diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..3e67843bb7acbc6ecc309c0214c5069e1475aa79 --- /dev/null +++ b/.gitignore @@ -0,0 +1,4 @@ +__pycache__ +log +tmp +output_predictions.csv \ No newline at end of file diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 0000000000000000000000000000000000000000..0dc6c27187140319eed25ca575ecdfe9c00c6f10 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,44 @@ +# Use NVIDIA PyTorch image as the base +FROM nvcr.io/nvidia/pytorch:22.03-py3 + +RUN apt-get update && apt-get install -y libxrender1 + +# Base pytorch +RUN conda install pytorch==1.12.0 torchvision==0.13.0 torchaudio==0.12.0 cudatoolkit=11.6 -c pytorch -c conda-forge + +# Set required versions for each core dependency using cu116 +RUN pip install torch-scatter==2.0.9 torch-sparse==0.6.14 torch-cluster==1.6.0 torch-spline-conv==1.2.1 torch-geometric==2.1.0 -f https://data.pyg.org/whl/torch-1.12.0+cu116.html + +# Create a new user named "user" with UID 1000 +RUN useradd -m -u 1000 user + +# Set environment variables +ENV PYTHONUNBUFFERED=1 \ + GRADIO_ALLOW_FLAGGING=never \ + GRADIO_NUM_PORTS=1 \ + GRADIO_SERVER_NAME=0.0.0.0 \ + GRADIO_THEME=huggingface \ + SYSTEM=spaces \ + HOME=/home/user \ + PATH=/home/user/.local/bin:$PATH + +# Set the working directory to the user's app directory as root +WORKDIR $HOME/app + +# Copy the current directory contents into the container at $HOME/app +COPY . $HOME/app + +# Change ownership of the app directory to "user" +RUN chown -R user:user $HOME/app + +# Switch to the "user" user +USER user + +# Upgrade pip as the user +RUN pip install --no-cache-dir --upgrade pip + +# Install the local package as the user +RUN pip install --user . + +# Set the default command to bash +CMD ["/bin/bash"] \ No newline at end of file diff --git a/README.md b/README.md index aa9e8e0db1dca5aef70349405f4fe01188e3812c..5cd497e3f2bde2c551b4de8613fb90e32ee9b7cf 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,121 @@ ---- -title: PLA Net -emoji: 📈 -colorFrom: red -colorTo: gray -sdk: docker -pinned: false -license: mit ---- - -Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference +# PLA-Net: Predicting Protein-Ligand Interactions with Deep Graph Networks + +Forked version of [PLA-Net](https://github.com/BCV-Uniandes/PLA-Net) + +## Background + +**PLA-Net** is a deep learning model designed to predict interactions between small organic molecules (ligands) and any of the 102 target proteins in the Alzheimer's Disease (AD) dataset. By transforming molecular and protein sequences into graph representations, PLA-Net leverages Graph Convolutional Networks (GCNs) to analyze and predict target-ligand interaction probabilities. Developed by [BCV-Uniandes](https://github.com/BCV-Uniandes/PLA-Net). + +## Key Features + +- **Graph-Based Input Representation** + - **Ligand Module (LM):** Converts SMILES sequences of molecules into graph representations. + - **Protein Module (PM):** Transforms FASTA sequences of proteins into graph structures. + +- **Deep Graph Convolutional Networks** + - Each module employs a deep GCN followed by an average pooling layer to extract meaningful features from the input graphs. + +- **Interaction Prediction** + - The feature representations from the LM and PM are concatenated. + - A fully connected layer processes the combined features to predict the interaction probability between the ligand and the target protein. + +## Quick Start + +If you want to run PLA-Net without installing it, you can run it freely on this [Hugging Face Space](https://huggingface.co/spaces/juliocesar-io/PLA-Net). + +## Docker Install + +To prevent conflicts with the host machine, it is recommended to run PLA-Net in a Docker container. + +First make sure you have an NVIDIA GPU and [NVIDIA Container Toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/install-guide.html) installed. Then build the image with the following command: + +```bash +docker build -t pla-net:latest . +``` + +### Inference + +To run inference, run the following command: + +This will run inference for the target protein `ada` with the SMILES in the `input_smiles.csv` file and save the predictions to the `output_predictions.csv` file. + +The prediction file has the following format: + +```bash +target,smiles,interaction_probability,interaction_class +ada,Cn4c(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)nc5ccccc45,0.9994347542524338,1 +``` + +Where `interaction_class` is 1 if the interaction probability is greater than 0.5, and 0 otherwise. + +```bash +docker run \ + -it --rm --gpus all \ + -v "$(pwd)":/home/user/output \ + pla-net:latest \ + python /home/user/app/scripts/pla_net_inference.py \ + --use_gpu \ + --target ada \ + --target_list /home/user/app/data/datasets/AD/Targets_Fasta.csv \ + --target_checkpoint_path /home/user/app/pretrained-models/BINARY_ada \ + --input_file_smiles /home/user/app/example/input_smiles.csv \ + --output_file /home/user/output/output_predictions.csv +``` + +Args: + +- `use_gpu`: Use GPU for inference. +- `target`: Target protein ID from the list of targets. Check the list of available targets in the [data](https://github.com/juliocesar-io/PLA-Net/blob/main/data/datasets/AD/Targets_Fasta.csv) folder. +- `target_list`: Path to the target list CSV file. +- `target_checkpoint_path`: Path to the target checkpoint. (e.g. `/workspace/pretrained-models/BINARY_ada`) one checkpoint for each target. +- `input_file_smiles`: Path to the input SMILES file. +- `output_file`: Path to the output predictions file. + + +### Gradio Server +We provide a simple graphical user interface to run PLA-Net with Gradio. To use it, run the following command: + +```bash +docker run \ + -it --rm --gpus all \ + -p 7860:7860 \ + pla-net:latest \ + python app.py +``` + +Then open your browser and go to `http://localhost:7860/` to access the web interface. + + +## Local Install + +To do inference with PLA-Net, you need to install the dependencies and activate the environment. You can do this by running the following commands: + +```bash +conda env create -f environment.yml +conda activate pla-net +``` + +Now you can run inference with PLA-Net locally. In the project folder, run the following command: + +```bash +python scripts/pla_net_inference.py \ + --use_gpu \ + --target ada \ + --target_list data/datasets/AD/Targets_Fasta.csv \ + --target_checkpoint_path pretrained-models/BINARY_ada \ + --input_file_smiles example/input_smiles.csv \ + --output_file example/output_predictions.csv +``` + +## Models + +You can download the pre-trained models from [Hugging Face](https://huggingface.co/juliocesar-io/PLA-Net). +## Training + +To train each of the components of our method: LM, LM+Advs, LMPM and PLA-Net please refer to planet.sh file and run the desired models. + +To evaluate each of the components of our method: LM, LM+Advs, LMPM and PLA-Net please run the corresponding bash file in the inference folder. + +## Citation + +Ruiz Puentes, P., Rueda-Gensini, L., Valderrama, N. et al. Predicting target–ligand interactions with graph convolutional networks for interpretable pharmaceutical discovery. Sci Rep 12, 8434 (2022). https://doi.org/10.1038/s41598-022-12180-x \ No newline at end of file diff --git a/app.py b/app.py new file mode 100644 index 0000000000000000000000000000000000000000..8884b16b3846f34053cfcedeebf678107e020e89 --- /dev/null +++ b/app.py @@ -0,0 +1,154 @@ +import uuid +import gradio as gr +import torch +import os +import pandas as pd +from rdkit import Chem +from scripts.pla_net_inference import main +from utils.args import ArgsInit + +os.system("nvidia-smi") +print("TORCH_CUDA", torch.cuda.is_available()) + +PROJECT_URL = "https://www.nature.com/articles/s41598-022-12180-x" + +DEFAULT_PATH_DOCKER = "/home/user/app" + +def load_and_filter_data(protein_id, ligand_smiles): + + # generate random short id, make short + random_id = str(uuid.uuid4())[:8] + + print("Inference ID: ", random_id) + + # check that ligand_smiles is not empty + if not ligand_smiles or ligand_smiles.strip() == "": + error_msg = f"!SMILES string is required" + raise gr.Error(error_msg, duration=5) + + # Split the input SMILES string by ':' to get a list + smiles_list = ligand_smiles.split(':') + + + + print("Smiles to predict: ", smiles_list) + print("Target Protein ID: ", protein_id) + + # Validate SMILES + invalid_smiles = [] + for smiles in smiles_list: + mol = Chem.MolFromSmiles(smiles.strip()) + if mol is None: + invalid_smiles.append(smiles.strip()) + + + + if invalid_smiles: + error_msg = f"!Invalid 💥 SMILES string(s) : {', '.join(invalid_smiles)}" + raise gr.Error(error_msg, duration=5) + + # Create tmp folder + os.makedirs(f"{DEFAULT_PATH_DOCKER}/example/tmp", exist_ok=True) + + # Save SMILES to CSV + df = pd.DataFrame({"smiles": [s.strip() for s in smiles_list if s.strip()]}) + df.to_csv(f"{DEFAULT_PATH_DOCKER}/example/tmp/{random_id}_input_smiles.csv", index=False) + + # Run inference + args = ArgsInit().args + args.nclasses = 2 + args.batch_size = 10 + args.use_prot = True + args.freeze_molecule = True + args.conv_encode_edge = True + args.learn_t = True + args.binary = True + + args.use_gpu = True + args.target = protein_id + args.target_list = f"{DEFAULT_PATH_DOCKER}/data/datasets/AD/Targets_Fasta.csv" + args.target_checkpoint_path = f"{DEFAULT_PATH_DOCKER}/pretrained-models/BINARY_{protein_id}" + args.input_file_smiles = f"{DEFAULT_PATH_DOCKER}/example/tmp/{random_id}_input_smiles.csv" + args.output_file = f"{DEFAULT_PATH_DOCKER}/example/tmp/{random_id}_output_predictions.csv" + + + print("Args: ", args) + main(args) + + # Load the CSV file + df = pd.read_csv(f'{DEFAULT_PATH_DOCKER}/example/tmp/{random_id}_output_predictions.csv') + + print("Prediction Results output: ", df) + return df + +def load_description(fp): + with open(fp, 'r', encoding='utf-8') as f: + content = f.read() + return content + +def run_inference(protein_id, ligand_smile): + result_df = load_and_filter_data(protein_id, ligand_smile) + return result_df + +def create_interface(): + with gr.Blocks(title="PLA-Net Web Inference") as inference: + gr.HTML(load_description("gradio/title.md")) + + gr.Markdown("### Input") + with gr.Row(): + with gr.Column(): + gr.Markdown("#### Target Protein") + protein_id = gr.Dropdown( + choices=["ada"], + label="Target Protein ID", + info="Select the target protein from the dropdown menu.", + value="ada" + ) + with gr.Column(): + gr.Markdown("#### Ligand") + ligand_smile = gr.Textbox( + info="Provide SMILES input (separate multiple SMILES with ':' )", + placeholder="SMILES input", + label="SMILES string(s)", + ) + gr.Examples( + examples=[ + "Cn4c(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)nc5ccccc45", + "OCCCCCn1cnc2C(O)CN=CNc12", + "Nc4nc(c1ccco1)c3ncn(C(=O)NCCc2ccccc2)c3n4" + ], + inputs=ligand_smile, + label="Example SMILES" + ) + btn = gr.Button("Run") + gr.Markdown("### Output") + out = gr.Dataframe( + headers=["target", "smiles", "interaction_probability", "interaction_class"], + datatype=["str", "str", "number", "number"], + label="Prediction Results" + ) + + btn.click(fn=run_inference, inputs=[protein_id, ligand_smile], outputs=out) + + gr.Markdown(""" + PLA-Net model for predicting interactions + between small organic molecules and one of the 102 target proteins in the AD dataset. Graph representations + of the molecule and a given target protein are generated from SMILES and FASTA sequences and are used as + input to the Ligand Module (LM) and Protein Module (PM), respectively. Each module comprises a deep GCN + followed by an average pooling layer, which extracts relevant features of their corresponding input graph. Both + representations are finally concatenated and combined through a fully connected layer to predict the target– + ligand interaction probability. + """) + + gr.Markdown(""" + Ruiz Puentes, P., Rueda-Gensini, L., Valderrama, N. et al. + Predicting target–ligand interactions with graph convolutional networks + for interpretable pharmaceutical discovery. Sci Rep 12, 8434 (2022). + [https://doi.org/10.1038/s41598-022-12180-x](https://doi.org/10.1038/s41598-022-12180-x) + """) + + return inference + +if __name__ == "__main__": + interface = create_interface() + interface.launch() \ No newline at end of file diff --git a/data/__init__.py b/data/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..1e3857693b276850c0b0c61d1d4064c530a32e3b --- /dev/null +++ b/data/__init__.py @@ -0,0 +1,4 @@ +import sys +import os +ROOT_DIR = os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) +sys.path.append(ROOT_DIR) diff --git a/data/dataset.py b/data/dataset.py new file mode 100755 index 0000000000000000000000000000000000000000..e50ce91c8f8cc1e7bc6c959e8e77faf0e5e41494 --- /dev/null +++ b/data/dataset.py @@ -0,0 +1,418 @@ +import pandas as pd +import shutil, os +import os.path as osp +import numpy as np +from tqdm import tqdm + +import torch +from torch_geometric.data import Data +from torch.autograd import Variable + +from rdkit import Chem + +from data.features import ( + allowable_features, + atom_to_feature_vector, + bond_to_feature_vector, + atom_feature_vector_to_dict, + bond_feature_vector_to_dict, +) + +from utils.data_util import one_hot_vector_sm, one_hot_vector_am, get_atom_feature_dims + + +def load_dataset( + cross_val, binary_task, target, args, use_prot=False, advs=False, test=False, inference=False, saliency=False +): + """ + Load data and return data in dataframes format for each split and the loader of each split. + Args: + cross_val (int): Data partition being used [1-4]. + binary_tast (boolean): Whether to perform binary classification or multiclass classification. + target (string): Name of the protein target for binary classification. + args (parser): Complete arguments (configuration) of the model. + use_prot (boolean): Whether to use the PM module. + advs (boolean): Whether to train the LM module with adversarial augmentations. + test (boolean): Whether the model is being tested or trained. + Return: + train (loader): Training loader + valid (loader): Validation loader + test (loader): Test loader + data_train (dataframe): Training data dataframe + data_valid (dataframe): Validation data dataframe + data_test (dataframe): Test data dataframe + + """ + # Read all data files + if binary_task: + path = "data/datasets/AD/" + add_val = '_AD' + else: + path = "data/datasets/DUDE/" + add_val = '' + + data_test = pd.read_csv( + path + f"Smiles{add_val}_Test.csv", names=["Smiles", "Target", "Label"] + ) + + data_inference = pd.read_csv( + path + f"Inference.csv", names=["Smiles", "Target", "Label"] + ) + if not test and not inference: + # Verify cross validation partition is defined + assert cross_val in [1, 2, 3, 4], "{} data partition is not defined".format( + cross_val + ) + print("Loading data...") + + A = pd.read_csv( + path + f"Smiles{add_val}_1.csv", names=["Smiles", "Target", "Label"] + ) + B = pd.read_csv( + path + f"Smiles{add_val}_2.csv", names=["Smiles", "Target", "Label"] + ) + C = pd.read_csv( + path + f"Smiles{add_val}_3.csv", names=["Smiles", "Target", "Label"] + ) + D = pd.read_csv( + path + f"Smiles{add_val}_4.csv", names=["Smiles", "Target", "Label"] + ) + + if use_prot and binary_task: + data_target = pd.read_csv( + path + "Targets_Fasta.csv", names=["Fasta", "Target", "Label"] + ) + else: + data_target = [] + + # Generate train and validation splits according to cross validation number + if cross_val == 1: + data_train = pd.concat([A, B, C], ignore_index=True) + data_val = D + elif cross_val == 2: + data_train = pd.concat([A, C, D], ignore_index=True) + data_val = B + elif cross_val == 3: + data_train = pd.concat([A, B, D], ignore_index=True) + data_val = C + elif cross_val == 4: + data_train = pd.concat([B, C, D], ignore_index=True) + data_val = A + + # If in binary classification select data for the specific target being train + if binary_task: + data_train = data_train[data_train.Target == target] + data_val = data_val[data_val.Target == target] + data_test = data_test[data_test.Target == target] + if use_prot: + data_target = data_target[data_target.Target == target] + + # Get dataset for each split + train = get_dataset(data_train, use_prot, data_target, args, advs) + valid = get_dataset(data_val, use_prot, data_target, args) + test = get_dataset(data_test, use_prot, data_target, args) + + elif test and not inference: + # Read test data file + data_target = None + if binary_task: + data_test = data_test[data_test.Target == target] + if use_prot: + data_target = pd.read_csv( + path + "Targets_Fasta.csv", names=["Fasta", "Target", "Label"] + ) + data_target = data_target[data_target.Target == target] + + test = get_dataset( + data_test, + target=data_target, + use_prot=use_prot, + args=args, + advs=advs, + saliency=saliency, + ) + # No need for these sets in test mode + train = [] + valid = [] + data_train = [] + data_val = [] + + elif inference: + # Read inference data file + data_target = None + if binary_task: + data_inference = data_inference[data_inference.Target == target] + if use_prot: + data_target = pd.read_csv( + path + "Targets_Fasta.csv", names=["Fasta", "Target", "Label"] + ) + data_target = data_target[data_target.Target == target] + + test = get_dataset( + data_inference, + target=data_target, + use_prot=use_prot, + args=args, + advs=advs, + saliency=args.saliency, + ) + # No need for these sets in test mode + train = [] + valid = [] + data_train = [] + data_val = [] + + print("Done.") + return train, valid, test, data_train, data_val, data_test + + +def reload_dataset(cross_val, binary_task, target, args, advs=False): + print("Reloading data") + args.edge_dict = {} + if binary_task: + path = "data/datasets/AD/" + A = pd.read_csv(path + "Smiles_AD_1.csv", names=["Smiles", "Target", "Label"]) + B = pd.read_csv(path + "Smiles_AD_2.csv", names=["Smiles", "Target", "Label"]) + C = pd.read_csv(path + "Smiles_AD_3.csv", names=["Smiles", "Target", "Label"]) + D = pd.read_csv(path + "Smiles_AD_4.csv", names=["Smiles", "Target", "Label"]) + data_test = pd.read_csv( + path + "AD_Test.csv", names=["Smiles", "Target", "Label"] + ) + + if cross_val == 1: + data_train = pd.concat([A, B, C], ignore_index=True) + elif cross_val == 2: + data_train = pd.concat([A, C, D], ignore_index=True) + elif cross_val == 3: + data_train = pd.concat([A, B, D], ignore_index=True) + else: + data_train = pd.concat([B, C, D], ignore_index=True) + + if binary_task: + data_train = data_train[data_train.Target == target] + + train = get_dataset(data_train, args=args, advs=advs) + print("Done.") + + return train, data_train + + +def smiles_to_graph(smiles_string, is_prot=False, received_mol=False): + """ + Converts SMILES string to graph Data object + :input: SMILES string (str) + :return: graph object + """ + + if not is_prot: + mol = Chem.MolFromSmiles(smiles_string) + else: + mol = Chem.MolFromFASTA(smiles_string) + # atoms + atom_features_list = [] + for atom in mol.GetAtoms(): + ftrs = atom_to_feature_vector(atom) + atom_features_list.append(ftrs) + + x = np.array(atom_features_list, dtype=np.int64) + + # bonds + num_bond_features = 3 # bond type, bond stereo, is_conjugated + if len(mol.GetBonds()) > 0: # mol has bonds + edges_list = [] + edge_features_list = [] + for bond in mol.GetBonds(): + i = bond.GetBeginAtomIdx() + j = bond.GetEndAtomIdx() + + edge_feature = bond_to_feature_vector(bond) + + # add edges in both directions + edges_list.append((i, j)) + edge_features_list.append(edge_feature) + edges_list.append((j, i)) + edge_features_list.append(edge_feature) + + # data.edge_index: Graph connectivity in COO format with shape [2, num_edges] + edge_index = np.array(edges_list, dtype=np.int64).T + + # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features] + edge_attr = np.array(edge_features_list, dtype=np.int64) + + else: # mol has no bonds + edge_index = np.empty((2, 0), dtype=np.int64) + edge_attr = np.empty((0, num_bond_features), dtype=np.int64) + + return edge_attr, edge_index, x + + +def smiles_to_graph_advs( + smiles_string, args, advs=False, received_mol=False, saliency=False +): + """ + Converts SMILES string to graph Data object + :input: SMILES string (str) + :return: graph object + """ + if not received_mol: + mol = Chem.MolFromSmiles(smiles_string) + else: + mol = smiles_string + + # atoms + atom_features_list = [] + atom_feat_dims = get_atom_feature_dims() + + for atom in mol.GetAtoms(): + ftrs = atom_to_feature_vector(atom) + if saliency: + ftrs_oh = one_hot_vector_am(ftrs, atom_feat_dims) + atom_features_list.append(torch.unsqueeze(ftrs_oh, 0)) + else: + atom_features_list.append(ftrs) + + if saliency: + x = torch.cat(atom_features_list) + else: + x = np.array(atom_features_list, dtype=np.int64) + + if advs: + # bonds + mol_edge_dict = {} + + num_bond_features = 3 # bond type, bond stereo, is_conjugated + features_dim1 = torch.eye(5) + features_dim2 = torch.eye(6) + features_dim3 = torch.eye(2) + if len(mol.GetBonds()) > 0: # mol has bonds + edges_list = [] + edge_features_list = [] + for bond in mol.GetBonds(): + i = bond.GetBeginAtomIdx() + j = bond.GetEndAtomIdx() + edge_feature = bond_to_feature_vector(bond) + + # add edges in both directions + edges_list.append((i, j)) + edges_list.append((j, i)) + + edge_feature_oh = one_hot_vector_sm( + edge_feature, features_dim1, features_dim2, features_dim3 + ) + if advs: + mol_edge_dict[(i, j)] = Variable( + torch.tensor([1.0]), requires_grad=True + ) + + # add edges in both directions + edge_features_list.append( + torch.unsqueeze(mol_edge_dict[(i, j)] * edge_feature_oh, 0) + ) + edge_features_list.append( + torch.unsqueeze(mol_edge_dict[(i, j)] * edge_feature_oh, 0) + ) + else: + # add edges in both directions + edge_features_list.append(torch.unsqueeze(edge_feature_oh, 0)) + edge_features_list.append(torch.unsqueeze(edge_feature_oh, 0)) + if advs: + # Update edge dict + args.edge_dict[smiles_string] = mol_edge_dict + + # data.edge_index: Graph connectivity in COO format with shape [2, num_edges] + edge_index = np.array(edges_list, dtype=np.int64).T + # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features] + + edge_attr = torch.cat(edge_features_list) + + else: # mol has no bonds + edge_index = np.empty((2, 0), dtype=np.int64) + edge_attr = np.empty((0, num_bond_features), dtype=np.int64) + args.edge_dict[smiles_string] = {} + + return edge_attr, edge_index, x + + +def get_dataset( + dataset, use_prot=False, target=None, args=None, advs=False, saliency=False +): + total_dataset = [] + if use_prot: + prot_graph = transform_molecule_pg( + target["Fasta"].item(), label=None, is_prot=use_prot + ) + + for mol, label in tqdm( + zip(dataset["Smiles"], dataset["Label"]), total=len(dataset["Smiles"]) + ): + if use_prot: + total_dataset.append( + [ + transform_molecule_pg(mol, label, args, advs, saliency=saliency), + prot_graph, + ] + ) + else: + total_dataset.append( + transform_molecule_pg(mol, label, args, advs, saliency=saliency) + ) + return total_dataset + + +def get_perturbed_dataset(mols, labels, args, valence=False): + total_dataset = [] + for mol, label in zip(mols, labels): + total_dataset.append(transform_molecule_pg(mol, label, args, received_mol=True)) + return total_dataset + + +def transform_molecule_pg( + smiles, + label, + args=None, + advs=False, + received_mol=False, + saliency=False, + is_prot=False, +): + + if is_prot: + edge_attr_p, edge_index_p, x_p = smiles_to_graph(smiles, is_prot) + x_p = torch.tensor(x_p) + edge_index_p = torch.tensor(edge_index_p) + edge_attr_p = torch.tensor(edge_attr_p) + + return Data(edge_attr=edge_attr_p, edge_index=edge_index_p, x=x_p) + + else: + if args.advs or received_mol: + if advs or received_mol: + edge_attr, edge_index, x = smiles_to_graph_advs( + smiles, + args, + advs=True, + received_mol=received_mol, + saliency=saliency, + ) + else: + edge_attr, edge_index, x = smiles_to_graph_advs( + smiles, args, received_mol=received_mol, saliency=saliency + ) + else: + edge_attr, edge_index, x = smiles_to_graph(smiles) + + if not saliency: + x = torch.tensor(x) + y = torch.tensor([label]) + edge_index = torch.tensor(edge_index) + if not args.advs and not received_mol: + edge_attr = torch.tensor(edge_attr) + + if received_mol: + mol = smiles + else: + mol = Chem.MolFromSmiles(smiles) + + return Data( + edge_attr=edge_attr, edge_index=edge_index, x=x, y=y, mol=mol, smiles=smiles + ) diff --git a/data/dataset_saliency.py b/data/dataset_saliency.py new file mode 100644 index 0000000000000000000000000000000000000000..b13e09f0ad59a6092bf7df9ae88e9d91bf55e8d1 --- /dev/null +++ b/data/dataset_saliency.py @@ -0,0 +1,378 @@ + +import pandas as pd +import shutil, os +import os.path as osp +import numpy as np +from tqdm import tqdm + +import torch +from torch_geometric.data import Data +from torch.autograd import Variable + +from rdkit import Chem + +from data.features import ( + allowable_features, + atom_to_feature_vector, + bond_to_feature_vector, + atom_feature_vector_to_dict, + bond_feature_vector_to_dict, +) + +from utils.data_util import one_hot_vector_sm, one_hot_vector_am, get_atom_feature_dims + + +def load_dataset( + cross_val, binary_task, target, args, use_prot=False, advs=False, test=False +): + """ + Load data and return data in dataframes format for each split and the loader of each split. + Args: + cross_val (int): Data partition being used [1-4]. + binary_tast (boolean): Whether to perform binary classification or multiclass classification. + target (string): Name of the protein target for binary classification. + args (parser): Complete arguments (configuration) of the model. + use_prot (boolean): Whether to use the PM module. + advs (boolean): Whether to train the LM module with adversarial augmentations. + test (boolean): Whether the model is being tested or trained. + Return: + train (loader): Training loader + valid (loader): Validation loader + test (loader): Test loader + data_train (dataframe): Training data dataframe + data_valid (dataframe): Validation data dataframe + data_test (dataframe): Test data dataframe + + """ + # TODO: NO QUEREMOS QUE ESTÉ LA PARTICIÓN DEL MULTICLASE? + # Read all data files + if not test: + # Verify cross validation partition is defined + assert cross_val in [1, 2, 3, 4], "{} data partition is not defined".format( + cross_val + ) + print("Loading data...") + if binary_task: + path = "data/datasets/AD/" + A = pd.read_csv( + path + "Smiles_AD_1.csv", names=["Smiles", "Target", "Label"] + ) + B = pd.read_csv( + path + "Smiles_AD_2.csv", names=["Smiles", "Target", "Label"] + ) + C = pd.read_csv( + path + "Smiles_AD_3.csv", names=["Smiles", "Target", "Label"] + ) + D = pd.read_csv( + path + "Smiles_AD_4.csv", names=["Smiles", "Target", "Label"] + ) + data_test = pd.read_csv( + path + "AD_Test.csv", names=["Smiles", "Target", "Label"] + ) + if use_prot: + data_target = pd.read_csv( + path + "Targets_Fasta.csv", names=["Fasta", "Target", "Label"] + ) + else: + data_target = [] + # Generate train and validation splits according to cross validation number + if cross_val == 1: + data_train = pd.concat([A, B, C], ignore_index=True) + data_val = D + elif cross_val == 2: + data_train = pd.concat([A, C, D], ignore_index=True) + data_val = B + elif cross_val == 3: + data_train = pd.concat([A, B, D], ignore_index=True) + data_val = C + elif cross_val == 4: + data_train = pd.concat([B, C, D], ignore_index=True) + data_val = A + # If in binary classification select data for the specific target being train + if binary_task: + data_train = data_train[data_train.Target == target] + data_val = data_val[data_val.Target == target] + data_test = data_test[data_test.Target == target] + if use_prot: + data_target = data_target[data_target.Target == target] + # Get dataset for each split + train = get_dataset(data_train, use_prot, data_target, args, advs) + valid = get_dataset(data_val, use_prot, data_target, args) + test = get_dataset(data_test, use_prot, data_target, args) + else: + # Read test data file + if binary_task: + path = "data/datasets/AD/" + data_test = pd.read_csv( + path + "Smiles_AD_Test.csv", names=["Smiles", "Target", "Label"] + ) + data_test = data_test[data_test.Target == target] + if use_prot: + data_target = pd.read_csv( + path + "Targets_Fasta.csv", names=["Fasta", "Target", "Label"] + ) + data_target = data_target[data_target.Target == target] + else: + data_target = [] + test = get_dataset(data_test,target=data_target, use_prot=use_prot, args=args, advs=advs, saliency=args.saliency) + train = [] + valid = [] + data_train = [] + data_val = [] + print("Done.") + return train, valid, test, data_train, data_val, data_test + + +def reload_dataset(cross_val, binary_task, target, args, advs=False): + print("Reloading data") + args.edge_dict = {} + if binary_task: + path = "data/datasets/AD/" + A = pd.read_csv(path + "Smiles_AD_1.csv", names=["Smiles", "Target", "Label"]) + B = pd.read_csv(path + "Smiles_AD_2.csv", names=["Smiles", "Target", "Label"]) + C = pd.read_csv(path + "Smiles_AD_3.csv", names=["Smiles", "Target", "Label"]) + D = pd.read_csv(path + "Smiles_AD_4.csv", names=["Smiles", "Target", "Label"]) + data_test = pd.read_csv( + path + "AD_Test.csv", names=["Smiles", "Target", "Label"] + ) + + if cross_val == 1: + data_train = pd.concat([A, B, C], ignore_index=True) + elif cross_val == 2: + data_train = pd.concat([A, C, D], ignore_index=True) + elif cross_val == 3: + data_train = pd.concat([A, B, D], ignore_index=True) + else: + data_train = pd.concat([B, C, D], ignore_index=True) + + if binary_task: + data_train = data_train[data_train.Target == target] + + train = get_dataset(data_train, args=args, advs=advs) + print("Done.") + + return train, data_train + + +def smiles_to_graph(smiles_string, is_prot=False, received_mol=False, saliency=False): + """ + Converts SMILES string to graph Data object + :input: SMILES string (str) + :return: graph object + """ + + if not is_prot: + mol = Chem.MolFromSmiles(smiles_string) + else: + mol = Chem.MolFromFASTA(smiles_string) + # atoms + atom_features_list = [] + atom_feat_dims = get_atom_feature_dims() + for atom in mol.GetAtoms(): + ftrs = atom_to_feature_vector(atom) + if saliency: + ftrs_oh = one_hot_vector_am(ftrs, atom_feat_dims) + atom_features_list.append(torch.unsqueeze(ftrs_oh, 0)) + else: + atom_features_list.append(ftrs) + + if saliency: + x = torch.cat(atom_features_list) + else: + x = np.array(atom_features_list, dtype=np.int64) + + # bonds + num_bond_features = 3 # bond type, bond stereo, is_conjugated + if len(mol.GetBonds()) > 0: # mol has bonds + edges_list = [] + edge_features_list = [] + for bond in mol.GetBonds(): + i = bond.GetBeginAtomIdx() + j = bond.GetEndAtomIdx() + + edge_feature = bond_to_feature_vector(bond) + + # add edges in both directions + edges_list.append((i, j)) + edge_features_list.append(edge_feature) + edges_list.append((j, i)) + edge_features_list.append(edge_feature) + + # data.edge_index: Graph connectivity in COO format with shape [2, num_edges] + edge_index = np.array(edges_list, dtype=np.int64).T + + # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features] + edge_attr = np.array(edge_features_list, dtype=np.int64) + + else: # mol has no bonds + edge_index = np.empty((2, 0), dtype=np.int64) + edge_attr = np.empty((0, num_bond_features), dtype=np.int64) + + return edge_attr, edge_index, x + + +def smiles_to_graph_advs( + smiles_string, args, advs=False, received_mol=False, saliency=False +): + """ + Converts SMILES string to graph Data object + :input: SMILES string (str) + :return: graph object + """ + if not received_mol: + mol = Chem.MolFromSmiles(smiles_string) + else: + mol = smiles_string + + # atoms + atom_features_list = [] + atom_feat_dims = get_atom_feature_dims() + + for atom in mol.GetAtoms(): + ftrs = atom_to_feature_vector(atom) + if saliency: + ftrs_oh = one_hot_vector_am(ftrs, atom_feat_dims) + atom_features_list.append(torch.unsqueeze(ftrs_oh, 0)) + else: + atom_features_list.append(ftrs) + + if saliency: + x = torch.cat(atom_features_list) + else: + x = np.array(atom_features_list, dtype=np.int64) + + if advs: + # bonds + mol_edge_dict = {} + + num_bond_features = 3 # bond type, bond stereo, is_conjugated + features_dim1 = torch.eye(5) + features_dim2 = torch.eye(6) + features_dim3 = torch.eye(2) + if len(mol.GetBonds()) > 0: # mol has bonds + edges_list = [] + edge_features_list = [] + for bond in mol.GetBonds(): + i = bond.GetBeginAtomIdx() + j = bond.GetEndAtomIdx() + edge_feature = bond_to_feature_vector(bond) + + # add edges in both directions + edges_list.append((i, j)) + edges_list.append((j, i)) + + edge_feature_oh = one_hot_vector_sm( + edge_feature, features_dim1, features_dim2, features_dim3 + ) + if advs: + mol_edge_dict[(i, j)] = Variable( + torch.tensor([1.0]), requires_grad=True + ) + + # add edges in both directions + edge_features_list.append( + torch.unsqueeze(mol_edge_dict[(i, j)] * edge_feature_oh, 0) + ) + edge_features_list.append( + torch.unsqueeze(mol_edge_dict[(i, j)] * edge_feature_oh, 0) + ) + else: + # add edges in both directions + edge_features_list.append(torch.unsqueeze(edge_feature_oh, 0)) + edge_features_list.append(torch.unsqueeze(edge_feature_oh, 0)) + if advs: + # Update edge dict + args.edge_dict[smiles_string] = mol_edge_dict + + # data.edge_index: Graph connectivity in COO format with shape [2, num_edges] + edge_index = np.array(edges_list, dtype=np.int64).T + # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features] + + edge_attr = torch.cat(edge_features_list) + + else: # mol has no bonds + edge_index = np.empty((2, 0), dtype=np.int64) + edge_attr = np.empty((0, num_bond_features), dtype=np.int64) + args.edge_dict[smiles_string] = {} + + return edge_attr, edge_index, x + + +def get_dataset( + dataset, use_prot=False, target=None, args=None, advs=False, saliency=False +): + total_dataset = [] + if use_prot: + prot_graph = transform_molecule_pg( + target["Fasta"].item(), label=None, is_prot=use_prot + ) + + for mol, label in tqdm( + zip(dataset["Smiles"], dataset["Label"]), total=len(dataset["Smiles"]) + ): + if use_prot: + total_dataset.append([transform_molecule_pg(mol,label,args, advs, saliency=saliency),prot_graph]) + else: + total_dataset.append( + transform_molecule_pg(mol, label, args, advs, saliency=saliency) + ) + return total_dataset + + +def get_perturbed_dataset(mols, labels, args): + total_dataset = [] + for mol, label in zip(mols, labels): + total_dataset.append(transform_molecule_pg(mol, label, args, received_mol=True)) + return total_dataset + + +def transform_molecule_pg( + smiles, + label, + args=None, + advs=False, + received_mol=False, + saliency=False, + is_prot=False, +): + + if is_prot: + edge_attr_p, edge_index_p, x_p = smiles_to_graph(smiles, is_prot) + x_p = torch.tensor(x_p) + edge_index_p = torch.tensor(edge_index_p) + edge_attr_p = torch.tensor(edge_attr_p) + + return Data(edge_attr=edge_attr_p, edge_index=edge_index_p, x=x_p) + + else: + if args.advs or received_mol: + if advs or received_mol: + edge_attr, edge_index, x = smiles_to_graph_advs( + smiles, + args, + advs=True, + received_mol=received_mol, + saliency=saliency, + ) + else: + edge_attr, edge_index, x = smiles_to_graph_advs( + smiles, args, received_mol=received_mol, saliency=saliency + ) + else: + edge_attr, edge_index, x = smiles_to_graph(smiles, saliency=saliency) + + if not saliency: + x = torch.tensor(x) + y = torch.tensor([label]) + edge_index = torch.tensor(edge_index) + if not args.advs and not received_mol: + edge_attr = torch.tensor(edge_attr) + + if received_mol: + mol = smiles + else: + mol = Chem.MolFromSmiles(smiles) + + return Data( + edge_attr=edge_attr, edge_index=edge_index, x=x, y=y, mol=mol, smiles=smiles + ) diff --git a/data/datasets/AD/Inference.csv b/data/datasets/AD/Inference.csv new file mode 100644 index 0000000000000000000000000000000000000000..7d86f39b7bdf50134c696ab06adda72aea697170 --- /dev/null +++ b/data/datasets/AD/Inference.csv @@ -0,0 +1 @@ +OCCCCCn1cnc2C(O)CN=CNc12,ada,0 diff --git a/data/datasets/AD/Smiles_AD_1.csv b/data/datasets/AD/Smiles_AD_1.csv new file mode 100755 index 0000000000000000000000000000000000000000..4cefec5cda93ff4bf0a7c14d97b97806780155f7 --- /dev/null +++ b/data/datasets/AD/Smiles_AD_1.csv @@ -0,0 +1,112120 @@ +Nc4nc(c2cccc(c1ccccc1)c2)cc5nc(c3ccco3)nn45,aa2ar,1 +Nc5nc(c1ccc(Br)o1)c4Cc3ccc(c2ccccc2)cc3c4n5,aa2ar,1 +Cc4ccc3Cc2c(c1ccccc1)nc(N)nc2c3c4,aa2ar,1 +OC(=O)\C=C\c5ccc(c4nc3c(=O)n(CC1CCCCC1)c(=O)n(CC2CCCCC2)c3[nH]4)cc5,aa2ar,1 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(CNN2CCCCCC2)cc3c4n5,aa2ar,1 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+CN(C1CCCCC1)C(=O)c5cccc(CN4Cc3cc(Oc2ccccc2)ccc3N=C4N)c5,aa2ar,0 +CCCN(CCC)C(=O)c4cc(C)cc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]3C[C@@H](C2CCCCC2)CCN3)c4,aa2ar,0 +CCCN(c4cc(\C=C/C1CC1C)cc(c3nnc([C@](C)(N)Cc2ccccc2)o3)c4)S(C)(=O)=O,aa2ar,0 +CCCN(CCC)C(=O)c4cc(C)cc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]3CN(c2ccccc2)CCN3)c4,aa2ar,0 +O=C(Nc2cc(c1ccccc1)ccc2N4CCN(C(=O)c3ccccc3)CC4)c5cccc6ccccc56,aa2ar,0 +COc3cccc(c2cccc(CC[C@]1(C)CC(=O)N(C)C(N)=N1)c2)c3,aa2ar,0 +COc6cc5O[C@H](c4ccc(OC)c(c2c(O)cc(O)c3c(=O)cc(c1ccc(O)cc1)oc23)c4)CC(=O)c5c(O)c6C,aa2ar,0 +O[C@H]([C@H]2C[C@@H](OCc1ccccc1)CN2)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]5CN(Cc4ccccc4)C(=O)C5,aa2ar,0 +CN(C1CCCCC1)C(=O)CCN4Cc3cc(C(=O)c2ccccc2)ccc3N=C4N,aa2ar,0 +Nc5cccc(Cn3c(c2ccc(Nc1cncnc1)cc2)ccc3c4ccccc4Cl)n5,aa2ar,0 +C5CCN(CCC4CCc3cc(OCc2ccc(c1ccccc1)cc2)ccc3C4)CC5,aa2ar,0 +CCNc5cc(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCc4ccccc34)c5,aa2ar,0 +COc4cccc(CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c3cccc(C(=O)N[C@@H](C)c2ccccc2)c3)c4,aa2ar,0 +Brc5ccc(N2CCN(Cc1ccccc1)CC2)c(NC(=O)c4cc3ccccc3oc4=O)c5,aa2ar,0 +CNc6ncc5cc(c3c(C)ccc4c(Nc2ccc1c(NC(=O)C1(C)C)c2)nccc34)ccc5n6,aa2ar,0 +CN5C6Cc4cnc3c(c1ccc(Cl)c(O)c1)c(c2ccncc2)nn3c4C5CC6CO,aa2ar,0 +O/N=C4\CCc5cc(c2cn([C@@H]1CCC[C@H](O)C1)nc2c3ccncc3)ccc45,aa2ar,0 +O/N=C4\CCc5cc(c2cc(C1CCNCC1)oc2c3ccncc3)ccc45,aa2ar,0 +CN1C7CCC1CN(c6ccc(c4ccnc5c(c2ccc(Cl)c(O)c2)c(c3ccncc3)nn45)cc6)C7,aa2ar,0 +Cc3cc(N1C[C@@H]2C[C@H]1CN2)ccc3c6ccnc7c(c4cccc(O)c4)c(c5ccncc5)nn67,aa2ar,0 +Cn5cc(c2ccc1C(=N\O)\CCc1c2)c(c4ccc3n(C)ncc3c4)n5,aa2ar,0 +CN5C6Cc4cnc3c(c1ccc(Cl)c(O)c1)c(c2ccncc2)nn3c4C5CC6S(=O)(=O)c7ccccc7,aa2ar,0 +FC6(F)Oc5ccc(NC(=O)c1ccccc1NCc4ccnc(NC(=O)Nc3ccc2CCCc2c3)c4)cc5O6,aa2ar,0 +O/N=C4\CCc5cc(c2cn(C1CCNCC1)nc2c3ccncc3)ccc45,aa2ar,0 +O/N=C4\CCc5cc(c2cn(CC1CCCNC1)nc2c3ccncc3)ccc45,aa2ar,0 +O/N=C4\CCc5cc(c2cn(C1CCOCC1)nc2c3ccncc3)ccc45,aa2ar,0 +CN7CCN(c6ccc(Nc5ncc4c(=O)n(c1c(C)cccc1C)c3nc2ccccc2n3c4n5)cc6)CC7,aa2ar,0 +O/N=C4\CCc5cc(c2[nH]c(c1ccccc1)nc2c3ccncc3)ccc45,aa2ar,0 +O/N=C4\CCCc5cc(c2[nH]c(c1ccccc1)nc2c3ccncc3)ccc45,aa2ar,0 +Oc7cccc(c5c(c1ccncc1)nn6c(c4ccc(N[C@H]2CN3CCC2CC3)cc4)ccnc56)c7,aa2ar,0 +O/N=C4\CCc5cc(c2cn([C@H]1CCC[C@@H]1O)nc2c3ccncc3)ccc45,aa2ar,0 +O/N=C4\CCc5cc(c2nc(C1CCNCC1)[nH]c2c3ccncc3)ccc45,aa2ar,0 +CS(=O)(=O)C1C6CCC1CC(c4ccnc5c(c2ccc(Cl)c(O)c2)c(c3ccncc3)nn45)C6,aa2ar,0 +CNc5ncc4cc(c2c(C)ccc3c(Nc1ccc(Cl)cc1)nccc23)ccc4n5,aa2ar,0 +CNc5ncc4cc(c2c(C)ccc3c(Nc1cc(C(C)(C)C)nn1C)nccc23)ccc4n5,aa2ar,0 +O/N=C4\CCc5cc(c2cn(CC1CCNCC1)nc2c3ccncc3)ccc45,aa2ar,0 +CCOC(=O)N1C7CCC1CC(c5ccnc6c(c3ccc2cc[nH]c2c3)c(c4ccncc4)nn56)C7,aa2ar,0 +CCOC(=O)N1C7CCC1CC(c5ccnc6c(c2ccc(Cl)c3[nH]ncc23)c(c4ccncc4)nn56)C7,aa2ar,0 +CNc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,aa2ar,0 +Oc7cccc(c5c(c1ccncc1)nn6c(c4ccc(NCC23CCN(CC2)CC3)cc4)ccnc56)c7,aa2ar,0 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+CN6CCN(C5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5)CC6,aces,0 +O=S(=O)(Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)c5ccc(c4ccccc4)cc5,aces,0 +Fc4ccc(c3ccc2C(c1ccncc1)=CCc2c3)cc4,aces,0 +C[C@@H](O[C@H]2OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c3ccc(F)cc3)c4cc(C(F)(F)F)cc(C(F)(F)F)c4,aces,0 +CC(C)c5c(c2nnc(N1CCN(C)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,aces,0 +CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc3nc2cccnc2n3Cc4ccccc4,aces,0 +Cc5cc(N1CCC2(CC1)OCCO2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,aces,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccn(=O)c3)ccc4o5,aces,0 +COc6cccc(Cn4c(=O)n(C3CCN(C(=O)C2CCN(Cc1ccncc1)CC2)CC3)c5ccccc45)c6,aces,0 +Oc4ccc(c3ccc2C(c1ccncc1)=CCCc2c3)cc4O,aces,0 +Nc3nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c3C#CCO,aces,0 +Cc5cnc(c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)[nH]5,aces,0 +CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc45,aces,0 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+CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCNC(=O)C3)cc4)ncc5c6=O,aces,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,aces,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,aces,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCOCC3)cc4)ncc5c6=O,aces,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(c1ccccc1)c2n3)cc4)CC5,aces,0 +CCc5ccc(n3cc(C(=O)NOC)c(=O)c4cnc(Nc2ccc(C1CCN(C)CC1)cc2)nc34)cc5,aces,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2cnc1CCCc1c2)c3n4)c5)C6,aces,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc4c5=O,aces,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCCC1)c2n3)cc4)CC5,aces,0 +COc5ccc4c(Oc3ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(c1ccccc1)c2=O)nc3)ccnc4c5,aces,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(NCc3ccccc3)ncc4c5=O,aces,0 +COc4cc3ncn(c2cc(OCc1ccccc1C(F)(F)F)c(C(N)=O)s2)c3cc4OC,aces,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2[nH]nc(N)c12)cc3)c4,aces,0 +CCONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,aces,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1c(N)noc1c2)c3)cc4)CC5,aces,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCC1)c2n3)cc4)CC5,aces,0 +CN6CCN(Cc5ccc4c(Cc3c(c2csc(C#CCOc1ccccc1)c2)n[nH]c34)c5)CC6,aces,0 +Nc4ncc(c3ccc(C(=O)N1CCC[C@H]1CN2CCCC2)cc3)nc4NCc5c(Cl)cccc5Cl,aces,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(OC)nc3)ncc4c5=O,aces,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(C1CC2CCC1C2)c3n4)cc5)CC6,aces,0 +NC(=O)c3cnc2cc(c1ccncc1)ccc2c3Nc4n[nH]c5ccccc45,aces,0 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(OC[C@@H]1CCCN1C)c2)nc3c4)ccn5,aces,0 +Cc4ccc(Nc2c(C(N)=O)cnc3cc(c1ccc(S(C)(=O)=O)cc1)ccc23)cc4C,aces,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1ccncc1c2)c3)cc4)CC5,aces,0 +CCOC(=O)c4nc2cnc(Nc1ccccc1)nc2n(c3ccccc3)c4=O,aces,0 +CONC(=O)c5cn(C1CCC(C)(C)CC1)c4nc(Nc3ccc(C2CCN(C)CC2)cc3)ncc4c5=O,aces,0 +CONC(=O)c5cn(C1CCCCC1)c4nc(Nc3ccc(CCN2CCCC2)cc3)ncc4c5=O,aces,0 +Nc4ncc(c3ccc(C(=O)N1CCC[C@H]1CN2CCCC2)cc3)nc4OCc5c(Cl)cccc5Cl,aces,0 +COc3cc2ncc(C(N)=O)c(Nc1ccc(F)c(Cl)c1)c2cc3OCCCN4CCN(C)CC4,aces,0 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+Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,andr,0 +c4ccc(c2n[nH]c3c1ccccc1oc23)cc4,andr,0 +CC(C)(C)c4cc(NC(=O)Nc3ccc(NC(=O)c2cc1ccccc1cn2)cc3)no4,andr,0 +Clc4cccc(NC(=O)Nc3ncc(CCNc1ncnc2ccsc12)s3)c4,andr,0 +O=C(Nc1ccccc1n2cccccc2)c3ccc(N(=O)=O)o3,andr,0 +C[C@H](Nc1cncc(Cl)n1)c3cccc(NC(=O)c2cccc(C)c2)c3,andr,0 +FC(F)(F)c3cccc(NC(=O)c1ccccc1NCc2ccncc2)c3,andr,0 +C[C@H](Nc1cncc(Cl)n1)c3cccc(NC(=O)c2ccnc(C)c2)c3,andr,0 +C[C@H](Nc1cncc(Br)c1)c3cccc(NC(=O)c2cncc(C)c2)c3,andr,0 +CN(c1cccc(C)c1)c2[nH]cnc3nncc23,andr,0 +O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5,andr,0 +COc3cc2ncnc(N(C)c1cccc(C)c1)c2cc3OC,andr,0 +Nc3n[nH]c4nccc(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)c34,andr,0 +CC(C)(C)c3cc(NC(=O)Nc2ccc(NC(=O)c1ncccc1O)cc2)no3,andr,0 +Cc5cccc(NC(=O)Nc4ccc(c3cnc2c(c1cnn(C)c1)ccn2c3N)cc4)c5,andr,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2[nH]nc(N)c12)cc3)c4,andr,0 +COc3ccc(c2ccc(NC(=O)Nc1cc(C)ccc1F)cc2)c4c(N)noc34,andr,0 +Clc4ccc(Nc2nnc(Cc1ccncc1)c3ccccc23)cc4,andr,0 +FC(F)(F)c4cccc(C(=O)Nc3ccc(Cl)c(C(=O)Nc2cnc(C1CC1)s2)c3)c4,andr,0 +COc4ccc(COc3ccc(COc2nc(c1cnn(C)c1)cnc2N)cc3OC)cc4,andr,0 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(OC[C@@H]1CCCN1C)c2)nc3c4)ccn5,andr,0 +OC[C@H]1CCCN1CCCOc5ccc4c(Nc3cnn(CC(=O)Nc2cccc(F)c2F)c3)nncc4c5,andr,0 +Cn3cc(c2cnc(N)c(NCc1c(Cl)cccc1Cl)n2)cn3,andr,0 +COc3cc2c(Nc1ccc(F)c(Cl)c1)c(C(N)=O)cnc2cc3OCCCN4CCN(C)CC4,andr,0 +CN3CCN(c1ccccc1NC(=O)c2ccc(N(=O)=O)o2)CC3,andr,0 +O=C(Nc1ccccc1N2CCCCC2)c3ccno3,andr,0 +COc4ccc(COc3ncc(COc2nc(c1cnn(C)c1)cnc2N)cc3OC)cc4,andr,0 +C[C@H](Nc1cncc(Cl)n1)c3cccc(NC(=O)c2cncc(Br)c2)c3,andr,0 +Nc3ncc(c1cccnc1)c4scc(c2ccc(F)c(Cl)c2)c34,andr,0 +Cc2ccc(C(=O)NC1CC1)cc2c4ccc3ccncc3c4,andr,0 +Cc4cccc(NC(=O)Nc3ccc(c1cncc2n(C)nc(N)c12)cc3)c4,andr,0 +Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2NC(=O)c3cccnc3,andr,0 +Cc4cc(c3c(c1ccccc1)c2cc(Cl)ccc2[nH]c3=O)[nH]n4,andr,0 +Cc4cc(c3c(C1CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,andr,0 +O=C(Nc1ccccc1N2CCCCC2)c3cc(C#N)c[nH]3,andr,0 +Cc4cccc(NC(=O)Nc3ccc(c1csc2ncnc(N)c12)cc3)c4,andr,0 +Cc4cc(c3c(c1ccccc1)c2cc(Cl)ncc2[nH]c3=O)on4,andr,0 +Clc4ccc3[nH]c(=O)c(c1ccc[nH]1)c(c2ccccc2)c3c4,andr,0 +Cc4cc(c3c(C1=CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,andr,0 +CCOC(=O)c4nc2cnc(Nc1ccccc1)nc2n(c3ccccc3)c4=O,andr,0 +O=C(Nc2ccc(N1CCCCC1)cc2N3CCCCC3)c4ccc(C#N)o4,andr,0 +Clc3ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc1cccnc1)c2)cc3Cl,andr,0 +Cc3cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc1cncs1)c2)c3,andr,0 +CN(c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc1ncccc1c2)c3)c4)S(C)(=O)=O,andr,0 +COc3ccc(COc2ccc(Cc1cnc(N)nc1N)cc2OC)cc3,andr,0 +COc3cc2c(Nc1ccc(F)c(Cl)c1)c(C(N)=O)cnc2cc3OCCN4CCC(O)CC4,andr,0 +O=C(Nc2ccc(n1ccnc1)cc2N3CCCCC3)c4ccc(C#N)o4,andr,0 +c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CNCc4ccccn4)C5CCCc6c5nccc6,andr,0 +c1ccc2c(c1)[nH]c(n2)CN(CC#CCN)C3CCCc4c3nccc4,andr,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C/CN)C3CCCc4c3nccc4,andr,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C\CN)C3CCCc4c3nccc4,andr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCN)C3CCCc4c3nccc4,andr,0 +Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N,andr,0 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+Brc3ccc(C(=O)Nc2cc(C1CCC1)[nH]n2)cc3,aofb,0 +OCCCNc3cc(c2ncnc(Nc1cccc(Cl)c1)n2)ccn3,aofb,0 +O=C(Nc2ccc1cnccc1c2)Nc4ncc(C3CCC3)s4,aofb,0 +Cn1nccc1CNC(=O)c5ccc4cc(c2n[nH]cc2c3ccccc3)[nH]c4c5,aofb,0 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4ccncc34,aofb,0 +Cc1[nH]c(N(=O)=O)c(C)c1c3ccnc(Nc2ccc(F)cc2)n3,aofb,0 +Cc3cc(N)c2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2c3,aofb,0 +c1ccc(cc1)C(=O)/C=C/c2cc(c(c(c2)O)O)N(=O)=O,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)C(=O)NC23CC4CC(C2)CC(C4)C3,aofb,0 +c1ccc(cc1)CCCC(=O)c2ccc(c(c2N(=O)=O)O)O,aofb,0 +c1ccc(cc1)COC(=O)c2c(c3cc(c(c(c3s2)N(=O)=O)O)O)Cl,aofb,0 +c1c(cc(c(c1O)O)Cl)C(=O)NC23CC4CC(C2)CC(C4)C3,aofb,0 +c1ccc(cc1)CCCCC(=O)c2ccc(c(c2N(=O)=O)O)O,aofb,0 +c1c(cc(c(c1C#N)O)O)C(=O)NC23CC4CC(C2)CC(C4)C3,aofb,0 +Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)N(=O)=O,aofb,0 +c1cc(c(cc1C(=O)NCCCNC(=O)c2ccc(c(c2)O)O)O)O,aofb,0 +CCCC(=O)OC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +CC(C)C(C(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl)N,aofb,0 +COc1cc(cc(c1OC)OC)C(=O)/C=C/c2cc(c(c(c2)O)O)N(=O)=O,aofb,0 +CC(C)C(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +c1ccc(cc1)CC(=O)c2cc(c(c(c2)O)O)N(=O)=O,aofb,0 +CC(C)C(=O)OC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +c1c2c(c(c(c1O)O)N(=O)=O)sc(c2Cl)C(=O)OCc3coc(=O)o3,aofb,0 +c1c(c(c(cc1/C=C\2/C(=O)/C(=C/c3cc(c(c(c3)N(=O)=O)O)O)/CC2)O)O)N(=O)=O,aofb,0 +c1ccc(cc1)CC(=O)c2ccc(c(c2N(=O)=O)O)O,aofb,0 +CCCC(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)CCCCC(=O)O,aofb,0 +c1c2c(c(c(c1O)O)N(=O)=O)sc(c2Cl)C(=O)O,aofb,0 +COC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,aofb,0 +CN(C)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,aofb,0 +CCCCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +CCCNC(=O)c1cc(c(c(c1)O)O)O,aofb,0 +CCCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +C/C(=C\c1cc(c(c(c1)O)O)N(=O)=O)/C(=O)C,aofb,0 +CCOC(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,aofb,0 +CC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)CO,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)Cl,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)C(=O)O,aofb,0 +CC(=O)c1cc(c(c(c1)O)O)N(=O)=O,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)N(=O)=O,aofb,0 +c1c(cc(c(c1C=O)O)O)C=O,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)C#N,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)C=O,aofb,0 +c1c(cc(c(c1C#N)O)O)C=O,aofb,0 +c1c(cc(c(c1N(=O)=O)O)O)C=C(C#N)C#N,aofb,0 +CN(c2ccc1c(C)n[nH]c1c2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,aofb,0 +OC(=O)c1ccccc1NC(=O)CCc4ccc3c(ccc2[nH]ncc23)c4,aofb,0 +OC(=O)c1ccccc1NC(=O)CCc2noc4c2ccc3cc(O)ccc34,aofb,0 +O=C(NCc1cccc2ccccc12)c4cc(c3ccncc3)nc5ccccc45,aofb,0 +O=C(NCc1cccc2ccccc12)c4cc(c3cccnc3)nc5ccccc45,aofb,0 +CCn5cc(c1ccnc2[nH]ccc12)c(c4ccc(NC(=O)Nc3ccccc3)cc4)n5,aofb,0 +Oc1cc(N(=O)=O)cc3c1NC(Nc2ccccc2Cl)=NS3(=O)=O,aofb,0 +Clc3ccc(CNC(=O)N2CCC(Oc1ccncc1)CC2)c(Cl)c3,aofb,0 +OC(=O)c1ccccc1NC(=O)CCc3ccc(c2ccc(O)cc2Cl)cc3,aofb,0 +Oc3ccc(c2cc(c1cccc(O)c1)cs2)cc3,aofb,0 +FC(F)(F)Oc1ccccc1CNC(=O)N3CCC(c2ccncc2)C3,aofb,0 +CN2[C@H](C(=O)NCc1cccc(C(F)(F)F)c1Cl)CCC2=O,aofb,0 +O=C(OCc1ccccc1)N3CCC(CNc2ccncn2)CC3,aofb,0 +Oc4c(C2=NS(=O)(=O)c1ccccc1N2)c(=O)n(CCC3CC3)c5ccc(F)cc45,aofb,0 +Clc3ccc(Cn2cc(c1ccncc1)cn2)c(Cl)c3,aofb,0 +C(COc2ccc(n1ccnc1)cc2)Cc3ccccn3,aofb,0 +FC(F)(F)c1ccccc1c3cccc(c2c[nH]cn2)c3,aofb,0 +FC(F)(F)Oc1ccccc1CNC(=O)N3CCC(Oc2ccncc2)CC3,aofb,0 +C(COc2ccc(n1ccnc1)cc2)Cc3cccnc3,aofb,0 +FC(F)(F)c2nc(Nc1cccc(Cl)c1)ncc2C(=O)NCc3ccncc3,aofb,0 +C(COc2ccc(n1ccnc1)cc2)Cc3ccncc3,aofb,0 +C(Oc2ccc(n1ccnc1)cc2)c3ccccn3,aofb,0 +Cc3ccc(S(=O)(=O)Nc1ccnn1c2ccccc2)cc3,aofb,0 +CC[C@@](C)(Cc2ccc(OCCCOc1ccc(CC(F)(F)F)cc1Cl)cc2)C(O)=O,aofