = 34.7110, GNorm = 8.8638, lr_0 = 3.4157e-04 +Validation rmse = 63.351696 +Epoch 15 +Loss = 5.0114e-01, PNorm = 34.7301, GNorm = 5.7481, lr_0 = 3.2446e-04 +Validation rmse = 61.446416 +Epoch 16 +Loss = 3.7805e-01, PNorm = 34.7495, GNorm = 9.2351, lr_0 = 3.0820e-04 +Loss = 4.8374e-01, PNorm = 34.7693, GNorm = 3.0071, lr_0 = 2.9276e-04 +Validation rmse = 61.106582 +Epoch 17 +Loss = 4.3062e-01, PNorm = 34.7884, GNorm = 1.1634, lr_0 = 2.7810e-04 +Validation rmse = 59.734711 +Epoch 18 +Loss = 3.7072e-01, PNorm = 34.8072, GNorm = 4.0010, lr_0 = 2.6416e-04 +Loss = 4.0320e-01, PNorm = 34.8249, GNorm = 3.5346, lr_0 = 2.5093e-04 +Validation rmse = 59.928024 +Epoch 19 +Loss = 3.9454e-01, PNorm = 34.8405, GNorm = 7.9562, lr_0 = 2.3836e-04 +Loss = 4.1042e-01, PNorm = 34.8567, GNorm = 14.1696, lr_0 = 2.2642e-04 +Validation rmse = 57.589564 +Epoch 20 +Loss = 4.1541e-01, PNorm = 34.8717, GNorm = 9.4297, lr_0 = 2.1507e-04 +Validation rmse = 57.632560 +Epoch 21 +Loss = 2.9731e-01, PNorm = 34.8856, GNorm = 3.6293, lr_0 = 2.0430e-04 +Loss = 4.0001e-01, PNorm = 34.8985, GNorm = 10.0265, lr_0 = 1.9406e-04 +Validation rmse = 59.150782 +Epoch 22 +Loss = 3.7117e-01, PNorm = 34.9111, GNorm = 9.8383, lr_0 = 1.8434e-04 +Validation rmse = 57.128276 +Epoch 23 +Loss = 3.4242e-01, PNorm = 34.9236, GNorm = 9.9343, lr_0 = 1.7511e-04 +Loss = 3.3867e-01, PNorm = 34.9368, GNorm = 4.2902, lr_0 = 1.6633e-04 +Validation rmse = 56.983495 +Epoch 24 +Loss = 3.5728e-01, PNorm = 34.9481, GNorm = 9.9424, lr_0 = 1.5800e-04 +Loss = 3.2800e-01, PNorm = 34.9597, GNorm = 3.2594, lr_0 = 1.5009e-04 +Validation rmse = 56.495080 +Epoch 25 +Loss = 3.0480e-01, PNorm = 34.9683, GNorm = 2.1292, lr_0 = 1.4257e-04 +Validation rmse = 55.089744 +Epoch 26 +Loss = 3.5335e-01, PNorm = 34.9783, GNorm = 6.9884, lr_0 = 1.3542e-04 +Loss = 3.1703e-01, PNorm = 34.9876, GNorm = 6.9176, lr_0 = 1.2864e-04 +Validation rmse = 55.435086 +Epoch 27 +Loss = 3.3602e-01, PNorm = 34.9969, GNorm = 10.1545, lr_0 = 1.2220e-04 +Validation rmse = 54.451462 +Epoch 28 +Loss = 3.1916e-01, PNorm = 35.0055, GNorm = 3.0786, lr_0 = 1.1607e-04 +Loss = 3.1938e-01, PNorm = 35.0134, GNorm = 14.5167, lr_0 = 1.1026e-04 +Validation rmse = 54.410041 +Epoch 29 +Loss = 2.9236e-01, PNorm = 35.0201, GNorm = 7.7814, lr_0 = 1.0473e-04 +Loss = 2.9438e-01, PNorm = 35.0270, GNorm = 1.5724, lr_0 = 1.0000e-04 +Validation rmse = 54.087791 +Model 0 best validation rmse = 54.087791 on epoch 29 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:55 diff --git a/tests/data/DRD2/subset-300/preds.csv b/tests/data/DRD2/subset-300/preds.csv new file mode 100644 index 0000000..dd97544 --- /dev/null +++ b/tests/data/DRD2/subset-300/preds.csv @@ -0,0 +1,301 @@ +canonical,molwt +CCCC=N[SH](=O)(O)C=Cc1ccccc1,346.89913725974515 +O=C(Nc1ccc2c(c1)OCO2)c1cnn2cccnc12,338.950417165809 +N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12,346.467171603692 +CC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,377.4134985202864 +CCOC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1,353.2023487660401 +CN1CCCC(OC(=O)C(C#N)=Cc2ccccc2)C1,349.9721375387896 +CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1,356.321104717756 +Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCC1,362.20211501011426 +COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1,396.06780030977967 +CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1,369.39601257142095 +CC(=O)Nc1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1,364.9068185978892 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+O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cccs1,392.111019688753 +O=C(Nc1ccc(C(=O)Nc2ccccc2Cl)cc1)c1cccnc1,326.40467089961646 +COC(=O)CSC1=NC(=O)C(C(=O)OC)C(c2ccccc2OC)C1C#N,376.9803094505255 +COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,388.6215602365574 +COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccccc1,350.55533542316266 +Cc1ccc(NCn2c(O)c3c(c2O)CC=CC3)cc1,362.1665308218769 +Cc1ccc(CNC(=O)c2cccnc2Sc2cccc(Cl)c2)cc1,345.64308470363176 +COc1cc(N)ccc1NC(=O)c1cc2ccccc2o1,330.5389265446839 +CCOC(=O)NC(NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl,369.630306586859 +Cc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1,369.28231398962964 +O=C(O)Cn1c(O)cc(Cc2ccc(Cl)cc2)c1O,367.9637912998286 +Cc1cccc(C(=O)OC2CCOC2=O)c1O,363.0813195561538 +CCOC(=O)N1CCC(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)CC1,387.92360042950685 +O=C(C=Cc1cccs1)NC(=S)Nc1ccccc1,309.49247878714493 +O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1,341.28777306547096 +CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Br)cc2)c1,385.97130198891114 +CCOc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1,370.21118570207375 +CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2cccs2)cn3C)CC1,402.1205310082429 +CC(=O)c1cccc(NC(=O)Nc2nnc(N3CCCC3)s2)c1,364.1681825718091 diff --git a/tests/data/DRD2/subset-300/save/args.json b/tests/data/DRD2/subset-300/save/args.json new file mode 100644 index 0000000..7f593ff --- /dev/null +++ b/tests/data/DRD2/subset-300/save/args.json @@ -0,0 +1,155 @@ +{ + "activation": "ReLU", + "adding_bond_types": true, + "adding_h": false, + "aggregation": "mean", + "aggregation_norm": 100, + "atom_constraints": [], + "atom_descriptor_scaling": true, + "atom_descriptors": null, + "atom_descriptors_path": null, + "atom_descriptors_size": 0, + "atom_features_size": 0, + "atom_messages": false, + "atom_targets": [], + "batch_size": 50, + "bias": false, + "bias_solvent": false, + "bond_constraints": [], + "bond_descriptor_scaling": true, + "bond_descriptors": null, + "bond_descriptors_path": null, + "bond_descriptors_size": 0, + "bond_features_size": 0, + "bond_targets": [], + "cache_cutoff": 10000, + "checkpoint_dir": null, + "checkpoint_frzn": null, + "checkpoint_path": null, + "checkpoint_paths": null, + "class_balance": false, + "config_path": null, + "constraints_path": null, + "crossval_index_dir": null, + "crossval_index_file": null, + "crossval_index_sets": null, + "cuda": false, + "data_path": "train.csv", + "data_weights_path": null, + "dataset_type": "regression", + "depth": 3, + "depth_solvent": 3, + "device": { + "_string": "cpu", + "_type": "python_object (type = device)", + "_value": "gASVHgAAAAAAAACMBXRvcmNolIwGZGV2aWNllJOUjANjcHWUhZRSlC4=" + }, + "dropout": 0.0, + "empty_cache": false, + "ensemble_size": 1, + "epochs": 30, + "evidential_regularization": 0, + "explicit_h": false, + "extra_metrics": [], + "features_generator": null, + "features_only": false, + "features_path": null, + "features_scaling": true, + "features_size": null, + "ffn_hidden_size": 300, + "ffn_num_layers": 2, + "final_lr": 0.0001, + "folds_file": null, + "freeze_first_only": false, + "frzn_ffn_layers": 0, + "gpu": null, + "grad_clip": null, + "hidden_size": 300, + "hidden_size_solvent": 300, + "ignore_columns": null, + "init_lr": 0.0001, + "is_atom_bond_targets": false, + "keeping_atom_map": false, + "log_frequency": 10, + "loss_function": "mse", + "max_data_size": null, + "max_lr": 0.001, + "metric": "rmse", + "metrics": [ + "rmse" + ], + "minimize_score": true, + "mpn_shared": false, + "multiclass_num_classes": 3, + "no_adding_bond_types": false, + "no_atom_descriptor_scaling": false, + "no_bond_descriptor_scaling": false, + "no_cache_mol": false, + "no_cuda": false, + "no_features_scaling": false, + "no_shared_atom_bond_ffn": false, + "num_folds": 1, + "num_lrs": 1, + "num_tasks": 1, + "num_workers": 8, + "number_of_molecules": 1, + "overwrite_default_atom_features": false, + "overwrite_default_bond_features": false, + "phase_features_path": null, + "pytorch_seed": 0, + "quiet": false, + "reaction": false, + "reaction_mode": "reac_diff", + "reaction_solvent": false, + "reproducibility": { + "command_line": "python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 30 --split_sizes 0.8 0.2 0.0 --seed 0", + "time": "Sat May 11 10:44:19 2024" + }, + "resume_experiment": false, + "save_dir": "./save", + "save_preds": false, + "save_smiles_splits": false, + "seed": 0, + "separate_test_atom_descriptors_path": null, + "separate_test_bond_descriptors_path": null, + "separate_test_constraints_path": null, + "separate_test_features_path": null, + "separate_test_path": null, + "separate_test_phase_features_path": null, + "separate_val_atom_descriptors_path": null, + "separate_val_bond_descriptors_path": null, + "separate_val_constraints_path": null, + "separate_val_features_path": null, + "separate_val_path": null, + "separate_val_phase_features_path": null, + "shared_atom_bond_ffn": true, + "show_individual_scores": false, + "smiles_columns": [ + "canonical" + ], + "spectra_activation": "exp", + "spectra_phase_mask_path": null, + "spectra_target_floor": 1e-08, + "split_key_molecule": 0, + "split_sizes": [ + 0.8, + 0.2, + 0.0 + ], + "split_type": "random", + "target_columns": [ + "molwt" + ], + "target_weights": null, + "task_names": [ + "molwt" + ], + "test": false, + "test_fold_index": null, + "train_data_size": null, + "undirected": false, + "use_input_features": false, + "val_fold_index": null, + "warmup_epochs": 2.0, + "weights_ffn_num_layers": 2 +} \ No newline at end of file diff --git a/tests/data/DRD2/subset-300/save/fold_0/model_0/events.out.tfevents.1715420659.ukcq9d1p79rrDD b/tests/data/DRD2/subset-300/save/fold_0/model_0/events.out.tfevents.1715420659.ukcq9d1p79rrDD new file mode 100644 index 0000000..2a56d9b Binary files /dev/null and b/tests/data/DRD2/subset-300/save/fold_0/model_0/events.out.tfevents.1715420659.ukcq9d1p79rrDD differ diff --git a/tests/data/DRD2/subset-300/save/fold_0/model_0/model.pt b/tests/data/DRD2/subset-300/save/fold_0/model_0/model.pt new file mode 100644 index 0000000..81d2cca Binary files /dev/null and b/tests/data/DRD2/subset-300/save/fold_0/model_0/model.pt differ diff --git a/tests/data/DRD2/subset-300/save/fold_0/test_scores.json b/tests/data/DRD2/subset-300/save/fold_0/test_scores.json new file mode 100644 index 0000000..a5d47cc --- /dev/null +++ b/tests/data/DRD2/subset-300/save/fold_0/test_scores.json @@ -0,0 +1,5 @@ +{ + "rmse": [ + NaN + ] +} \ No newline at end of file diff --git a/tests/data/DRD2/subset-300/save/quiet.log b/tests/data/DRD2/subset-300/save/quiet.log new file mode 100644 index 0000000..8e12b65 --- /dev/null +++ b/tests/data/DRD2/subset-300/save/quiet.log @@ -0,0 +1,8 @@ +Fold 0 +Model 0 best validation rmse = 61.277604 on epoch 27 +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:16 diff --git a/tests/data/DRD2/subset-300/save/test_scores.csv b/tests/data/DRD2/subset-300/save/test_scores.csv new file mode 100644 index 0000000..ca38f67 --- /dev/null +++ b/tests/data/DRD2/subset-300/save/test_scores.csv @@ -0,0 +1,2 @@ +Task,Mean rmse,Standard deviation rmse,Fold 0 rmse +molwt,nan,nan,nan diff --git a/tests/data/DRD2/subset-300/save/verbose.log b/tests/data/DRD2/subset-300/save/verbose.log new file mode 100644 index 0000000..87e6022 --- /dev/null +++ b/tests/data/DRD2/subset-300/save/verbose.log @@ -0,0 +1,257 @@ +Command line +python /Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/bin/chemprop_train --data_path train.csv --dataset_type regression --save_dir ./save --target_columns molwt --smiles_columns canonical --epochs 30 --split_sizes 0.8 0.2 0.0 --seed 0 +Args +{'activation': 'ReLU', + 'adding_bond_types': True, + 'adding_h': False, + 'aggregation': 'mean', + 'aggregation_norm': 100, + 'atom_constraints': [], + 'atom_descriptor_scaling': True, + 'atom_descriptors': None, + 'atom_descriptors_path': None, + 'atom_descriptors_size': 0, + 'atom_features_size': 0, + 'atom_messages': False, + 'atom_targets': [], + 'batch_size': 50, + 'bias': False, + 'bias_solvent': False, + 'bond_constraints': [], + 'bond_descriptor_scaling': True, + 'bond_descriptors': None, + 'bond_descriptors_path': None, + 'bond_descriptors_size': 0, + 'bond_features_size': 0, + 'bond_targets': [], + 'cache_cutoff': 10000, + 'checkpoint_dir': None, + 'checkpoint_frzn': None, + 'checkpoint_path': None, + 'checkpoint_paths': None, + 'class_balance': False, + 'config_path': None, + 'constraints_path': None, + 'crossval_index_dir': None, + 'crossval_index_file': None, + 'crossval_index_sets': None, + 'cuda': False, + 'data_path': 'train.csv', + 'data_weights_path': None, + 'dataset_type': 'regression', + 'depth': 3, + 'depth_solvent': 3, + 'device': device(type='cpu'), + 'dropout': 0.0, + 'empty_cache': False, + 'ensemble_size': 1, + 'epochs': 30, + 'evidential_regularization': 0, + 'explicit_h': False, + 'extra_metrics': [], + 'features_generator': None, + 'features_only': False, + 'features_path': None, + 'features_scaling': True, + 'features_size': None, + 'ffn_hidden_size': 300, + 'ffn_num_layers': 2, + 'final_lr': 0.0001, + 'folds_file': None, + 'freeze_first_only': False, + 'frzn_ffn_layers': 0, + 'gpu': None, + 'grad_clip': None, + 'hidden_size': 300, + 'hidden_size_solvent': 300, + 'ignore_columns': None, + 'init_lr': 0.0001, + 'is_atom_bond_targets': False, + 'keeping_atom_map': False, + 'log_frequency': 10, + 'loss_function': 'mse', + 'max_data_size': None, + 'max_lr': 0.001, + 'metric': 'rmse', + 'metrics': ['rmse'], + 'minimize_score': True, + 'mpn_shared': False, + 'multiclass_num_classes': 3, + 'no_adding_bond_types': False, + 'no_atom_descriptor_scaling': False, + 'no_bond_descriptor_scaling': False, + 'no_cache_mol': False, + 'no_cuda': False, + 'no_features_scaling': False, + 'no_shared_atom_bond_ffn': False, + 'num_folds': 1, + 'num_lrs': 1, + 'num_tasks': 1, + 'num_workers': 8, + 'number_of_molecules': 1, + 'overwrite_default_atom_features': False, + 'overwrite_default_bond_features': False, + 'phase_features_path': None, + 'pytorch_seed': 0, + 'quiet': False, + 'reaction': False, + 'reaction_mode': 'reac_diff', + 'reaction_solvent': False, + 'resume_experiment': False, + 'save_dir': './save', + 'save_preds': False, + 'save_smiles_splits': False, + 'seed': 0, + 'separate_test_atom_descriptors_path': None, + 'separate_test_bond_descriptors_path': None, + 'separate_test_constraints_path': None, + 'separate_test_features_path': None, + 'separate_test_path': None, + 'separate_test_phase_features_path': None, + 'separate_val_atom_descriptors_path': None, + 'separate_val_bond_descriptors_path': None, + 'separate_val_constraints_path': None, + 'separate_val_features_path': None, + 'separate_val_path': None, + 'separate_val_phase_features_path': None, + 'shared_atom_bond_ffn': True, + 'show_individual_scores': False, + 'smiles_columns': ['canonical'], + 'spectra_activation': 'exp', + 'spectra_phase_mask_path': None, + 'spectra_target_floor': 1e-08, + 'split_key_molecule': 0, + 'split_sizes': [0.8, 0.2, 0.0], + 'split_type': 'random', + 'target_columns': ['molwt'], + 'target_weights': None, + 'task_names': ['molwt'], + 'test': False, + 'test_fold_index': None, + 'train_data_size': None, + 'undirected': False, + 'use_input_features': False, + 'val_fold_index': None, + 'warmup_epochs': 2.0, + 'weights_ffn_num_layers': 2} +Setting molecule featurization parameters to default. +Loading data +Number of tasks = 1 +Fold 0 +Splitting data with seed 0 +Total size = 300 | train size = 240 | val size = 60 | test size = 0 +The test data split is empty. This may be either because splitting with no test set was selected, such as with `cv-no-test`, or because test data provided with `--separate_test_path` was empty or contained only invalid molecules. Performance on the test set will not be evaluated and metric scores will return `nan` for each task. +Fitting scaler +Building model 0 +MoleculeModel( + (encoder): MPN( + (encoder): ModuleList( + (0): MPNEncoder( + (dropout): Dropout(p=0.0, inplace=False) + (act_func): ReLU() + (W_i): Linear(in_features=147, out_features=300, bias=False) + (W_h): Linear(in_features=300, out_features=300, bias=False) + (W_o): Linear(in_features=433, out_features=300, bias=True) + ) + ) + ) + (readout): Sequential( + (0): Dropout(p=0.0, inplace=False) + (1): Linear(in_features=300, out_features=300, bias=True) + (2): ReLU() + (3): Dropout(p=0.0, inplace=False) + (4): Linear(in_features=300, out_features=1, bias=True) + ) +) +Number of parameters = 355,201 +Epoch 0 +Validation rmse = 70.942052 +Epoch 1 +Validation rmse = 65.281611 +Epoch 2 +Loss = 1.0579e+00, PNorm = 34.0224, GNorm = 1.2233, lr_0 = 9.2106e-04 +Validation rmse = 64.793322 +Epoch 3 +Validation rmse = 65.170715 +Epoch 4 +Loss = 9.8676e-01, PNorm = 34.0468, GNorm = 0.7429, lr_0 = 7.4989e-04 +Validation rmse = 65.462774 +Epoch 5 +Validation rmse = 64.894714 +Epoch 6 +Loss = 1.0811e+00, PNorm = 34.0679, GNorm = 2.0573, lr_0 = 5.9812e-04 +Validation rmse = 64.837672 +Epoch 7 +Validation rmse = 65.255069 +Epoch 8 +Loss = 1.0198e+00, PNorm = 34.0856, GNorm = 1.5510, lr_0 = 4.8697e-04 +Validation rmse = 64.633570 +Epoch 9 +Validation rmse = 64.586749 +Epoch 10 +Loss = 9.9451e-01, PNorm = 34.1019, GNorm = 0.4425, lr_0 = 3.9647e-04 +Validation rmse = 64.695400 +Epoch 11 +Validation rmse = 64.305009 +Epoch 12 +Loss = 8.9196e-01, PNorm = 34.1204, GNorm = 1.3080, lr_0 = 3.1623e-04 +Validation rmse = 64.320658 +Epoch 13 +Validation rmse = 64.320223 +Epoch 14 +Loss = 7.9954e-01, PNorm = 34.1371, GNorm = 1.0705, lr_0 = 2.5746e-04 +Validation rmse = 63.597166 +Epoch 15 +Validation rmse = 63.765724 +Epoch 16 +Loss = 9.1938e-01, PNorm = 34.1549, GNorm = 1.2673, lr_0 = 2.0535e-04 +Validation rmse = 63.653436 +Epoch 17 +Validation rmse = 63.562236 +Epoch 18 +Loss = 8.0192e-01, PNorm = 34.1695, GNorm = 0.4434, lr_0 = 1.6719e-04 +Validation rmse = 63.422256 +Epoch 19 +Validation rmse = 62.921393 +Epoch 20 +Loss = 8.7960e-01, PNorm = 34.1838, GNorm = 1.0050, lr_0 = 1.3612e-04 +Loss = 6.1863e-01, PNorm = 34.1851, GNorm = 0.4344, lr_0 = 1.3335e-04 +Validation rmse = 63.120581 +Epoch 21 +Validation rmse = 62.524482 +Epoch 22 +Loss = 8.4437e-01, PNorm = 34.1971, GNorm = 2.9498, lr_0 = 1.0857e-04 +Validation rmse = 62.135915 +Epoch 23 +Validation rmse = 62.501062 +Epoch 24 +Loss = 8.3235e-01, PNorm = 34.2072, GNorm = 5.2495, lr_0 = 1.0000e-04 +Validation rmse = 62.055661 +Epoch 25 +Validation rmse = 61.768807 +Epoch 26 +Validation rmse = 62.462611 +Epoch 27 +Loss = 7.9149e-01, PNorm = 34.2186, GNorm = 1.8359, lr_0 = 1.0000e-04 +Validation rmse = 61.277604 +Epoch 28 +Validation rmse = 61.307065 +Epoch 29 +Loss = 9.7035e-01, PNorm = 34.2291, GNorm = 2.6123, lr_0 = 1.0000e-04 +Validation rmse = 62.017667 +Model 0 best validation rmse = 61.277604 on epoch 27 +Loading pretrained parameter "encoder.encoder.0.cached_zero_vector". +Loading pretrained parameter "encoder.encoder.0.W_i.weight". +Loading pretrained parameter "encoder.encoder.0.W_h.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.weight". +Loading pretrained parameter "encoder.encoder.0.W_o.bias". +Loading pretrained parameter "readout.1.weight". +Loading pretrained parameter "readout.1.bias". +Loading pretrained parameter "readout.4.weight". +Loading pretrained parameter "readout.4.bias". +Model 0 provided with no test set, no metric evaluation will be performed. +Ensemble test rmse = nan +1-fold cross validation + Seed 0 ==> test rmse = nan +Overall test rmse = nan +/- nan +Elapsed time = 0:00:16 diff --git a/tests/data/d360/data_train.csv b/tests/data/d360/data_train.csv new file mode 100644 index 0000000..e7fecd9 --- /dev/null +++ b/tests/data/d360/data_train.csv @@ -0,0 +1,375 @@ +"Compound Name","Structure","TSA none;(Mod)","TSA none;(Num)","TSA none;(Txt)","IT28071 (Hu Caco2 Perm Inhibition PHA);Median;A to B Papp (1E-6.cm/s);(Mod)","IT28071 (Hu Caco2 Perm Inhibition PHA);Median;A to B Papp (1E-6.cm/s);(Num)","IT28071 (Hu Caco2 Perm Inhibition PHA);Median;A to B Papp (1E-6.cm/s);(Txt)","IT21125 (Hu Caco2 ABBA Pharmaron);Median;A to B Papp (1E-6.cm/s);(Mod)","IT21125 (Hu Caco2 ABBA Pharmaron);Median;A to B Papp (1E-6.cm/s);(Num)","IT21125 (Hu Caco2 ABBA Pharmaron);Median;A to B Papp (1E-6.cm/s);(Txt)","IT21125 (Hu Caco2 ABBA Pharmaron);Mean;Efflux Ratio (none);(Mod)","IT21125 (Hu Caco2 ABBA Pharmaron);Mean;Efflux Ratio (none);(Num)","IT21125 (Hu Caco2 ABBA Pharmaron);Mean;Efflux Ratio (none);(Txt)","ST00231;hERG IC50;GMean;IC50 (µM);(Mod)","ST00231;hERG IC50;GMean;IC50 (µM);(Num)","ST00231;hERG IC50;GMean;IC50 (µM);(Txt)","R2","R1","Core","Isomeric Smiles Stereo comment","Isomeric Smiles Stereo class","Compound Name" +"AZ14309554","n1(nc(c(c1OC)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C)C","=",19.41092873,"19.41092873","=",19.038873584328133,"19.038873584328133","=",1.49289430470748275,"1.49289430470748275","=",22.01085647424210,"22.01085647424210","=",8.51924,"8.51924","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)OC)I","COC1(CCN(CC1)C[At])c2cc(n[nH]2)I","","no stereo atoms or bonds","AZ14309554" +"AZ14333544","n1(ncc(c1OC)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C","=",18.32546425,"18.32546425","=",20.472320646840718,"20.472320646840718","=",2.03315152968713235,"2.03315152968713235","=",14.41281861748522,"14.41281861748522","=",26.0019,"26.0019","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)OC","COC1(CCN(CC1)C[At])c2cc(n[nH]2)I","","no stereo atoms or bonds","AZ14333544" +"AZ14307277","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@]3([C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)OC)C)C","=",17.83603096,"17.83603096","=",18.418366860293204,"18.418366860293204","=",0.50589080530053855,"0.50589080530053855","=",45.25721820882231,"45.25721820882231",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","CO[C@@]1(CCN(C[C@H]1O)C[At])c2cc(n[nH]2)I","","chiral","AZ14307277" +"AZ14268899","n1(nc(c(c1C)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C)C","=",17.49919382994141,"17.49919382994141","=",18.761644568096184,"18.761644568096184","=",1.2010536764011294,"1.2010536764011294","=",18.08052175977442,"18.08052175977442","=",16.9118,"16.9118","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","COC1(CCN(CC1)C[At])c2cc(n[nH]2)I","","no stereo atoms or bonds","AZ14268899" +"AZ14304268","n1(ncc(c1C)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C","=",17.182897565,"17.182897565","=",19.20922224207818,"19.20922224207818","=",1.278579459640937,"1.278579459640937","=",22.17188998610878,"22.17188998610878","=",20.8599,"20.8599","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","COC1(CCN(CC1)C[At])c2cc(n[nH]2)I","","no stereo atoms or bonds","AZ14304268" +"AZ14267854","n1(nc(c(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",16.53798802599284,"16.53798802599284","=",18.996577343684777,"18.996577343684777","","","","","","","=",5.004237845666411,"5.004237845666411","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)OC)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14267854" +"AZ14267852","n1(ncc(c1C2CC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6)C","=",16.03040822333333,"16.03040822333333","=",27.741291239390094,"27.741291239390094","","","","","","","=",2.72572,"2.72572","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C2CC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14267852" +"AZ14266575","n1(ncc(c1C2CCC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6)C","=",15.94483185,"15.94483185","=",26.18703339609622,"26.18703339609622","","","","","","","=",2.39177,"2.39177","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C2CCC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266575" +"AZ14281235","n21ncc(c1N(CC2)C)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6","=",15.93192164148112,"15.93192164148112","=",12.451151406974699,"12.451151406974699","=",2.68700148496449095,"2.68700148496449095","=",9.002953504426956,"9.002953504426956","=",8.427016417093951,"8.427016417093951","Cc1c2ccccc2nc(n1)I","CN1CCn2c1c(cn2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281235" +"AZ14291708","n1(nc(c(c1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",15.87217585193034,"15.87217585193034","=",39.477287019735634,"39.477287019735634","=",10.1493721977536705,"10.1493721977536705","=",2.004034131711967,"2.004034131711967","=",2.5053,"2.5053","Cc1c2ccccc2nc(n1)I","Cc1c(nn(c1I)C)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14291708" +"AZ14264309","Fc2c1nc(nc(c1ccc2)C)CN3CCC(CC3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",15.46820831333333,"15.46820831333333","=",22.725211296639863,"22.725211296639863","=",2.821557127807428,"2.821557127807428","=",11.15457125318278,"11.15457125318278","=",7.399067392016375,"7.399067392016375","Cc1c2cccc(c2nc(n1)I)F","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14264309" +"AZ14266578","FC(F)(F)c1n(ncc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",15.42346191333333,"15.42346191333333","=",27.544351073762833,"27.544351073762833","","","","","","","=",1.77027,"1.77027","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C(F)(F)F","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266578" +"AZ14230255","n1(nc(c(c1CC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",15.1798458125,"15.1798458125","=",30.023610936474007,"30.023610936474007","","","","","","","=",4.11626,"4.11626","Cc1c2ccccc2nc(n1)I","CCc1c(c(nn1C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14230255" +"AZ14266576","FC(F)c1n(ncc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",15.02828471,"15.02828471","=",29.820261437908506,"29.820261437908506","","","","","","","=",0.985093,"0.985093","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C(F)F","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266576" +"AZ14209404","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cnccc5C","=",15.01514393185483,"15.01514393185483","","","","","","","","","","=",1.73938,"1.73938","Cc1c2ccccc2nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209404" +"AZ14235177","n1(ncc(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",14.98363240333333,"14.98363240333333","=",17.037163378626794,"17.037163378626794","=",5.8650586731384275,"5.8650586731384275","=",4.917484436519272,"4.917484436519272","=",3.062140003167719,"3.062140003167719","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)OC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14235177" +"AZ14266579","n1(ncc(c1COC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",14.91424179333333,"14.91424179333333","=",16.566943318535678,"16.566943318535678","","","","","","","=",4.2211,"4.2211","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)COC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266579" +"AZ14290239","n1(nc(c(c1OC)-c2n[nH]c(c2)[C@@H]3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",14.75483831036784,"14.75483831036784","=",11.604040404040406,"11.604040404040406","=",0.73304429867279505,"0.73304429867279505","=",23.33986711190688,"23.33986711190688",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)OC)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]","","chiral","AZ14290239" +"AZ14207263","Clc1c(cncc1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4ncccc4c(n5)C","=",14.72094550423228,"14.72094550423228","","","","=",2.88307903913222565,"2.88307903913222565","=",8.684357967726826,"8.684357967726826","=",6.202272403794749,"6.202272403794749","Cc1c2cccnc2nc(n1)I","c1cncc(c1Cl)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207263" +"AZ14228413","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",14.72018960703651,"14.72018960703651","=",22.6943712665810865,"22.6943712665810865","=",4.4272712868545875,"4.4272712868545875","=",5.729053940437654,"5.729053940437654","=",7.199496992136322,"7.199496992136322","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14228413" +"AZ14295109","n1(nc(c(c1OC)-c2[nH]nc(c2)N3C[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",14.66917801,"14.66917801","=",29.376177524325673,"29.376177524325673","=",8.2914190446350915,"8.2914190446350915","=",3.317008274140957,"3.317008274140957",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)OC)I","C[C@@H]1CN(CCN1C[At])c2cc([nH]n2)I","","chiral","AZ14295109" +"AZ14266574","n1(ncc(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",14.54252878666667,"14.54252878666667","=",19.058289422240893,"19.058289422240893","=",7.7917735825485055,"7.7917735825485055","=",3.338814585222164,"3.338814585222164","=",3.76294,"3.76294","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266574" +"AZ14183147","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5CC)C","=",14.50580469767253,"14.50580469767253","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","CCc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14183147" +"AZ14209539","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cnccc5C","=",14.46111658011034,"14.46111658011034","","","","","","","","","","=",15.56223329570663,"15.56223329570663","Cc1c2cccnc2nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209539" +"AZ14260513","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cc(cc4)OC)-c5c(nccc5C)C","=",14.42553202333333,"14.42553202333333","=",21.330624682579998,"21.330624682579998","=",4.5515736551953228,"4.5515736551953228","=",4.637657299537551,"4.637657299537551","=",3.06207,"3.06207","Cc1c2cc(ccc2nc(n1)I)OC","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14260513" +"AZ14217612","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5C)C","=",14.38633754333333,"14.38633754333333","","","","","","","","","","=",8.97602,"8.97602","Cc1c2ccccc2nc(n1)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14217612" +"AZ14280982","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n(c(nc5)C)C","=",14.37396113228841,"14.37396113228841","=",5.896725365751915,"5.896725365751915","=",0.36833657194946835,"0.36833657194946835","=",64.32238085039095,"64.32238085039095","=",22.9136,"22.9136","Cc1c2ccccc2nc(n1)I","Cc1ncc(n1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14280982" +"AZ14306213","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@]3([C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)OC)C)C","=",14.33756892,"14.33756892","=",12.319904471067261,"12.319904471067261","=",0.467043635548544225,"0.467043635548544225","=",57.20102150598418,"57.20102150598418",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","CO[C@]1(CCN(C[C@H]1O)C[At])c2cc(n[nH]2)I"," Flattened simple racemate","racemate","AZ14306213" +"AZ14295365","n1(nc(c(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)CC)CCCO5)C)C","=",14.19560623,"14.19560623","=",7.4672652450430235,"7.4672652450430235","=",0.513341151749393325,"0.513341151749393325","=",50.03736896888044,"50.03736896888044",">",40.0241,">40.0241","CCc1c2c(nc(n1)I)OCCC2","Cc1c(c(n(n1)C)OC)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14295365" +"AZ14260034","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cc(cc5)OC)C)C","=",14.19167074,"14.19167074","=",20.112574192270586,"20.112574192270586","=",1.8205163544328826,"1.8205163544328826","=",14.86589452439925,"14.86589452439925","=",2.98431,"2.98431","Cc1c2cc(ccc2nc(n1)I)OC","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14260034" +"AZ14228410","n1(ncc(c1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",14.16747792666667,"14.16747792666667","","","","","","","","","","=",1.8206,"1.8206","Cc1c2ccccc2nc(n1)I","Cc1cnn(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14228410" +"AZ14292459","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n6c(nc5)COCC6","=",14.09750747815430,"14.09750747815430","=",9.488545991613476,"9.488545991613476","=",0.92080934156621565,"0.92080934156621565","=",28.29783724769847,"28.29783724769847","=",9.96471,"9.96471","Cc1c2ccccc2nc(n1)I","c1c(n2c(n1)COCC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14292459" +"AZ14290241","n1(ncc(c1C2CC2)-c3n[nH]c(c3)[C@@H]4[C@H](CN(CC4)Cc5nc6c(c(n5)C)cccc6)O)C","=",14.08493677847331,"14.08493677847331","=",22.978482744107744,"22.978482744107744","=",0.8106114354933745,"0.8106114354933745","=",22.96746299911609,"22.96746299911609",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C2CC2","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]","","chiral","AZ14290241" +"AZ14273069","n1(nc(c(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C)C","=",14.08301798333333,"14.08301798333333","=",3.6345187672709372,"3.6345187672709372","=",0.370477721072690755,"0.370477721072690755","=",55.01686020806779,"55.01686020806779",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cc1c(c(n(n1)C)OC)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14273069" +"AZ14333670","FC(F)(F)c1n(ncc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C","=",13.9786377,"13.9786377","=",22.725687509115012,"22.725687509115012","=",4.6646957917823850,"4.6646957917823850","=",5.476794257075695,"5.476794257075695","=",6.17944,"6.17944","Cc1c2c(nc(n1)I)OCCC2","Cn1c(c(cn1)I)C(F)(F)F","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14333670" +"AZ14285359","n21ncc(c1N(CC2)C)-c3n[nH]c(c3)[C@@H]4[C@H](CN(CC4)Cc5nc6c(c(n5)C)cccc6)O","=",13.96732203119466,"13.96732203119466","=",5.166961462185775,"5.166961462185775","=",0.28759898326561225,"0.28759898326561225","=",43.98623137901498,"43.98623137901498",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","CN1CCn2c1c(cn2)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]","","chiral","AZ14285359" +"AZ14333885","n1(ncc(c1C2CC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)CCCO6)C","=",13.93850708,"13.93850708","=",4.095422308188265,"4.095422308188265","=",0.411088317219644035,"0.411088317219644035","=",58.16305143413352,"58.16305143413352",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cn1c(c(cn1)I)C2CC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14333885" +"AZ14255532","n1(nc(c(c1C)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",13.81735992666667,"13.81735992666667","=",1.3591826554789517,"1.3591826554789517","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2(CCN(CC2)C[At])O","","no stereo atoms or bonds","AZ14255532" +"AZ14281121","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n6c(nc5)CCCC6","=",13.62416585333333,"13.62416585333333","=",6.953311093145502,"6.953311093145502","=",0.67967687466556325,"0.67967687466556325","=",25.63821696088691,"25.63821696088691","=",13.5857,"13.5857","Cc1c2ccccc2nc(n1)I","c1c(n2c(n1)CCCC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281121" +"AZ14264613","n1(ncc(c1-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",13.59435653333333,"13.59435653333333","=",8.666003607286353,"8.666003607286353","","","","","","","=",9.161809261275853,"9.161809261275853","Cc1c2ccccc2nc(n1)I","Cc1cnn(c1I)C","c1c([nH]nc1I)C2(CCN(CC2)C[At])O","","no stereo atoms or bonds","AZ14264613" +"AZ14217381","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5C)C","=",13.58252413333333,"13.58252413333333","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14217381" +"AZ14281107","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)N6CCN(CC6)C(=O)C","=",13.56499481,"13.56499481","=",5.3009914601610095,"5.3009914601610095","=",0.0457997611438825225,"0.0457997611438825225","=",206.1979722236629,"206.1979722236629",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","CC(=O)N1CCN(CC1)c2cc(cnc2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281107" +"AZ14215277","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5CC)CC","=",13.52609360636320,"13.52609360636320","","","","","","","","","","","","","Cc1c2cccnc2nc(n1)I","CCc1ccnc(c1I)CC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14215277" +"AZ14293694","n1(ncc(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)CC)CCCO5)C","=",13.48583857333333,"13.48583857333333","=",6.41489522086537,"6.41489522086537","=",0.7180136572156797,"0.7180136572156797","=",42.66309285362069,"42.66309285362069","","","","CCc1c2c(nc(n1)I)OCCC2","Cn1c(c(cn1)I)OC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14293694" +"AZ14184341","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5COC)C","=",13.47649288177490,"13.47649288177490","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","Cc1c(c(ccn1)COC)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14184341" +"AZ14277266","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)OCCC5)C)C","=",13.39401627,"13.39401627","=",9.810244971988993,"9.810244971988993","=",0.67074683473453645,"0.67074683473453645","=",31.44906074317479,"31.44906074317479","=",23.4113824649464,"23.4113824649464","Cc1c2c(nc(n1)I)CCCO2","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14277266" +"AZ14277864","n1(ncc(c1C)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C","=",13.32320404,"13.32320404","=",1.9737415219961425,"1.9737415219961425","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","c1c([nH]nc1I)C2(CCN(CC2)C[At])O","","no stereo atoms or bonds","AZ14277864" +"AZ14260315","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@H]3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",13.311725615,"13.311725615","=",11.920059835147024,"11.920059835147024","=",0.6742702501552418,"0.6742702501552418","=",32.43905407417347,"32.43905407417347",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]","","chiral","AZ14260315" +"AZ14293947","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n(c(nc5C)C)C","=",13.19322204725586,"13.19322204725586","=",2.8918188293188294,"2.8918188293188294","=",0.077924230865692775,"0.077924230865692775","=",155.6271629607851,"155.6271629607851",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(n(c(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14293947" +"AZ14271668","n1(ncc(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C","=",13.191884995,"13.191884995","=",2.2760942760942764,"2.2760942760942764","=",0.33053903278549575,"0.33053903278549575","=",57.26096975453035,"57.26096975453035",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cn1c(c(cn1)I)OC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14271668" +"AZ14256252","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C)C","=",13.191822055,"13.191822055","=",1.9856264355041857,"1.9856264355041857","=",0.27607200895025795,"0.27607200895025795","=",54.73697844129595,"54.73697844129595",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14256252" +"AZ14251458","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(ncnc5C)C","=",13.145755765,"13.145755765","","","","","","","","","","=",6.00481,"6.00481","Cc1c2ccccc2nc(n1)I","Cc1c(c(ncn1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14251458" +"AZ14283634","n1(nc(c(c1C)-c2n[nH]c(c2)N3C[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",13.13366826361003,"13.13366826361003","=",48.40383787752209,"48.40383787752209","=",8.0104517945563065,"8.0104517945563065","=",4.026226303657868,"4.026226303657868",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@@H]1CN(CCN1C[At])c2cc(n[nH]2)I","","chiral","AZ14283634" +"AZ14266577","n21ncc(c1CCC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6","=",13.070098875,"13.070098875","=",17.115600448933783,"17.115600448933783","","","","","","","=",2.8988,"2.8988","Cc1c2ccccc2nc(n1)I","c1c(c2n(n1)CCC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266577" +"AZ14267858","n1(ncc(c1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C)C","=",13.006038665,"13.006038665","=",9.960354206315804,"9.960354206315804","=",1.50821571801919215,"1.50821571801919215","=",14.12682754499703,"14.12682754499703","=",6.580664227857246,"6.580664227857246","Cc1c2c(nc(n1)I)OCCC2","Cc1cnn(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14267858" +"AZ14244554","n1(ncc(c1-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4ncccc4c(n5)C)C)C","=",12.94815445,"12.94815445","=",3.6181019231866687,"3.6181019231866687","","","","","","","=",11.5756,"11.5756","Cc1c2cccnc2nc(n1)I","Cc1cnn(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14244554" +"AZ14281109","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)N6CCOCC6","=",12.937892915,"12.937892915","=",16.341553183658448,"16.341553183658448","=",1.46798016150683515,"1.46798016150683515","=",13.89190612529994,"13.89190612529994","=",6.58479,"6.58479","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)N2CCOCC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281109" +"AZ14256003","n1(ncc(c1OC)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4nc(ccc4c(n5)C)C)C","=",12.908992765,"12.908992765","=",0.9674235965796067,"0.9674235965796067","=",0.15614443532245628,"0.15614443532245628","=",75.40425480533670,"75.40425480533670",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cn1c(c(cn1)I)OC","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14256003" +"AZ14242591","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)CCCO4)-c5c(nccc5C)C","=",12.69934845,"12.69934845","=",3.6566252495456033,"3.6566252495456033","=",0.47768100390842692,"0.47768100390842692","=",46.32460219875132,"46.32460219875132",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14242591" +"AZ14282670","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)CC)CCCO5)C)C","=",12.67389869597168,"12.67389869597168","=",6.614929785661493,"6.614929785661493","=",0.49396854827014165,"0.49396854827014165","=",40.21874056476302,"40.21874056476302",">",40.0241,">40.0241","CCc1c2c(nc(n1)I)OCCC2","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14282670" +"AZ14273068","n1(ncc(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCO5)C","=",12.65872955,"12.65872955","=",2.8211849425992184,"2.8211849425992184","","","","","","",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cc1c(cnn1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14273068" +"AZ14267855","n21ncc(c1OCCC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6","=",12.64689255,"12.64689255","=",10.585050079520853,"10.585050079520853","","","","","","","=",7.70681962845894,"7.70681962845894","Cc1c2ccccc2nc(n1)I","c1c(c2n(n1)CCCO2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14267855" +"AZ14243473","[nH]1nc(cc1C2CCN(CC2)Cc4nc3n(ccc3c(n4)C)C)-c5c(nccc5C)C","=",12.58539581,"12.58539581","","","","=",0.92781888358979605,"0.92781888358979605","=",26.76158107571161,"26.76158107571161","=",8.32339,"8.32339","Cc1c2ccn(c2nc(n1)I)C","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14243473" +"AZ14290689","n1(ncc(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)CC)CCCO5)C","=",12.54950586938477,"12.54950586938477","=",8.789650894914054,"8.789650894914054","=",0.7666274480999748,"0.7666274480999748","=",22.65702927524763,"22.65702927524763",">",40.0241,">40.0241","CCc1c2c(nc(n1)I)OCCC2","Cc1c(cnn1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14290689" +"AZ14268777","FC1(CCN(CC1)Cc2nc3c(c(n2)C)cccc3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",12.548614505,"12.548614505","","","","","","","","","","=",8.6554,"8.6554","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2(CCN(CC2)C[At])F","","no stereo atoms or bonds","AZ14268777" +"AZ14174674","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5)C","=",12.45093958958619,"12.45093958958619","","","","","","","","","","=",4.80796,"4.80796","Cc1c2ccccc2nc(n1)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14174674" +"AZ14255533","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@H]3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",12.37717819,"12.37717819","=",11.76793786368972,"11.76793786368972","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]"," Flattened simple racemate","racemate","AZ14255533" +"AZ14229232","[nH]1nc(cc1C2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5c(nccc5C)C","=",12.36498769,"12.36498769","","","","","","","","","",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229232" +"AZ14244553","n1(ncc(c1-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4nc(ccc4c(n5)C)C)C)C","=",12.323589325,"12.323589325","","","","","","","","","","=",5.12648,"5.12648","Cc1ccc2c(nc(nc2n1)I)C","Cc1cnn(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14244553" +"AZ14304334","n1(ncc(c1C)-c2n[nH]c(c2)N3C[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",12.291624065,"12.291624065","=",37.3642482486019925,"37.3642482486019925","=",8.500650075188261,"8.500650075188261","=",3.898791629398205,"3.898791629398205",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","C[C@@H]1CN(CCN1C[At])c2cc(n[nH]2)I","","chiral","AZ14304334" +"AZ14242583","[nH]1nc(cc1C2CCN(CC2)Cc3nnc4c(n3)cccc4C)-c5c(nccc5C)C","=",12.288196565,"12.288196565","","","","","","","","","","=",22.679,"22.679","Cc1cccc2c1nnc(n2)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14242583" +"AZ14270836","n1(nc(c(c1C)-c2n[nH]c(c2)C3(CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C#N)C)C","=",12.28380203,"12.28380203","=",45.079492269932143,"45.079492269932143","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2(CCN(CC2)C[At])C#N","","no stereo atoms or bonds","AZ14270836" +"AZ14249094","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4nc(ccc4c(n5)C)C)C)C","=",12.242458345,"12.242458345","=",1.1588876638490753,"1.1588876638490753","=",0.19304599712048428,"0.19304599712048428","=",63.21885379067560,"63.21885379067560",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14249094" +"AZ14268753","n21ncc(c1OCC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6","=",12.212467195,"12.212467195","=",9.254418519594239,"9.254418519594239","","","","","","","=",12.02725723895519,"12.02725723895519","Cc1c2ccccc2nc(n1)I","c1c(c2n(n1)CCO2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14268753" +"AZ14255350","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4nccc(c4cc5)C)C)C","=",12.206417085,"12.206417085","","","","=",0.84033215134185995,"0.84033215134185995","=",20.32980118799868,"20.32980118799868","=",11.9944,"11.9944","Cc1ccnc2c1ccc(n2)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14255350" +"AZ14272438","Clc1nc(nc2c1OCCC2)CN3CCC(CC3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",12.1359787,"12.1359787","=",7.311729664670843,"7.311729664670843","=",2.0210781661934607,"2.0210781661934607","=",7.594965793398748,"7.594965793398748","=",13.0076,"13.0076","C1Cc2c(c(nc(n2)I)Cl)OC1","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14272438" +"AZ14266569","n21ncc(c1COCC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6","=",12.076637265,"12.076637265","=",20.401927102520823,"20.401927102520823","","","","","","","=",3.87135,"3.87135","Cc1c2ccccc2nc(n1)I","c1c(c2n(n1)CCOC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266569" +"AZ14209552","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5)C","=",11.99004983662986,"11.99004983662986","","","","","","","","","","=",11.8851,"11.8851","Cc1c2cccnc2nc(n1)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209552" +"AZ14206276","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)C","=",11.94715137463588,"11.94715137463588","","","","","","","","","","=",1.74587,"1.74587","Cc1c2ccccc2nc(n1)I","Cc1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206276" +"AZ14333778","n1(nc(c(c1C)-c2n[nH]c(c2)[C@]63OC[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)C6)C)C","=",11.749902725,"11.749902725","=",34.78884983587178,"34.78884983587178","=",5.490030639425034,"5.490030639425034","=",4.503688521633405,"4.503688521633405",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@]23CCN([C@H](C2)CO3)C[At]"," Flattened simple racemate","racemate","AZ14333778" +"AZ14292089","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@H]3C[C@@H](N(CC3)Cc4nc5c(c(n4)C)CCCO5)C)C)C","=",11.74492645,"11.74492645","=",3.1339031339031336,"3.1339031339031336","=",0.309611581053487785,"0.309611581053487785","=",64.88618500570602,"64.88618500570602",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OCCC2","Cc1c(c(n(n1)C)C)I","C[C@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I"," Flattened simple racemate","racemate","AZ14292089" +"AZ14252159","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)COCC5)C)C","=",11.67539978,"11.67539978","=",2.6490342932948936,"2.6490342932948936","=",0.3008327532286052,"0.3008327532286052","=",43.64757806659990,"43.64757806659990",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)CCOC2","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14252159" +"AZ14277867","n1(ncc(c1C)-c2n[nH]c(c2)[C@@H]3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C","=",11.67025757,"11.67025757","=",9.191508581752485,"9.191508581752485","=",0.53821744161450765,"0.53821744161450765","=",29.21405720997622,"29.21405720997622",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2O)C[At]","","chiral","AZ14277867" +"AZ14297534","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5[nH]nc(c5C)C","=",11.57454872,"11.57454872","=",20.133707917392410,"20.133707917392410","=",1.48156475326496335,"1.48156475326496335","=",16.20525995566317,"16.20525995566317","=",3.643765135515735,"3.643765135515735","Cc1c2ccccc2nc(n1)I","Cc1c(n[nH]c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14297534" +"AZ14219650","Fc2c1nc(nc(c1ccc2)C)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",11.382354735,"11.382354735","","","","=",14.0860199782758735,"14.0860199782758735","=",1.910149828464812,"1.910149828464812","=",5.167808956105092,"5.167808956105092","Cc1c2cccc(c2nc(n1)I)F","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14219650" +"AZ14170350","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnccc5C","=",11.32273860021973,"11.32273860021973","","","","","","","","","","=",4.21851,"4.21851","c1ccc2c(c1)ccc(n2)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14170350" +"AZ14281108","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)NC","=",11.32083893,"11.32083893","=",18.04823412147929,"18.04823412147929","","","","","","","=",3.2325,"3.2325","Cc1c2ccccc2nc(n1)I","CNc1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281108" +"AZ14213122","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cnccc5CO","=",11.30238667,"11.30238667","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","c1cncc(c1CO)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14213122" +"AZ14281066","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)OC6CCOCC6","=",11.28684235,"11.28684235","=",25.405570860116324,"25.405570860116324","","","","","","","=",1.89288,"1.89288","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)OC2CCOCC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281066" +"AZ14264077","F[C@@H]1[C@](CCN(C1)Cc2nc3c(c(n2)C)cccc3)(O)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",11.25853920,"11.25853920","=",14.508323480397163,"14.508323480397163","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@]2(CCN(C[C@H]2F)C[At])O"," Flattened simple racemate","racemate","AZ14264077" +"AZ14250496","[nH]1nc(cc1C2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5c(ncnc5C)C","=",11.258018495,"11.258018495","","","","","","","","","",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1c(c(ncn1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14250496" +"AZ14266572","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(noc5C)C","=",11.14993286,"11.14993286","=",33.37960007970039,"33.37960007970039","","","","","","","=",1.276554186863997,"1.276554186863997","Cc1c2ccccc2nc(n1)I","Cc1c(c(on1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14266572" +"AZ14282359","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4n(c5c(n4)cccc5)CC)C)C","=",11.14539146660644,"11.14539146660644","=",39.05885975681404,"39.05885975681404","=",7.4807012157588125,"7.4807012157588125","=",4.223187332228460,"4.223187332228460","=",11.39145060354475,"11.39145060354475","CCn1c2ccccc2nc1I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14282359" +"AZ14240015","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(ncnc5)C(C)C","=",11.13656616,"11.13656616","","","","","","","","","","=",26.0123,"26.0123","Cc1c2cccnc2nc(n1)I","CC(C)c1c(cncn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14240015" +"AZ14223931","Fc2c1nc(nc(c1ccc2)C)CN3CCN(CC3)c4[nH]nc(c4)-c5c(nccc5C)C","=",11.116809845,"11.116809845","","","","=",6.5605724152893395,"6.5605724152893395","=",2.958635673289021,"2.958635673289021","=",14.2442,"14.2442","Cc1c2cccc(c2nc(n1)I)F","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14223931" +"AZ14161490","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cnccc5","=",11.10579252243042,"11.10579252243042","","","","=",12.935955506456899,"12.935955506456899","=",1.510466575951407,"1.510466575951407","=",1.86315,"1.86315","Cc1c2ccccc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14161490" +"AZ14249843","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c([nH]nc5C)C","=",11.05975342,"11.05975342","=",3.295806820035895,"3.295806820035895","","","","","","","=",29.5527,"29.5527","Cc1c2ccccc2nc(n1)I","Cc1c(c(n[nH]1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14249843" +"AZ14174732","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cnccc5C","=",10.97421741385498,"10.97421741385498","","","","=",5.589553898607441,"5.589553898607441","=",3.984725466081370,"3.984725466081370","=",38.2834,"38.2834","Cc1c2ccccc2nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14174732" +"AZ14227928","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)CCCC4)-c5cnccc5C","=",10.96762848,"10.96762848","","","","","","","","","",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)CCCC2","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14227928" +"AZ14307278","n1(nc(c(c1C)-c2n[nH]c(c2)[C@]3([C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)OC)C)C","=",10.89360428,"10.89360428","=",15.818136623505756,"15.818136623505756","=",0.69049534924776915,"0.69049534924776915","=",36.09463835301456,"36.09463835301456",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","CO[C@]1(CCN(C[C@@H]1O)C[At])c2cc(n[nH]2)I","","chiral","AZ14307278" +"AZ14207935","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cncc(c5)C","=",10.79626337790690,"10.79626337790690","","","","=",0.9526992520566694,"0.9526992520566694","=",39.78295124937934,"39.78295124937934","=",16.071045807005,"16.071045807005","Cc1c2cccnc2nc(n1)I","Cc1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207935" +"AZ14206240","Clc1cncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5","=",10.75115830388305,"10.75115830388305","","","","","","","","","","=",1.0071,"1.0071","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)Cl","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206240" +"AZ14213138","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5)CC","=",10.73552779377583,"10.73552779377583","","","","","","","","","","=",5.12654,"5.12654","Cc1c2cccnc2nc(n1)I","CCc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14213138" +"AZ14281177","n1(ncc2c1c(ccc2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6)C","=",10.68345642,"10.68345642","=",61.77719221197483,"61.77719221197483","","","","","","","=",2.2563,"2.2563","Cc1c2ccccc2nc(n1)I","Cn1c2c(cccc2I)cn1","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281177" +"AZ14176103","FC(F)(F)c1ncccc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5","=",10.66151428222656,"10.66151428222656","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","c1cc(c(nc1)C(F)(F)F)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14176103" +"AZ14268935","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n(cnc5C)C","=",10.644432065,"10.644432065","=",4.339693228582118,"4.339693228582118","=",0.67866276280819415,"0.67866276280819415","=",21.73466549442047,"21.73466549442047","=",19.03521655773845,"19.03521655773845","Cc1c2ccccc2nc(n1)I","Cc1c(n(cn1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14268935" +"AZ14281150","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)OC","=",10.60280609,"10.60280609","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","COc1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281150" +"AZ14280996","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5C)C#N","=",10.58893585,"10.58893585","=",34.72348839376517,"34.72348839376517","","","","","","","=",3.46924,"3.46924","Cc1c2ccccc2nc(n1)I","Cc1c(cncc1I)C#N","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14280996" +"AZ14209287","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cnccc5C","=",10.49978966215886,"10.49978966215886","","","","=",0.9007363751897062,"0.9007363751897062","=",20.30468390222287,"20.30468390222287",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14209287" +"AZ14227881","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)CCCC4)-c5cnccc5","=",10.44570923,"10.44570923","","","","","","","","","","=",2.54522,"2.54522","Cc1c2c(nc(n1)I)CCCC2","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14227881" +"AZ14226469","n1(nc(c(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",10.43440628,"10.43440628","","","","","","","","","","=",6.50492,"6.50492","Cc1c2ccccc2nc(n1)I","Cc1c(cn(n1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14226469" +"AZ14175293","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",10.33639653523763,"10.33639653523763","","","","=",4.63806603327395775,"4.63806603327395775","=",5.177483841746128,"5.177483841746128","=",7.71355,"7.71355","Cc1c2ccccc2nc(n1)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175293" +"AZ14227883","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)CCCC4)-c5c(nccc5C)C","=",10.326892855,"10.326892855","","","","","","","","","",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)CCCC2","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14227883" +"AZ14229726","s5c1c(nc(nc1OC)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",10.26184844666667,"10.26184844666667","","","","","","","","","","=",1.26362,"1.26362","COc1c2c(ccs2)nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229726" +"AZ14294265","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCOC5)C)C","=",10.25448226928711,"10.25448226928711","=",5.65943081423008575,"5.65943081423008575","=",0.63049427957316005,"0.63049427957316005","=",27.03246766943742,"27.03246766943742",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)COCC2","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14294265" +"AZ14212805","[nH]1nc(cc1C2CCN(CC2)Cc4nc3[nH]ccc3cc4)-c5cnccc5C","=",10.18648163692229,"10.18648163692229","","","","","","","","","","=",0.957196,"0.957196","c1cc(nc2c1cc[nH]2)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14212805" +"AZ14200958","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cnccc5","=",10.18150877761934,"10.18150877761934","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14200958" +"AZ14200814","Clc5cc1c(nc(nc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",10.14970413224867,"10.14970413224867","","","","","","","","","","=",1.2897,"1.2897","c1cc2c(cc1Cl)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14200814" +"AZ14299711","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5onc(c5C)C","=",10.1016902935,"10.1016902935","=",33.97348363791318,"33.97348363791318","=",16.105448048712134,"16.105448048712134","=",1.368671605597209,"1.368671605597209","=",1.652779672612173,"1.652779672612173","Cc1c2ccccc2nc(n1)I","Cc1c(noc1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14299711" +"AZ14281119","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c6n(c5ncccc5c6)C","=",10.01181793,"10.01181793","=",42.303127195213534,"42.303127195213534","","","","","","","=",2.40075,"2.40075","Cc1c2ccccc2nc(n1)I","Cn1c(cc2c1nccc2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281119" +"AZ14206964","Clc5c1c(nc(nc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)ccc5","=",9.994115829368164,"9.994115829368164","","","","=",24.8059373415706085,"24.8059373415706085","=",0.998873537251391,"0.998873537251391","=",1.85045,"1.85045","c1cc2c(cnc(n2)I)c(c1)Cl","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206964" +"AZ14237935","s2c1nc(nc(c1c(c2)C)C)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5C","=",9.9156074525,"9.9156074525","","","","","","","","","","=",19.7017,"19.7017","Cc1csc2c1c(nc(n2)I)C","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14237935" +"AZ14297527","Clc1nc(nc2c1CCOC2)CN3CCC(CC3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",9.8775043505,"9.8775043505","","","?","","","?","","","?","","","","C1COCc2c1c(nc(n2)I)Cl","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14297527" +"AZ14218418","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cn4)-c5cnccc5C","=",9.8687552,"9.8687552","","","","","","","","","","=",13.8833,"13.8833","c1cc2cnc(nc2nc1)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14218418" +"AZ14254162","[nH]1nc(cc1C2(CCN(CC2)Cc3nc4c(c(n3)C)cccc4)O)-c5cnccc5","=",9.8131446845,"9.8131446845","=",8.365594268677969,"8.365594268677969","","","","","","","=",7.28018,"7.28018","Cc1c2ccccc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2(CCN(CC2)C[At])O","","no stereo atoms or bonds","AZ14254162" +"AZ14274492","n1(nc(c(c1C)-c2[nH]nc(c2)N3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C","=",9.801500323,"9.801500323","=",32.438468508084406,"32.438468508084406","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1N2CCN(CC2)C[At])I","","no stereo atoms or bonds","AZ14274492" +"AZ14229131","[nH]1nc(cc1N2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5cnccc5C","=",9.798436483,"9.798436483","","","","","","","","","",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229131" +"AZ14209455","Clc1cncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4ncccc4c(n5)C","=",9.773342132431640,"9.773342132431640","","","","","","","","","","=",1.09650458617372,"1.09650458617372","Cc1c2cccnc2nc(n1)I","c1c(cncc1I)Cl","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209455" +"AZ14281104","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)CC6CC6","=",9.766639709,"9.766639709","=",24.39033062053125,"24.39033062053125","","","","","","","=",2.22833,"2.22833","Cc1c2ccccc2nc(n1)I","c1c(cn(n1)CC2CC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281104" +"AZ14228174","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCCC5)C","=",9.705204010,"9.705204010","","","","","","","","","","=",10.0646,"10.0646","Cc1c2c(nc(n1)I)CCCC2","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14228174" +"AZ14234880","s5c1c(nc(nc1C)CN2CCN(CC2)c3[nH]nc(c3)-c4cnccc4C)cc5","=",9.7019958495,"9.7019958495","","","","","","","","","",">",40.0241,">40.0241","Cc1c2c(ccs2)nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14234880" +"AZ14209792","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cc4)-c5cnccc5C","=",9.632981776069994,"9.632981776069994","","","","","","","","","","=",3.74082,"3.74082","c1cc2ccc(nc2nc1)I","Cc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209792" +"AZ14158549","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnccc5OC","=",9.632710647657617,"9.632710647657617","","","","","","?","","","?","=",2.823032363682712,"2.823032363682712","c1ccc2c(c1)ccc(n2)I","COc1ccncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158549" +"AZ14228311","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cn3)c(ccc4)C)-c5cnccc5C","=",9.611766815,"9.611766815","","","","","","","","","","=",18.4406,"18.4406","Cc1cccc2c1cnc(n2)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14228311" +"AZ14217392","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5C)C","=",9.5826109865,"9.5826109865","","","","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14217392" +"AZ14235496","s2c1nc(nc(c1cc2)C)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5C","=",9.543815613,"9.543815613","","","","","","","","","",">",40.0241,">40.0241","Cc1c2ccsc2nc(n1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14235496" +"AZ14207095","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)c(ccc4)C)-c5cnccc5","=",9.480119705290039,"9.480119705290039","","","","=",22.285223037761726,"22.285223037761726","=",0.9496714481804541,"0.9496714481804541","=",1.42552,"1.42552","Cc1cccc2c1cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207095" +"AZ14290242","n1(ncc(c1C2CC2)-c3n[nH]c(c3)[C@H]4[C@@H](CN(CC4)Cc5nc6c(c(n5)C)cccc6)O)C","=",9.442394256591797,"9.442394256591797","=",17.960542763070407,"17.960542763070407","=",0.68875784158364515,"0.68875784158364515","=",25.50214285754107,"25.50214285754107",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C2CC2","c1c([nH]nc1I)[C@@H]2CCN(C[C@H]2O)C[At]","","chiral","AZ14290242" +"AZ14217382","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5C)C","=",9.4326623535,"9.4326623535","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14217382" +"AZ14242584","[nH]1nc(cc1N2CCN(CC2)Cc3nnc4c(n3)cccc4C)-c5cnccc5C","=",9.3520622255,"9.3520622255","","","","","","","","","",">",40.0241,">40.0241","Cc1cccc2c1nnc(n2)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14242584" +"AZ14304988","n1(nc(c(c1C)-c2n[nH]c(c2)[C@]63OC[C@@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)[C@H]6O)C)C","=",9.28836441,"9.28836441","=",33.751823225507444,"33.751823225507444","=",1.96806325250903405,"1.96806325250903405","=",11.03207867439355,"11.03207867439355",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@]23CCN([C@H]([C@H]2O)CO3)C[At]","","chiral","AZ14304988" +"AZ14323914","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n(c(nn5)C)CC","=",9.244533539,"9.244533539","=",3.861945890931398,"3.861945890931398","=",0.28144821949199158,"0.28144821949199158","=",49.71124820060873,"49.71124820060873","=",21.878,"21.878","Cc1c2ccccc2nc(n1)I","CCn1c(nnc1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14323914" +"AZ14228308","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cn3)c(ccc4)C)-c5c(nccc5C)C","=",9.125312805,"9.125312805","","","","","","","","","","=",24.623,"24.623","Cc1cccc2c1cnc(n2)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14228308" +"AZ14250127","[nH]1nc(cc1C2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5c([nH]nc5C)C","=",9.097721100,"9.097721100","=",0.23963357296690635,"0.23963357296690635","","","","","","","","","","Cc1ccc2c(nc(nc2n1)I)C","Cc1c(c(n[nH]1)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14250127" +"AZ14228406","n1(nccc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)CC","=",9.0946655275,"9.0946655275","","","","","","","","","","=",1.83021,"1.83021","Cc1c2ccccc2nc(n1)I","CCn1c(ccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14228406" +"AZ14228313","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(cn4)c(ccc5)C)C","=",9.0686569215,"9.0686569215","","","","","","","","","","=",0.872957,"0.872957","Cc1cccc2c1cnc(n2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14228313" +"AZ14282358","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4n(c5c(n4)cccc5)C)C)C","=",9.054527283,"9.054527283","","","","=",7.9189213942292485,"7.9189213942292485","=",4.465132275674569,"4.465132275674569","=",11.3546,"11.3546","Cn1c2ccccc2nc1I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14282358" +"AZ14283432","n1(nc(c(c1C)-c2n[nH]c(c2)N3C[C@@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",8.999994277709961,"8.999994277709961","=",50.3503304378578,"50.3503304378578","","","","","","",">",39.75060202101196,">39.75060202101196","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@@H]1CN(CCN1C[At])c2cc(n[nH]2)I","","chiral","AZ14283432" +"AZ14238870","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(ncnc5)C","=",8.97914505,"8.97914505","","","","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(cncn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14238870" +"AZ14229207","[nH]1nc(cc1N2CCN(CC2)Cc3nnc4c(n3)cccc4C)-c5c(nccc5C)C","=",8.935239156,"8.935239156","","","","","","","","","",">",40.0241,">40.0241","Cc1cccc2c1nnc(n2)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229207" +"AZ14258798","F[C@H]1[C@@H](CCN(C1)Cc2nc3c(c(n2)C)cccc3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",8.8742256165,"8.8742256165","=",40.81979760183689,"40.81979760183689","=",9.973893338492253,"9.973893338492253","=",2.369549652133419,"2.369549652133419",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@H]2CCN(C[C@@H]2F)C[At]"," Flattened simple racemate","racemate","AZ14258798" +"AZ14302049","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n(c(nn5)C)C","=",8.8675365445,"8.8675365445","=",4.544685823224636,"4.544685823224636","=",0.48185180994961175,"0.48185180994961175","=",20.82877967324752,"20.82877967324752",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1nnc(n1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14302049" +"AZ14168801","[nH]1nc(cc1[C@@H]2CC(N(CC2)Cc3nc4c(cc3)cccc4)(C)C)-c5cnccc5","=",8.829313278198242,"8.829313278198242","","","","","","","","","","=",0.36515,"0.36515","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","CC1(C[C@H](CCN1C[At])c2cc(n[nH]2)I)C","Flattened simple racemate","racemate","AZ14168801" +"AZ14201561","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)cc(cc4)C)-c5cnccc5","=",8.825170516967774,"8.825170516967774","","","","","","","","","","=",2.04068,"2.04068","Cc1ccc2c(c1)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201561" +"AZ14240014","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cncnc5","=",8.8167762755,"8.8167762755","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","c1c(cncn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14240014" +"AZ14174856","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnccc5C#N","=",8.778948465983073,"8.778948465983073","","","","","","","","","","=",2.69485,"2.69485","c1ccc2c(c1)ccc(n2)I","c1cncc(c1C#N)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14174856" +"AZ14280953","FC(F)n1ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5","=",8.774337769,"8.774337769","=",34.21309872922777,"34.21309872922777","","","","","","","=",1.82966,"1.82966","Cc1c2ccccc2nc(n1)I","c1c(cn(n1)C(F)F)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14280953" +"AZ14284929","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n6c(nc5)CC(C6)(C)C","=",8.75312995887793,"8.75312995887793","=",13.349340398520727,"13.349340398520727","","","","","","","=",7.54829,"7.54829","Cc1c2ccccc2nc(n1)I","CC1(Cc2ncc(n2C1)I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14284929" +"AZ14175826","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)NC)cc(cc4)C)-c5cnccc5","=",8.715985616048177,"8.715985616048177","","","","","","","","","","=",0.664655,"0.664655","Cc1ccc2c(c1)c(nc(n2)I)NC","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175826" +"AZ14285361","n21ncc(c1N(CC2)C)-c3n[nH]c(c3)[C@H]4[C@@H](CN(CC4)Cc5nc6c(c(n5)C)cccc6)O","=",8.616168975830078,"8.616168975830078","=",5.239417910874475,"5.239417910874475","=",0.20508050422860513,"0.20508050422860513","=",59.08729410317871,"59.08729410317871",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","CN1CCn2c1c(cn2)I","c1c([nH]nc1I)[C@@H]2CCN(C[C@H]2O)C[At]","","chiral","AZ14285361" +"AZ14229128","[nH]1nc(cc1N2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5c(nccc5C)C","=",8.592007954666667,"8.592007954666667","","","","","","","","","",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1ccnc(c1I)C","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229128" +"AZ14281057","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)C5=CN=CN(C5=O)C","=",8.588111877,"8.588111877","=",14.01006237722919,"14.01006237722919","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cn1cncc(c1=O)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281057" +"AZ14290124","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)CCC(O5)(C)C)C)C","=",8.562725067138672,"8.562725067138672","=",5.5365407982487875,"5.5365407982487875","=",0.445096389090747375,"0.445096389090747375","=",34.36584135830230,"34.36584135830230",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)OC(CC2)(C)C","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14290124" +"AZ14258892","F[C@H]1[C@](CCN(C1)Cc2nc3c(c(n2)C)cccc3)(O)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",8.529468536,"8.529468536","=",14.967355755886222,"14.967355755886222","=",0.95670268323609415,"0.95670268323609415","=",26.82327356679924,"26.82327356679924",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@]2(CCN(C[C@@H]2F)C[At])O"," Flattened simple racemate","racemate","AZ14258892" +"AZ14223677","Fc2c1nc(nc(c1ccc2)C)CN3CCN(CC3)c4[nH]nc(c4)-c5c(nccc5)C","=",8.511318207,"8.511318207","","","","=",10.75668052663502,"10.75668052663502","=",2.095506970998741,"2.095506970998741",">",40.0241,">40.0241","Cc1c2cccc(c2nc(n1)I)F","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14223677" +"AZ14227927","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)CCCC4)-c5c(nccc5)C","=",8.476058960,"8.476058960","","","","","","","","","",">",40.0241,">40.0241","Cc1c2c(nc(n1)I)CCCC2","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14227927" +"AZ14228693","[nH]1nc(cc1C2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5cnccc5","=",8.430264790666667,"8.430264790666667","","","","","","","","","","=",6.43284,"6.43284","Cc1ccc2c(nc(nc2n1)I)C","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14228693" +"AZ14174299","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5)C","=",8.414405822753907,"8.414405822753907","","","","","","","","","",">",39.6179,">39.6179","Cc1c2ccccc2nc(n1)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14174299" +"AZ14238923","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(ncnc5)C","=",8.414035797,"8.414035797","","","","","","","","","",">",40.0241,">40.0241","Cc1c2cccnc2nc(n1)I","Cc1c(cncn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14238923" +"AZ14157975","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc4nc5c(cc4)cccc5N","=",8.398629715441132,"8.398629715441132","","","","=",16.6530251395544415,"16.6530251395544415","=",0.6655825641316968,"0.6655825641316968","=",2.07044,"2.07044","c1cc2ccc(nc2c(c1)N)I","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157975" +"AZ14304300","n1(nc(c(c1C)-c2n[nH]c(c2)[C@]63OC[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)[C@H]6O)C)C","=",8.3807735445,"8.3807735445","=",31.400204338555017,"31.400204338555017","=",1.9815276272591923,"1.9815276272591923","=",15.07483939586115,"15.07483939586115",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@]23CCN([C@@H]([C@H]2O)CO3)C[At]"," Flattened simple racemate","racemate","AZ14304300" +"AZ14281071","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C6CCN(CC6)C","=",8.377319336,"8.377319336","=",1.6962209406970636,"1.6962209406970636","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","CN1CCC(CC1)n2cc(cn2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281071" +"AZ14281144","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cnc(c(c5)C)N","=",8.375511169,"8.375511169","=",9.634809634809637,"9.634809634809637","","","","","","","=",9.59892,"9.59892","Cc1c2ccccc2nc(n1)I","Cc1cc(cnc1N)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281144" +"AZ14290240","n1(nc(c(c1OC)-c2n[nH]c(c2)[C@H]3[C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",8.35055923461914,"8.35055923461914","=",16.583191098426553,"16.583191098426553","=",0.73730591491147415,"0.73730591491147415","=",24.42585428849094,"24.42585428849094",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)OC)I","c1c([nH]nc1I)[C@@H]2CCN(C[C@H]2O)C[At]","","chiral","AZ14290240" +"AZ14157661","Clc5cc1c(nc(cc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",8.197487354278564,"8.197487354278564","","","","","","","","","","=",1.032829680063465,"1.032829680063465","c1cc(nc2c1cc(cc2)Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157661" +"AZ14158242","Fc5cc1c(nc(cc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",8.180994510650635,"8.180994510650635","","","","","","","","","","=",0.381321,"0.381321","c1cc(nc2c1cc(cc2)F)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158242" +"AZ14137537","Clc2c1nc(ccc1ccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",8.164234161420898,"8.164234161420898","","","","","","","","","","=",1.24753,"1.24753","c1cc2ccc(nc2c(c1)Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14137537" +"AZ14281139","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)C5=CC(=O)N(C(=C5)C)C","=",8.142677307,"8.142677307","=",7.547098895936105,"7.547098895936105","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1cc(cc(=O)n1C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281139" +"AZ14216034","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4ncccc4c(n5)C)C","=",7.982556894044354,"7.982556894044354","","","","","","","","","",">",40.02410000000002,">40.02410000000002","Cc1c2cccnc2nc(n1)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14216034" +"AZ14158241","Fc2c1nc(ccc1ccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",7.974759578704834,"7.974759578704834","","","","","","","","","","=",1.65399,"1.65399","c1cc2ccc(nc2c(c1)F)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158241" +"AZ14281021","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(cc(cc5)OC)C#N","=",7.971252441,"7.971252441","=",50.33738008166004,"50.33738008166004","","","","","","","=",1.51156,"1.51156","Cc1c2ccccc2nc(n1)I","COc1ccc(c(c1)C#N)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281021" +"AZ14281148","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)C5=CC(=O)N(C(=C5)C)CC","=",7.938491821,"7.938491821","=",10.784881533180855,"10.784881533180855","","","","","","","=",36.0131,"36.0131","Cc1c2ccccc2nc(n1)I","CCn1c(cc(cc1=O)I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281148" +"AZ14170349","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5c(nccc5)C","=",7.878360112508138,"7.878360112508138","","","","","","","","","","=",2.55185,"2.55185","c1ccc2c(c1)ccc(n2)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14170349" +"AZ14206456","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)C#N","=",7.836664199625976,"7.836664199625976","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)C#N","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206456" +"AZ14158507","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)cccc4)-c5cnccc5","=",7.663425922393799,"7.663425922393799","","","","=",16.3658979168372765,"16.3658979168372765","=",1.233325579780057,"1.233325579780057","=",1.16268,"1.16268","c1ccc2c(c1)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158507" +"AZ14201268","Clc2cnc1nc(ccc1c2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",7.609819412231445,"7.609819412231445","","","","","","","","","","=",2.35909,"2.35909","c1cc(nc2c1cc(cn2)Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201268" +"AZ14208597","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5c(nccc5)C","=",7.585111618090820,"7.585111618090820","","","","=",0.81615642300633025,"0.81615642300633025","=",25.65805333937412,"25.65805333937412",">",40.02410000000002,">40.02410000000002","Cc1c2cccnc2nc(n1)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14208597" +"AZ14167669","[nH]1nc(cc1[C@@H]2C[C@@H]3N([C@H](C2)CC3)Cc4nc5c(cc4)cccc5)-c6cnccc6","=",7.515566825866699,"7.515566825866699","","","","","","","","","","=",0.200385,"0.200385","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@@H]2C[C@H]3CC[C@@H](C2)N3C[At]","","chiral","AZ14167669" +"AZ14159585","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4O)-c5cnccc5","=",7.469853878021240,"7.469853878021240","","","","","","","","","","=",2.00991,"2.00991","c1cc2ccc(nc2c(c1)O)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14159585" +"AZ14208462","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)N)cccc4)-c5cnccc5","=",7.4688720703125,"7.4688720703125","","","","=",1.58116813185198695,"1.58116813185198695","=",17.70547097493147,"17.70547097493147","=",1.58312,"1.58312","c1ccc2c(c1)c(nc(n2)I)N","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14208462" +"AZ14212806","[nH]1nc(cc1C2CCN(CC2)Cc4nc3[nH]ccc3cc4)-c5c(nccc5)C","=",7.467683762577586,"7.467683762577586","","","","","","","","","","=",1.12596,"1.12596","c1cc(nc2c1cc[nH]2)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14212806" +"AZ14176066","Fc1c(cncc1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(cc4)cccc5","=",7.232429504394531,"7.232429504394531","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1cncc(c1F)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14176066" +"AZ14201494","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)cc(cc4)O)-c5cnccc5","=",7.185907363891602,"7.185907363891602","","","","","","","","","","=",3.53187,"3.53187","c1cc2c(cc1O)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201494" +"AZ14282664","FC(F)n1c(nc2c1cccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5c(n(nc5C)C)C","=",7.156745911,"7.156745911","","","","=",9.498817657158620,"9.498817657158620","=",1.067047161649532,"1.067047161649532","=",13.6722,"13.6722","c1ccc2c(c1)nc(n2C(F)F)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14282664" +"AZ14229132","[nH]1nc(cc1N2CCN(CC2)Cc4nc3nc(ccc3c(n4)C)C)-c5c(nccc5)C","=",7.139966329,"7.139966329","","","","","","","","","",">",40.0241,">40.0241","Cc1ccc2c(nc(nc2n1)I)C","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14229132" +"AZ14206188","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)C","=",7.121425628662109,"7.121425628662109","","","","","","","","","","=",28.009,"28.009","Cc1c2ccccc2nc(n1)I","Cc1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206188" +"AZ14281170","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cc(ncc5)O[C@H]6CN(CCC6)C","=",6.985206604,"6.985206604","=",2.362102362102362,"2.362102362102362","","","","","","","=",13.1956,"13.1956","Cc1c2ccccc2nc(n1)I","CN1CCC[C@H](C1)Oc2cc(ccn2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","chiral","AZ14281170" +"AZ14175335","Clc5cc1c(nc(cc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cn(nc4)C)cc5","=",6.933538436889648,"6.933538436889648","","","","","","","","","","=",1.37026,"1.37026","c1cc(nc2c1cc(cc2)Cl)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175335" +"AZ14206454","Clc1ncc(cc1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5","=",6.895978927797852,"6.895978927797852","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","c1cc(ncc1I)Cl","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206454" +"AZ14202938","Clc2cc1nc(ncc1cc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",6.885496139526367,"6.885496139526367","","","","","","","","","","=",1.41687,"1.41687","c1cc2cnc(nc2cc1Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14202938" +"AZ14223676","Fc2c1nc(nc(c1ccc2)C)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5","=",6.873970032,"6.873970032","","","","=",11.620944789522675,"11.620944789522675","=",1.945954038478160,"1.945954038478160",">",40.0241,">40.0241","Cc1c2cccc(c2nc(n1)I)F","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14223676" +"AZ14171141","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cnccc5","=",6.855400085449219,"6.855400085449219","","","","","","","","","","=",36.5416,"36.5416","Cc1c2ccccc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14171141" +"AZ14209790","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3cc4)-c5cnccc5C","=",6.829559326171875,"6.829559326171875","","","","","","","","","",">",40.0241,">40.0241","c1cc2ccc(nc2nc1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14209790" +"AZ14228309","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cn3)c(ccc4)C)-c5c(nccc5)C","=",6.8041152955,"6.8041152955","","","","","","","","","","=",18.109,"18.109","Cc1cccc2c1cnc(n2)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14228309" +"AZ14175332","Fc5cc1c(nc(cc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cn(nc4)C)cc5","=",6.747173309326172,"6.747173309326172","","","","","","","","","","=",2.29944,"2.29944","c1cc(nc2c1cc(cc2)F)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175332" +"AZ14175339","Fc2c1nc(ccc1ccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cn(nc5)C","=",6.747149149576823,"6.747149149576823","","","","","","","","","","=",6.69604,"6.69604","c1cc2ccc(nc2c(c1)F)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175339" +"AZ14281968","S(=O)(=O)(n1c(nc2c1cccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5c(n(nc5C)C)C)C","=",6.699493408,"6.699493408","","","","=",7.2404965535861755,"7.2404965535861755","=",1.863842980442286,"1.863842980442286","=",12.7824,"12.7824","CS(=O)(=O)n1c2ccccc2nc1I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281968" +"AZ14218370","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cn4)-c5c(nccc5)C","=",6.6827,"6.6827","","","","","","","","","","=",8.82034,"8.82034","c1cc2cnc(nc2nc1)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14218370" +"AZ14234387","s1c2c(cc1)N=C(NC2=O)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5C","=",6.5388259885,"6.5388259885","","","","","","","","","",">",40.0241,">40.0241","c1csc2c1nc([nH]c2=O)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14234387" +"AZ14206080","Clc1cncc(c1)-c2n[nH]c(c2)N3CCN(CC3)Cc4nc5c(c(n4)C)cccc5","=",6.523830413818359,"6.523830413818359","","","","","","","","","","=",5.19582,"5.19582","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)Cl","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206080" +"AZ14216504","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4[nH]ccc4cc5)C","=",6.511996205670258,"6.511996205670258","","","","","","","","","","=",5.59548710131656,"5.59548710131656","c1cc(nc2c1cc[nH]2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14216504" +"AZ14202326","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)cc(cc4)N)-c5cnccc5","=",6.511774063110352,"6.511774063110352","","","","","","","","","","","","","c1cc2c(cc1N)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14202326" +"AZ13512203","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnccc5","=",6.448226742844043,"6.448226742844043","","","","=",22.73896613519255,"22.73896613519255","=",0.5317806062737878,"0.5317806062737878","=",2.618059165393326,"2.618059165393326","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512203" +"AZ14293953","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5n6c(nc5)C(=O)N(CC6)C","=",6.435146331787109,"6.435146331787109","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","CN1CCn2c(cnc2C1=O)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14293953" +"AZ14161480","[nH]1nc(cc1C2CCN(CC2)Cc4nc3n(c(ccc3)C)c4)-c5cnccc5","=",6.357804775238037,"6.357804775238037","","","","","","","","","","=",6.99562,"6.99562","Cc1cccc2n1cc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14161480" +"AZ14260316","n1(nc(c(c1C)-c2n[nH]c(c2)[C@H]3[C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C)C","=",6.3275375365,"6.3275375365","=",11.431468805457603,"11.431468805457603","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@@H]2CCN(C[C@H]2O)C[At]","","chiral","AZ14260316" +"AZ14158506","Clc5cn1c(nc(c1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",6.325174331665039,"6.325174331665039","","","","","","","","","","=",0.55874,"0.55874","c1cc2nc(cn2cc1Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158506" +"AZ14215275","[nH]1nc(cc1N2CCN(CC2)Cc4nc3[nH]ccc3cc4)-c5cnccc5C","=",6.30267124377643,"6.30267124377643","","","","","","","","","","=",7.2222,"7.2222","c1cc(nc2c1cc[nH]2)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14215275" +"AZ14235495","s1c2c(cc1)C(=O)NC(=N2)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5C","=",6.2571372985,"6.2571372985","","","","","","","","","",">",40.0241,">40.0241","c1csc2c1c(=O)[nH]c(n2)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14235495" +"AZ14174675","[nH]1nc(cc1C2CCN(CC2)CC4=Nc3c(cc(cc3)C)C(=O)N4)-c5cnccc5","=",6.234945297241211,"6.234945297241211","","","","","","","","","","=",6.23351,"6.23351","Cc1ccc2c(c1)c(=O)[nH]c(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14174675" +"AZ14216644","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc5nc4ncccc4cn5","=",6.2272,"6.2272","","","","","","","","","","=",19.13174843029251,"19.13174843029251","c1cc2cnc(nc2nc1)I","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","mixed","AZ14216644" +"AZ14175681","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(cn4)cccc5)C","=",6.223762512207031,"6.223762512207031","","","","","","","","","","=",12.1237,"12.1237","c1ccc2c(c1)cnc(n2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175681" +"AZ14278179","n1(nc(c(c1C)-c2n[nH]c(c2)N3C[C@H](N([C@H](C3)C)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",6.177070618,"6.177070618","=",37.152082710169275,"37.152082710169275","=",10.463849495669660,"10.463849495669660","=",2.488913490689394,"2.488913490689394","=",11.76092198864445,"11.76092198864445","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@@H]1CN(C[C@@H](N1C[At])C)c2cc(n[nH]2)I","Molecule is meso or contains pseudo centres","meso","AZ14278179" +"AZ14206453","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(n4)C)-c5cnccc5","=",6.146877288818359,"6.146877288818359","","","","","","","","","",">",40.02410000000002,">40.02410000000002","Cc1c2cccnc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206453" +"AZ14157991","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(cc4)cccc5)C","=",6.103381156921387,"6.103381156921387","","","","","","","","","","=",2.86085,"2.86085","c1ccc2c(c1)ccc(n2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157991" +"AZ14201135","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cc3)cccc4N)-c5cnccc5","=",6.095876693725586,"6.095876693725586","","","","","","","","","","","","","c1cc2ccc(nc2c(c1)N)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201135" +"AZ14277868","n1(ncc(c1C)-c2n[nH]c(c2)[C@H]3[C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)O)C","=",5.982200623,"5.982200623","=",10.711260485832172,"10.711260485832172","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(cnn1C)I","c1c([nH]nc1I)[C@@H]2CCN(C[C@H]2O)C[At]","","chiral","AZ14277868" +"AZ14216298","[nH]1nc(cc1N2CCN(CC2)Cc4nc3nccc(c3cc4)C)-c5cnccc5","=",5.790962072812754,"5.790962072812754","","","","","","","","","","=",30.66860267660517,"30.66860267660517","Cc1ccnc2c1ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14216298" +"AZ14216354","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3c(c4)C)-c5cnccc5","=",5.784245624513559,"5.784245624513559","","","","","","","","","","=",29.07035868525493,"29.07035868525493","Cc1cc(nc2c1cccn2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14216354" +"AZ14277609","n1(nc(c(c1C)-c2[nH]nc(c2)N3[C@@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",5.7314987185,"5.7314987185","=",38.97342523951966,"38.97342523951966","","","","","","","=",32.72105444282015,"32.72105444282015","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@@H]1CN(CCN1c2cc([nH]n2)I)C[At]","","chiral","AZ14277609" +"AZ14218419","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3cn4)-c5cnccc5C","=",5.7256,"5.7256","","","","","","","","","",">",40.0241,">40.0241","c1cc2cnc(nc2nc1)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14218419" +"AZ14159203","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cncnc5","=",5.681197484334310,"5.681197484334310","","","","","","","","","","=",1.265441118740813,"1.265441118740813","c1ccc2c(c1)ccc(n2)I","c1c(cncn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14159203" +"AZ14230540","n1(nc(c(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C","=",5.6395378115,"5.6395378115","","","","","","","","","","=",12.1827,"12.1827","Cc1c2ccccc2nc(n1)I","Cn1cc(c(n1)OC)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14230540" +"AZ14201141","[nH]1nc(cc1C2CCN(CC2)Cc4nc3c(cncc3)cc4)-c5cnccc5","=",5.623628616333008,"5.623628616333008","","","","","","","","","","=",4.4581,"4.4581","c1cc(nc2c1cncc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201141" +"AZ14284533","n1(nc(c(c1C)-c2n[nH]c(c2)N3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)C)C)C","=",5.593404769717774,"5.593404769717774","=",41.79926691179307,"41.79926691179307","=",8.004734217127021,"8.004734217127021","=",4.237275036414088,"4.237275036414088","=",39.1264,"39.1264","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@H]1CN(CCN1c2cc(n[nH]2)I)C[At]","","chiral","AZ14284533" +"AZ14160561","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3C)cccc4)-c5cnccc5","=",5.465665817260742,"5.465665817260742","","","","","","","","","","=",3.627226105304162,"3.627226105304162","Cc1c(nc2n1cccc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160561" +"AZ14175952","Fc1ncccc1-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5c(cc4)cccc5","=",5.458356857299804,"5.458356857299804","","","","","","","","","","=",1.72379,"1.72379","c1ccc2c(c1)ccc(n2)I","c1cc(c(nc1)F)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175952" +"AZ14207938","[nH]1nc(cc1C2CCN(CC2)Cc3nnc4c(n3)cccc4)-c5cnccc5","=",5.417144775390625,"5.417144775390625","","","","=",30.50148330303200,"30.50148330303200","=",0.8880424199376754,"0.8880424199376754","=",16.7032,"16.7032","c1ccc2c(c1)nc(nn2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207938" +"AZ14200876","n1(ncc(c1)-c2n[nH]c(c2)N3CCN(CC3)Cc4nc5c(c(n4)C)cccc5)C","=",5.368917465209961,"5.368917465209961","","","","","","","","","",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cn1cc(cn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14200876" +"AZ14228993","Fc2c1nc(nc(c1ccc2)C)CN3CCN(CC3)c4[nH]nc(c4)-c5cn(nc5)C","=",5.361028035666667,"5.361028035666667","","","","=",4.6883525902439073,"4.6883525902439073","=",4.946412311729626,"4.946412311729626",">",40.0241,">40.0241","Cc1c2cccc(c2nc(n1)I)F","Cn1cc(cn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14228993" +"AZ14218688","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cc4)-c5c(nccc5C)C","=",5.3293838505,"5.3293838505","","","","","","","","","","=",20.30943009978185,"20.30943009978185","c1cc2ccc(nc2nc1)I","Cc1ccnc(c1I)C","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14218688" +"AZ14205202","[nH]1nc(cc1C2CCN(CC2)Cc3ncc4c(c3)cccc4)-c5cnccc5","=",5.327068328857422,"5.327068328857422","","","","","","","","","","=",0.864272,"0.864272","c1ccc2cnc(cc2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14205202" +"AZ14235075","s5c1c(nc(nc1C#N)CN2CCN(CC2)c3[nH]nc(c3)-c4cnccc4C)cc5","=",5.325263977,"5.325263977","","","","","","","","","",">",40.0241,">40.0241","c1csc2c1nc(nc2C#N)I","Cc1ccncc1I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14235075" +"AZ14175603","[nH]1nc(cc1C2CCN(CC2)Cc3nc5c(c(n3)OC4COC4)cc(cc5)C)-c6cnccc6","=",5.291419982910156,"5.291419982910156","","","","","","","","","","=",0.569509,"0.569509","Cc1ccc2c(c1)c(nc(n2)I)OC3COC3","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175603" +"AZ14209793","[nH]1nc(cc1C2CCN(CC2)Cc4nc3[nH]ccc3cc4)-c5cnccc5","=",5.2318115234375,"5.2318115234375","","","","","","","","","","=",0.749209,"0.749209","c1cc(nc2c1cc[nH]2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209793" +"AZ14249667","[nH]1nc(cc1[C@H]2[C@@H]3[C@H]2CN(C3)Cc4nc5c(c(n4)C)cccc5)-c6cnccc6","=",5.2315292355,"5.2315292355","=",32.57014590347924,"32.57014590347924","","","","","","","=",3.13713,"3.13713","Cc1c2ccccc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@@H]2[C@H]3[C@@H]2CN(C3)C[At]","Molecule is meso or contains pseudo centres, Removed 1 And centre","mixed","AZ14249667" +"AZ14169993","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5nccnc5","=",5.177120844523112,"5.177120844523112","","","","","","","","","","=",1.88736,"1.88736","c1ccc2c(c1)ccc(n2)I","c1cnc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14169993" +"AZ14201002","n1(ncc(c1)-c2n[nH]c(c2)N3CCN(CC3)Cc4nc5c(cc4)cccc5N)C","=",5.117864608764648,"5.117864608764648","","","","","","","","","","=",21.4477,"21.4477","c1cc2ccc(nc2c(c1)N)I","Cn1cc(cn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201002" +"AZ14157658","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cc(cc4)C)-c5cnccc5","=",5.093151569483154,"5.093151569483154","","","","","","","","","","=",1.946979181424393,"1.946979181424393","Cc1ccc2nc(cn2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157658" +"AZ14175682","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4n(c(ccc4)C)c5)C","=",4.999183654785156,"4.999183654785156","=",2.2921244426620775,"2.2921244426620775","","","","","","",">",39.6181,">39.6181","Cc1cccc2n1cc(n2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175682" +"AZ13512323","[nH]1nc(cc1C2CCN(CC2)Cc3n(c4c(n3)cccc4)C)-c5cnccc5","=",4.992736450039062,"4.992736450039062","","","","=",13.7351694001702395,"13.7351694001702395","=",1.351982131704045,"1.351982131704045","=",9.911722630299942,"9.911722630299942","Cn1c2ccccc2nc1I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512323" +"AZ14158244","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cc4)-c5cnccc5","=",4.834830602010091,"4.834830602010091","","","","=",3.685897183432197,"3.685897183432197","=",7.240108847613194,"7.240108847613194","=",2.696700026031816,"2.696700026031816","c1cc2ccc(nc2nc1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158244" +"AZ14207097","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cn3)c(ccc4)O)-c5cnccc5","=",4.802440643310547,"4.802440643310547","","","","=",0.69849408809613225,"0.69849408809613225","=",12.43439967748609,"12.43439967748609","=",21.4152,"21.4152","c1cc2c(cnc(n2)I)c(c1)O","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207097" +"AZ14304987","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@]63OC[C@H](N(CC3)Cc4nc5c(c(n4)C)cccc5)[C@@H]6O)C)C","=",4.785869598,"4.785869598","=",30.034534159190432,"30.034534159190432","=",1.7745151140018672,"1.7745151140018672","=",13.25260795201994,"13.25260795201994",">",40.0241,">40.0241","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)[C@@]23CCN([C@@H]([C@@H]2O)CO3)C[At]","","chiral","AZ14304987" +"AZ14175694","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5n(c4C)cccc5)C","=",4.687946319580078,"4.687946319580078","=",1.6616653734260802,"1.6616653734260802","","","","","","","=",36.758,"36.758","Cc1c(nc2n1cccc2)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175694" +"AZ14281407","n1(nc(c(c1C)-c2n[nH]c(c2)C3CCN(CC3)Cc4[nH]c5c(n4)cccc5)C)C","=",4.687690735,"4.687690735","","","","","","","","","","=",26.4851,"26.4851","c1ccc2c(c1)[nH]c(n2)I","Cc1c(c(n(n1)C)C)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14281407" +"AZ14260255","n1(nc(c(c1C)-c2n[nH]c(c2)[C@@H]3[C@H](CN(CC3)Cc4nc5c(c(n4)C)cccc5)OC)C)C","=",4.631366730,"4.631366730","=",36.502865571442854,"36.502865571442854","","","","","","","=",38.3584,"38.3584","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","CO[C@H]1CN(CC[C@@H]1c2cc(n[nH]2)I)C[At]"," Flattened simple racemate","racemate","AZ14260255" +"AZ14169081","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N)-c5cnccc5","=",4.495185852050781,"4.495185852050781","","","","","","","","","","=",5.87431,"5.87431","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@H](C2)CC(=O)N)C[At]","Flattened simple racemate","racemate","AZ14169081" +"AZ13514302","s1c(nc2c1cccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",4.245292020971680,"4.245292020971680","","","","","","","","","","","","","c1ccc2c(c1)nc(s2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13514302" +"AZ14209791","[nH]1nc(cc1C2CCN(CC2)Cc4nc3ncccc3cc4)-c5c(nccc5)C","=",4.235031127703125,"4.235031127703125","","","","","","","","","","=",4.54592483958985,"4.54592483958985","c1cc2ccc(nc2nc1)I","Cc1c(cccn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","mixed","AZ14209791" +"AZ14158243","Clc5c1n(cc(n1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc(c5)C","=",4.226886749267578,"4.226886749267578","","","","","","","","","","=",0.861469,"0.861469","Cc1cc(c2nc(cn2c1)I)Cl","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158243" +"AZ14206828","Clc5c1c(nc(nc1)CN2CCN(CC2)c3[nH]nc(c3)-c4cnccc4)ccc5","=",4.172843933105469,"4.172843933105469","","","","","","","","","","=",37.5831,"37.5831","c1cc2c(cnc(n2)I)c(c1)Cl","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206828" +"AZ14209788","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3cc4)-c5c(nccc5)C","=",3.958419799804688,"3.958419799804688","","","","","","","","","","","","","c1cc2ccc(nc2nc1)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14209788" +"AZ14206275","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5cncc(c5)C#N","=",3.872264862060547,"3.872264862060547","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","c1c(cncc1I)C#N","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14206275" +"AZ13516905","[nH]1nc(cc1C2CCN(CC2)Cc3ccc(cc3)-c4ccncc4)-c5cnccc5","=",3.871793722094726,"3.871793722094726","","","","","","","","","","","","","c1cc(ccc1c2ccncc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516905" +"AZ14207123","[nH]1nc(cc1C2CCN(CC2)Cc4nc3c(nccc3)cc4)-c5cnccc5","=",3.869792938232422,"3.869792938232422","","","","=",25.899727789944253,"25.899727789944253","=",1.231069078614118,"1.231069078614118","=",7.530765207825829,"7.530765207825829","c1cc2c(ccc(n2)I)nc1","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207123" +"AZ14208463","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(c(n3)N)cccc4)-c5cnccc5","=",3.866157531738281,"3.866157531738281","","","","","","","","","","","","","c1ccc2c(c1)c(nc(n2)I)N","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14208463" +"AZ13512440","[nH]1nc(cc1C2CCN(CC2)Cc3ccc(cc3)-n4cncc4)-c5cnccc5","=",3.817201623779297,"3.817201623779297","","","","","","","","","","","","","c1cc(ccc1n2ccnc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512440" +"AZ14207260","[nH]1nc(cc1C2CCN(CC2)Cc4nc3cnccc3cc4)-c5cnccc5","=",3.624485015869141,"3.624485015869141","","","","=",17.0758620379611215,"17.0758620379611215","=",2.311335016488987,"2.311335016488987","=",6.17194109351061,"6.17194109351061","c1cc(nc2c1ccnc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207260" +"AZ14216231","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncc(cc3cc4)C)-c5cnccc5","=",3.616748357522042,"3.616748357522042","","","","","","","","","","","","","Cc1cc2ccc(nc2nc1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14216231" +"AZ14157656","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cccc4C)-c5cnccc5","=",3.597927093632161,"3.597927093632161","","","","","","","","","","=",4.00817573604252,"4.00817573604252","Cc1cccn2c1nc(c2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157656" +"AZ13512175","Brc1cnc(cc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4","=",3.570519401367188,"3.570519401367188","","","","","","","","","","=",1.43266,"1.43266","c1cc(ncc1Br)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512175" +"AZ14157283","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnc(cc5)OC","=",3.513341903851562,"3.513341903851562","","","","","","","","","","=",1.21057,"1.21057","c1ccc2c(c1)ccc(n2)I","COc1ccc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157283" +"AZ13512301","[nH]1nc(cc1C2CCN(CC2)Cc3cc(cc(c3)OC)OC)-c4cnccc4","=",3.453762,"3.453762","","","","","","","","","","","","","COc1cc(cc(c1)I)OC","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512301" +"AZ14158046","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4OC)-c5cnccc5","=",3.2960205078125,"3.2960205078125","","","","","","","","","","=",0.803724,"0.803724","COc1cccc2c1nc(cc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158046" +"AZ14170443","Clc5cn1c(nc(c1)CN2CCN(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",3.249481201171875,"3.249481201171875","","","","","","","","","","","","","c1cc2nc(cn2cc1Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14170443" +"AZ14171147","Fc2c1nc(ccc1ccc2)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5","=",3.121559143066406,"3.121559143066406","","","","","","","","","","","","","c1cc2ccc(nc2c(c1)F)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14171147" +"AZ14170442","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cn3)cccc4)-c5cnccc5","=",3.070304870605469,"3.070304870605469","","","","","","","","","",">",39.6181,">39.6181","c1ccc2c(c1)cnc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14170442" +"AZ14216232","[nH]1nc(cc1N2CCN(CC2)Cc4nc3nc(ccc3cc4)C)-c5cnccc5","=",3.047785298542969,"3.047785298542969","","","","","","","","","","","","","Cc1ccc2ccc(nc2n1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14216232" +"AZ14168464","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)NC)-c5cnccc5","=",3.015617370605469,"3.015617370605469","","","","","","","","","","=",3.69304,"3.69304","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","CNC(=O)C[C@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Flattened simple racemate","racemate","AZ14168464" +"AZ14215276","[nH]1nc(cc1N2CCN(CC2)Cc4nc3[nH]ccc3cc4)-c5c(nccc5)C","=",3.011657715,"3.011657715","","","","","","","","","","","","","c1cc(nc2c1cc[nH]2)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14215276" +"AZ13512173","[nH]1nc(cc1C2CCN(CC2)Cc3n(c4c(c3)cccc4)C)-c5cnccc5","=",2.963563905181885,"2.963563905181885","","","","","","","","","","=",1.15686,"1.15686","Cn1c2ccccc2cc1I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512173" +"AZ14137525","Clc1c5c(ncc1CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cccc5","=",2.911209106445312,"2.911209106445312","","","","","","","","","","=",2.943246955133055,"2.943246955133055","c1ccc2c(c1)c(c(cn2)I)Cl","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14137525" +"AZ14160440","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cc(cc4)OC)-c5cnccc5","=",2.905265808105469,"2.905265808105469","","","","","","","","","","=",3.41628,"3.41628","COc1ccc2nc(cn2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160440" +"AZ14218424","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3cn4)-c5c(nccc5)C","=",2.850837708,"2.850837708","","","","","","","","","","","","","c1cc2cnc(nc2nc1)I","Cc1c(cccn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14218424" +"AZ14170351","[nH]1nc(cc1N2CCN(CC2)Cc4nc3n(c(ccc3)C)c4)-c5cnccc5","=",2.843917846679688,"2.843917846679688","","","","","","","","","",">",39.6181,">39.6181","Cc1cccc2n1cc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14170351" +"AZ14151897","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnc(cc5)C","=",2.779317856072266,"2.779317856072266","","","","","","","","","","=",2.01712,"2.01712","c1ccc2c(c1)ccc(n2)I","Cc1ccc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14151897" +"AZ14202966","Clc2cc1nc(ncc1cc2)CN3CCN(CC3)c4[nH]nc(c4)-c5cnccc5","=",2.761972427368164,"2.761972427368164","","","","","","","","","","","","","c1cc2cnc(nc2cc1Cl)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14202966" +"AZ13512326","S(C)c1nc(ccc1C#N)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4","=",2.706095695482422,"2.706095695482422","","","","","","","","","","=",2.18013,"2.18013","CSc1c(ccc(n1)I)C#N","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512326" +"AZ14175334","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc5nc4ncccc4cc5)C","=",2.659044265747070,"2.659044265747070","","","","","","","","","","=",21.6565,"21.6565","c1cc2ccc(nc2nc1)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175334" +"AZ14135397","[nH]1nc(cc1N2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnccc5","=",2.627401352097656,"2.627401352097656","","","","=",23.810998438981233,"23.810998438981233","=",0.7186837560651688,"0.7186837560651688","=",13.7402,"13.7402","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14135397" +"AZ14157657","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)ccc(c4)C)-c5cnccc5","=",2.515529632783203,"2.515529632783203","","","","","","","","","","=",1.02403,"1.02403","Cc1ccn2cc(nc2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157657" +"AZ14176644","[nH]1nc(cc1N2C[C@@H](N(CC2)Cc3nc4c(c(n3)C)cccc4)C(=O)NC5COC5)-c6cnccc6","=",2.456977844238281,"2.456977844238281","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN([C@H](C2)C(=O)NC3COC3)C[At]"," Flattened simple racemate","racemate","AZ14176644" +"AZ14137005","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cccc4)-c5cnccc5","=",2.436956405826172,"2.436956405826172","","","","","","","","","","=",3.46902,"3.46902","c1ccn2cc(nc2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14137005" +"AZ14174019","[nH]1nc(cc1[C@@H]2CC5(N(CC2)Cc3nc4c(cc3)cccc4)CC5)-c6cnccc6","=",2.41082763671875,"2.41082763671875","","","","","","","","","","=",2.51088,"2.51088","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN(C3(C2)CC3)C[At]"," Flattened simple racemate","racemate","AZ14174019" +"AZ14172807","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)C(=O)N)-c5cnccc5","=",2.398849487304688,"2.398849487304688","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@@H](C2)C(=O)N)C[At]"," Flattened simple racemate","racemate","AZ14172807" +"AZ13512176","[nH]1nc(cc1C2CCN(CC2)Cc3nc(ccc3)OC)-c4cnccc4","=",2.367115,"2.367115","","","","","","","","","","=",3.55708,"3.55708","COc1cccc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512176" +"AZ14137555","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)COC)-c5cnccc5","=",2.356014251708984,"2.356014251708984","","","","","","","","","","=",1.40752,"1.40752","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","COC[C@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Flattened simple racemate","racemate","AZ14137555" +"AZ13516903","[nH]1nc(cc1C2CCN(CC2)Cc3c(cc(cc3)N(C)C)OC)-c4cnccc4","=",2.204029083251953,"2.204029083251953","","","","","","","","","","=",0.97485,"0.97485","CN(C)c1ccc(c(c1)OC)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516903" +"AZ13512195","n1(nccc1)-c2ccc(cc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",2.113367,"2.113367","","","","","","","","","","","","","c1cnn(c1)c2ccc(cc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512195" +"AZ14171143","[nH]1nc(cc1N2CCN(CC2)Cc3nc4n(c3)cc(cc4)C)-c5cnccc5","=",2.102725982666016,"2.102725982666016","","","","","","","","","","","","","Cc1ccc2nc(cn2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14171143" +"AZ14249787","[nH]1nc(cc1[C@H]2[C@@H]3[C@H]2CN(C3)Cc5nc4nc(ccc4c(n5)C)C)-c6cnccc6","=",2.055326462,"2.055326462","","","","","","","","","","","","","Cc1ccc2c(nc(nc2n1)I)C","c1cc(cnc1)I","c1c([nH]nc1I)[C@@H]2[C@H]3[C@@H]2CN(C3)C[At]","Molecule is meso or contains pseudo centres, Removed 1 And centre","mixed","AZ14249787" +"AZ14201001","n1(ncc(c1)-c2n[nH]c(c2)N3CCN(CC3)Cc4nc5c(cc4)cccc5O)C","=",2.040626525878906,"2.040626525878906","","","","","","","","","","","","","c1cc2ccc(nc2c(c1)O)I","Cn1cc(cn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14201001" +"AZ14159239","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc4cnc5c(c4N)cccc5","=",2.037677764892578,"2.037677764892578","","","","","","","","","","=",0.737112,"0.737112","c1ccc2c(c1)c(c(cn2)I)N","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14159239" +"AZ14158047","[nH]1nc(cc1C2CCN(CC2)Cc4nc3c(cc(cc3)OCC)cc4)-c5cnccc5","=",1.917163848876953,"1.917163848876953","","","","","","","","","","","","","CCOc1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158047" +"AZ14175294","n1(ncc(c1)-c2n[nH]c(c2)C3CCN(CC3)Cc4nc5n(c4)cccc5)C","=",1.890598297119141,"1.890598297119141","","","","","","","","","",">",39.6179,">39.6179","c1ccn2cc(nc2c1)I","Cn1cc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175294" +"AZ13512313","[nH]1nc(cc1C2CCN(CC2)Cc3cc4c(cc3)OCCO4)-c5cnccc5","=",1.8049698,"1.8049698","","","","","","","","","","","","","c1cc2c(cc1I)OCCO2","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512313" +"AZ14215264","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)CC5=NC(=O)c4c(nccc4)N5","=",1.791833033068606,"1.791833033068606","","","","","","","","","","","","","c1cc2c([nH]c(nc2=O)I)nc1","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","mixed","AZ14215264" +"AZ14169992","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnncc5","=",1.721584320068359,"1.721584320068359","","","","","","","","","","=",5.93984,"5.93984","c1ccc2c(c1)ccc(n2)I","c1cnncc1I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14169992" +"AZ14202192","Fc5cn1c(nc(c1)CN2CCN(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",1.713966369628906,"1.713966369628906","","","","","","","","","","","","","c1cc2nc(cn2cc1F)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14202192" +"AZ14216328","[nH]1nc(cc1N2CCN(CC2)Cc4nc3ncccc3cc4C)-c5cnccc5","=",1.701561023228852,"1.701561023228852","","","","","","","","","","=",9.49136,"9.49136","Cc1cc2cccnc2nc1I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","mixed","AZ14216328" +"AZ13512316","[nH]1nc(cc1C2CCN(CC2)Cc3c(c(c(cc3)OC)C)OC)-c4cnccc4","=",1.626205444514648,"1.626205444514648","","","","","","","","","","=",2.05256,"2.05256","Cc1c(ccc(c1OC)I)OC","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512316" +"AZ14207984","[nH]1nc(cc1N2CCN(CC2)Cc3nnc4c(n3)cccc4)-c5cnccc5","=",1.590690612792969,"1.590690612792969","","","","","","","","","","","","","c1ccc2c(c1)nc(nn2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14207984" +"AZ14202929","Clc2cc1nc(ncc1cc2)CN3CCN(CC3)c4[nH]nc(c4)-c5cn(nc5)C","=",1.564468383789062,"1.564468383789062","","","","","","","","","","","","","c1cc2cnc(nc2cc1Cl)I","Cn1cc(cn1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14202929" +"AZ14171867","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)NC5COC5)-c6cnccc6","=",1.55560302734375,"1.55560302734375","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@H](C2)CC(=O)NC3COC3)C[At]"," Flattened simple racemate","racemate","AZ14171867" +"AZ13512333","[nH]1nc(cc1C2CCN(CC2)Cc4c3ncccc3ccc4)-c5cnccc5","=",1.331836702294922,"1.331836702294922","","","","","","","","","","","","","c1cc2cccnc2c(c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512333" +"AZ14157660","[nH]1nc(cc1C2CCN(CC2)Cc3n4c(nc3C)cccc4)-c5cnccc5","=",1.318958282470703,"1.318958282470703","","","","","","","","","","","","","Cc1c(n2ccccc2n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157660" +"AZ14168802","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N(C)C)-c5cnccc5","=",1.302841186523438,"1.302841186523438","","","","","","","","","","=",1.51082,"1.51082","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","CN(C)C(=O)C[C@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Flattened simple racemate","racemate","AZ14168802" +"AZ13516900","Fc5cc1c([nH]cc1CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",1.2942657,"1.2942657","","","","","","","","","","","","","c1cc2c(cc1F)c(c[nH]2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516900" +"AZ14157265","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)CCc4c(ccc(c4)C(=O)N)OC","=",1.163505554416992,"1.163505554416992","","","","","","","","","","=",27.595,"27.595","COc1ccc(cc1CI)C(=O)N","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157265" +"AZ14172293","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)NC5COC5)-c6cnccc6","=",1.144695281982422,"1.144695281982422","","","","","","","","","","=",1.21372,"1.21372","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@@H](C2)CC(=O)NC3COC3)C[At]"," Flattened simple racemate","racemate","AZ14172293" +"AZ14157349","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5ncc(cc5)OC","=",1.143157958984375,"1.143157958984375","","","","","","","","","","=",1.40206,"1.40206","c1ccc2c(c1)ccc(n2)I","COc1ccc(nc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157349" +"AZ13512315","[nH]1nc(cc1C2CCN(CC2)Cc3c(cccc3OC)OC)-c4cnccc4","=",1.0680752,"1.0680752","","","","","","","","","","","","","COc1cccc(c1I)OC","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512315" +"AZ13512164","[nH]1nc(cc1C2CCN(CC2)Cc3nc(ccc3)C)-c4cnccc4","=",1.052270900317383,"1.052270900317383","","","","","","","","","","=",16.3597,"16.3597","Cc1cccc(n1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512164" +"AZ14157662","[nH]1nc(cc1C2CCN(CC2)Cc4nc3c(cc(cc3)NC(=O)C)cc4)-c5cnccc5","=",0.9336814880371094,"0.9336814880371094","","","","","","","","","","=",9.50067,"9.50067","CC(=O)Nc1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157662" +"AZ14158505","[nH]1nc(cc1C2CCN(CC2)Cc3n4c(cn3)cccc4)-c5cnccc5","=",0.9283180236816406,"0.9283180236816406","","","","","","","","","","","","","c1ccn2c(c1)cnc2I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158505" +"AZ13512302","[nH]1nc(cc1C2CCN(CC2)Cc3cc(ccc3)C)-c4cnccc4","=",0.88674355,"0.88674355","","","","","","","","","","","","","Cc1cccc(c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512302" +"AZ13512250","[nH]1nc(cc1C2CCN(CC2)Cc3ccc(cc3)-c4cncnc4)-c5cnccc5","=",0.8830967,"0.8830967","","","","","","","","","","","","","c1cc(ccc1c2cncnc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512250" +"AZ14158740","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc5nc4n(c(ccc4)N)c5","=",0.7703132629394531,"0.7703132629394531","","","","","","","","","",">",39.61788,">39.61788","c1cc(n2cc(nc2c1)I)N","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158740" +"AZ13516901","[nH]1nc(cc1C2CCN(CC2)Cc3cc4c(cc3)OCC4)-c5cnccc5","=",0.7450447082519531,"0.7450447082519531","","","","","","","","","","","","","c1cc2c(cc1I)CCO2","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516901" +"AZ14160560","[nH]1nc(cc1C2CCN(CC2)Cc3ncn4c3cccc4)-c5cnccc5","=",0.7362899780273438,"0.7362899780273438","","","","","","","","","","=",9.02342,"9.02342","c1ccn2cnc(c2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160560" +"AZ14158794","n21nnc(c1cccc2)CN3CCC(CC3)c4[nH]nc(c4)-c5cnccc5","=",0.6818122863769531,"0.6818122863769531","","","","","","","","","","","","","c1ccn2c(c1)c(nn2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158794" +"AZ14184340","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(c(n3)C)cccc4)-c5c(nccc5C6COC6)C","=",0.6794700622558594,"0.6794700622558594","","","","","","","","","","","","","Cc1c2ccccc2nc(n1)I","Cc1c(c(ccn1)C2COC2)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14184340" +"AZ13512330","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(nc3)cccc4)-c5cnccc5","=",0.6473274230957031,"0.6473274230957031","","","","","","","","","",">",13.98876150669998,">13.98876150669998","c1ccc2c(c1)ncc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512330" +"AZ14169092","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N)-c5cnccc5","=",0.6156234741210938,"0.6156234741210938","","","","","","","","","","=",2.12814,"2.12814","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@@H](C2)CC(=O)N)C[At]","Flattened simple racemate","racemate","AZ14169092" +"AZ13516902","FC(F)(F)c1nn(c(c1CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)Cl)C","=",0.5680198669433594,"0.5680198669433594","","","","","","","","","","","","","Cn1c(c(c(n1)C(F)(F)F)I)Cl","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516902" +"AZ13512201","[nH]1nc(cc1C2CCN(CC2)Cc3[nH]ccn3)-c4cnccc4","=",0.5418682,"0.5418682","","","","","","","","","","","","","c1cnc([nH]1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512201" +"AZ14160080","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5nnccc5","=",0.5313072204589844,"0.5313072204589844","","","","","","","","","","=",1.40573,"1.40573","c1ccc2c(c1)ccc(n2)I","c1cc(nnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160080" +"AZ14145325","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnc(cc5)COC","=",0.4964637756347656,"0.4964637756347656","","","","","","","","","","=",1.72079,"1.72079","c1ccc2c(c1)ccc(n2)I","COCc1ccc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14145325" +"AZ14165654","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc4ncc(cc4)C(=O)N","=",0.4556732177734375,"0.4556732177734375","","","","","","","","","",">",39.61788,">39.61788","c1cc(ncc1C(=O)N)I","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14165654" +"AZ14171142","[nH]1nc(cc1N2CCN(CC2)Cc3nc4n(c3C)cccc4)-c5cnccc5","=",0.4069099426269531,"0.4069099426269531","","","","","","","","","","","","","Cc1c(nc2n1cccc2)I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14171142" +"AZ14158048","[nH]1nc(cc1C2CCN(CC2)Cc3nc(n4c3cccc4)C)-c5cnccc5","=",0.3833808898925781,"0.3833808898925781","","","","","","","","","","=",16.784,"16.784","Cc1nc(c2n1cccc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158048" +"AZ14158790","[nH]1nc(cc1C2CCN(CC2)Cc3n4c(nc3)COCC4)-c5cnccc5","=",0.3675041198730469,"0.3675041198730469","","","","","","","","","","","","","c1c(n2c(n1)COCC2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158790" +"AZ14158795","Clc5nn1c(nnc1CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4)cc5","=",0.363494873046875,"0.363494873046875","","","","","","","","","","","","","c1cc(nn2c1nnc2I)Cl","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158795" +"AZ14160559","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cccn4)-c5cnccc5","=",0.3522224426269531,"0.3522224426269531","","","","","","","","","",">",39.61788,">39.61788","c1cnc2nc(cn2c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160559" +"AZ14168460","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)NC)-c5cnccc5","=",0.332916259765625,"0.332916259765625","","","","","","","","","","=",0.995656,"0.995656","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","CNC(=O)C[C@@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Flattened simple racemate","racemate","AZ14168460" +"AZ13526353","Fc1c(cccc1)CN2CCC(CC2)c3[nH]nc(c3)-c4cnccc4","=",0.2659187316894531,"0.2659187316894531","","","","","","","","","","","","","c1ccc(c(c1)F)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13526353" +"AZ14135433","[nH]1nc(cc1N2CCN(CC2)Cc3n(c4c(n3)cccc4)C)-c5cnccc5","=",0.2634658813476562,"0.2634658813476562","","","","","","","","","","=",20.6214,"20.6214","Cn1c2ccccc2nc1I","c1cc(cnc1)I","c1c([nH]nc1I)N2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14135433" +"AZ14158793","[nH]1nc(cc1C2CCN(CC2)Cc3n4c(nc3)C(=O)N(CC4)C)-c5cnccc5","=",0.2181930541992188,"0.2181930541992188","","","","","","","","","","","","","CN1CCn2c(cnc2C1=O)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158793" +"AZ13516959","[nH]1nc(cc1C2CCN(CC2)Cc4cc3c([nH]cc3)cc4)-c5cnccc5","=",0.1817855834960938,"0.1817855834960938","","","","","","","","","","","","","c1cc2c(cc[nH]2)cc1I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516959" +"AZ14169181","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N(C)C)-c5cnccc5","=",0.1292381286621094,"0.1292381286621094","","","","","","","","","","=",1.09064,"1.09064","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","CN(C)C(=O)C[C@@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Flattened simple racemate","racemate","AZ14169181" +"AZ13512209","[nH]1nc(cc1C2CCN(CC2)Cc3c(cccc3)CN4CCN(CC4)C)-c5cnccc5","=",0.11083794,"0.11083794","","","","","","","","","","","","","CN1CCN(CC1)Cc2ccccc2I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512209" +"AZ14160002","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)CCc4cc(ccc4)C(=O)N","=",0.076202392578125,"0.076202392578125","","","","","","","","","","=",37.9361,"37.9361","c1cc(cc(c1)C(=O)N)CI","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14160002" +"AZ14171186","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)O)-c5cnccc5","=",0.07390594482421875,"0.07390594482421875","","","","","","","","","",">",39.61805,">39.61805","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@@H](C2)CC(=O)O)C[At]"," Flattened simple racemate","racemate","AZ14171186" +"AZ14157659","[nH]1nc(cc1C2CCN(CC2)Cc3n4c(nc3)cccc4)-c5cnccc5","=",0.0718994140625,"0.0718994140625","","","","","","","","","","=",17.1845,"17.1845","c1ccn2c(c1)ncc2I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14157659" +"AZ14158454","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5ncccc5","=",-0.01273345947265625,"-0.01273345947265625","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1ccnc(c1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158454" +"AZ14304376","n1(ncc(c1C2COC2)-c3n[nH]c(c3)C4CCN(CC4)Cc5nc6c(c(n5)C)cccc6)C","=",-0.114639282,"-0.114639282","=",5.541288592136049,"5.541288592136049","=",0.5893682667371786,"0.5893682667371786","=",29.73480587669339,"29.73480587669339","=",38.6,"38.6","Cc1c2ccccc2nc(n1)I","Cn1c(c(cn1)I)C2COC2","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14304376" +"AZ13516904","[nH]1nc(cc1C2CCN(CC2)Cc4c3c([nH]cc3)ccc4)-c5cnccc5","=",-0.1230125427246094,"-0.1230125427246094","","","","","","","","","","","","","c1cc2c(cc[nH]2)c(c1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13516904" +"AZ14158791","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)CCN(C4)C)-c5cnccc5","=",-0.3239669799804688,"-0.3239669799804688","","","","","","","","","","","","","CN1CCn2cc(nc2C1)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158791" +"AZ14167723","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5cnc(cc5)C(C)(C)C","=",-0.4423751831054688,"-0.4423751831054688","","","","","","","","","","=",0.821001,"0.821001","c1ccc2c(c1)ccc(n2)I","CC(C)(C)c1ccc(cn1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14167723" +"AZ14172275","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N[C@H](C)C(=O)O)-c5cnccc5","=",-0.527618408203125,"-0.527618408203125","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","C[C@H](C(=O)O)NC(=O)C[C@@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Removed 2 And centres, Set Chiral Flag","mixed","AZ14172275" +"AZ14172297","[nH]1nc(cc1[C@@H]2C[C@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)N[C@H](C)C(=O)O)-c5cnccc5","=",-0.5443534851074219,"-0.5443534851074219","","","","","","","","","","","","","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","C[C@H](C(=O)O)NC(=O)C[C@@H]1C[C@H](CCN1C[At])c2cc(n[nH]2)I","Removed 2 And centres, Set Chiral Flag","mixed","AZ14172297" +"AZ14158792","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)CCN(C4=O)C)-c5cnccc5","=",-0.6265106201171875,"-0.6265106201171875","","","","","","","","","","","","","CN1CCn2cc(nc2C1=O)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14158792" +"AZ14159408","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)CC(=O)c4cc(ccc4)C(=O)OC","=",-2.514774322509766,"-2.514774322509766","","","","","","","","","","=",19.22030455273797,"19.22030455273797","COC(=O)c1cccc(c1)C(=O)I","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14159408" +"AZ14165824","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)CCc4c(ccc(c4)C(=O)N)N","=",-2.551261901855469,"-2.551261901855469","","","","","","","","","",">",39.6179,">39.6179","c1cc(c(cc1C(=O)N)CI)N","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14165824" +"AZ14156563","[nH]1nc(cc1-c2cnccc2)C3CCN(CC3)Cc4c(cc(cc4)C(=O)N)OC","=",-5.733699798583984,"-5.733699798583984","","","","","","","","","",">",39.6179,">39.6179","COc1cc(ccc1I)C(=O)N","c1cc(cnc1)I","c1c(n[nH]c1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14156563" +"AZ14171122","[nH]1nc(cc1[C@@H]2C[C@@H](N(CC2)Cc3nc4c(cc3)cccc4)CC(=O)O)-c5cnccc5","","","","","","","","","","","","",">",39.61805,">39.61805","c1ccc2c(c1)ccc(n2)I","c1cc(cnc1)I","c1c([nH]nc1I)[C@H]2CCN([C@H](C2)CC(=O)O)C[At]"," Flattened simple racemate","racemate","AZ14171122" +"AZ13512206","[nH]1nc(cc1C2CCN(CC2)Cc3c(nc(nc3)-c4ccccc4)C)-c5cnccc5","","","","","","","","","","","","","=",2.79941,"2.79941","Cc1c(cnc(n1)c2ccccc2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512206" +"AZ14166070","[nH]1nc(cc1C2CCN(CC2)Cc3nc4n(c3)cc(cc4N)C)-c5cnccc5","","","","","","","","","","","","","=",3.30036,"3.30036","Cc1cc(c2nc(cn2c1)I)N","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14166070" +"AZ13512303","[nH]1nc(cc1C2CCN(CC2)Cc3cc(c(cc3)OC)C)-c4cnccc4","","","","","","","","","","","","","=",1.44167,"1.44167","Cc1cc(ccc1OC)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512303" +"AZ13512202","[nH]1nc(cc1C2CCN(CC2)Cc3cc4c(c(c3)OC)OCO4)-c5cnccc5","","","","","","","","","","","","","=",1.99591,"1.99591","COc1cc(cc2c1OCO2)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13512202" +"AZ13514114","[nH]1nc(cc1C2CCN(CC2)Cc3cc(c(cc3)OC)OC)-c4cnccc4","","","","","","","","","","","","","=",0.399578,"0.399578","COc1ccc(cc1OC)I","c1cc(cnc1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ13514114" +"AZ14288510","n1(nc(c(c1C)-c2n[nH]c(c2)N3[C@@H](CN([C@H](C3)C)Cc4nc5c(c(n4)C)cccc5)C)C)C","","","","","","","","","","","","","=",39.6194,"39.6194","Cc1c2ccccc2nc(n1)I","Cc1c(c(n(n1)C)C)I","C[C@@H]1CN([C@H](CN1c2cc(n[nH]2)I)C)C[At]","","chiral","AZ14288510" +"AZ14175680","[nH]1nc(cc1C2CCN(CC2)Cc3nc4c(cc3)cccc4)-c5nnc(o5)C","","","","","","","","","","","","","=",13.3106,"13.3106","c1ccc2c(c1)ccc(n2)I","Cc1nnc(o1)I","c1c([nH]nc1I)C2CCN(CC2)C[At]","","no stereo atoms or bonds","AZ14175680" diff --git a/tests/data/d360/dataset-514402-1668542938822.csv b/tests/data/d360/dataset-514402-1668542938822.csv new file mode 100644 index 0000000..68f2023 --- /dev/null +++ b/tests/data/d360/dataset-514402-1668542938822.csv @@ -0,0 +1,11 @@ +"Marked","Compound Name","Structure","IT12918 (ATR Hu Phos ELISA);GMean;IC50 (µM)","IT20135 (ATR Hu HT29 Phos Arrayscn);GMean;IC50 (µM)","Heavy Atoms Count","Copy 1 ;IT12918 (ATR Hu Phos ELISA);GMean;pIC50","LE" +"UNMARKED","AZ13275533","S(=O)(=O)(C1(CC1)c2nc(nc(c2)N3[C@@H](COCC3)C)-n4c(nc5c4cccc5)N)C","0.0009667557168503153","0.01504755866967489",30,"9.014683251073667",0.30048944170245556666666666666667 +"UNMARKED","AZ13303084","Fc2cc1nc(n(c1cc2)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C)N","0.001648757933934746","0.0352433",31,"8.782843101586115",0.28331751940600370967741935483871 +"UNMARKED","AZ13310288","S(=O)(=O)(C1(CC1)c2nc(nc(c2)N3[C@@H](COCC3)C)-n4c(nc5c4ccc(c5)C#N)N)C","3.973588001615543",">30",32,"5.400817164377849",0.16877553638680778125 +"UNMARKED","AZ13312005","S(=O)(=O)(C1(CC1)c2nc(nc(c2)N3[C@@H](COCC3)C)-n4c(nc5c4cccc5OC)N)C","0.2654169349945134","5.27996",32,"6.576071370318506",0.2055022303224533125 +"UNMARKED","AZ13312061","Fc2c1nc(n(c1ccc2)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C)N","0.01032138193266774","0.131513",31,"7.986262151008034",0.25762135970993658064516129032258 +"UNMARKED","AZ13316768","Fc2cc1n(c(nc1cc2)N)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C","0.008474194652000861","0.116353",31,"8.071901564489034",0.26038392143513012903225806451613 +"UNMARKED","AZ13316782","S(=O)(=O)(C1(CC1)c2nc(nc(c2)N3[C@@H](COCC3)C)-n4c(nc5c4ccc(c5)OC)N)C","0.54589559809546","14.8311",32,"6.2628904076734475",0.195715325239795234375 +"UNMARKED","AZ13316786","Clc2cc1nc(n(c1cc2)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C)N","0.02081388822397199","0.869119",31,"7.681646782043083",0.24779505748526074193548387096774 +"UNMARKED","AZ13316788","Clc2c1nc(n(c1ccc2)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C)N","0.01662057688529492","5.31181",31,"7.779353906318921",0.25094690020383616129032258064516 +"UNMARKED","AZ13317881","Fc2c1n(c(nc1ccc2)N)-c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5[C@@H](COCC5)C","0.08951436844440114","5.14312",31,"7.048107248088883",0.22735829832544783870967741935484 diff --git a/tests/test_json2.py b/tests/test_json2.py new file mode 100644 index 0000000..a26a987 --- /dev/null +++ b/tests/test_json2.py @@ -0,0 +1,84 @@ +import tempfile +import pytest +from apischema import deserialize +import optunaz.three_step_opt_build_merge +from optunaz.config.optconfig import OptimizationConfig +from optunaz.config.buildconfig import BuildConfig + + +def test(shared_datadir): + data = """{ + "data": { + "input_column": "Structure", + "log_transform": true, + "response_type": "regression", + "split_strategy": { + "name": "Predefined", + "column_name": "NN based;RH Clint Training/Prospective_LABEL" + }, + "response_column": "ST00027 (Rat Heps Met Clint);GMean;CLint (µl/min/1E6)", + "test_dataset_file": null, + "log_transform_base": "log10", + "training_dataset_file": "failed.csv", + "deduplication_strategy": { + "name": "KeepAllNoDeduplication" + }, + "log_transform_negative": "False", + "log_transform_unit_conversion": 4, + "probabilistic_threshold_representation": false, + "probabilistic_threshold_representation_std": 0, + "probabilistic_threshold_representation_threshold": 0 + }, + "name": "Build from trial #315", + "task": "building", + "metadata": null, + "settings": { + "mode": "regression", + "scoring": "neg_mean_squared_error", + "n_trials": null, + "direction": "maximize" + }, + "algorithm": { + "name": "ChemPropRegressor", + "parameters": { + "depth": 6, + "epochs": 4, + "dropout": 0.16, + "activation": "SELU", + "batch_size": 500, + "max_lr_exp": -3, + "aggregation": "mean", + "hidden_size": 1200, + "aux_weight_pc": 100, + "ensemble_size": 1, + "ffn_num_layers": 2, + "ffn_hidden_size": 700, + "aggregation_norm": 100, + "init_lr_ratio_exp": -4, + "features_generator": "none", + "final_lr_ratio_exp": -4, + "warmup_epochs_ratio": 0.1 + } + }, + "descriptor": { + "name": "SmilesFromFile", + "parameters": {} + }, + "description": "Build from trial #315" +} + """ + import json + + config = deserialize( + BuildConfig, + json.loads( + data.replace("failed.csv", str(shared_datadir / "failed.csv")).replace( + "failed_si.csv", str(shared_datadir / "failed_si.csv") + ) + ), + additional_properties=True, + ) + config.data.training_dataset_file = str(shared_datadir / "failed.csv") + with tempfile.NamedTemporaryFile() as f: + optunaz.three_step_opt_build_merge.build(config, f.name) + diff --git a/tests/test_transfer_learning.py b/tests/test_transfer_learning.py new file mode 100644 index 0000000..53a8065 --- /dev/null +++ b/tests/test_transfer_learning.py @@ -0,0 +1,60 @@ +import pytest +from optunaz.config import OptimizationDirection, ModelMode +from optunaz.datareader import Dataset +from optunaz.descriptors import SmilesFromFile + +from optunaz.config.optconfig import ( + ChemPropRegressorPretrained, + OptimizationConfig, + ChemPropHyperoptRegressor, +) +from optunaz.three_step_opt_build_merge import optimize, buildconfig_best, build_best + + +@pytest.mark.skip(reason="Latency") +def test_tl_hyperopt(shared_datadir): + config = OptimizationConfig( + data=Dataset( + input_column="canonical", + response_column="molwt", + training_dataset_file=str(shared_datadir / "DRD2/subset-50/train.csv"), + ), + descriptors=[SmilesFromFile.new()], + algorithms=[ + ChemPropHyperoptRegressor.new(epochs=4), + ], + settings=OptimizationConfig.Settings( + mode=ModelMode.REGRESSION, + cross_validation=2, + n_trials=1, + direction=OptimizationDirection.MAXIMIZATION, + ), + ) + + study = optimize(config, study_name="pretrain") + _ = build_best(buildconfig_best(study), str(shared_datadir / "pretrained.pkl")) + + config = OptimizationConfig( + data=Dataset( + input_column="canonical", + response_column="molwt", + training_dataset_file=str(shared_datadir / "DRD2/subset-50/train.csv"), + ), + descriptors=[SmilesFromFile.new()], + algorithms=[ + ChemPropRegressorPretrained.new( + pretrained_model=str(shared_datadir / "pretrained.pkl"), + epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs( + high=4, low=4 + ), + ) + ], + settings=OptimizationConfig.Settings( + mode=ModelMode.REGRESSION, + cross_validation=2, + n_trials=1, + direction=OptimizationDirection.MAXIMIZATION, + ), + ) + + study = optimize(config, study_name="adapt")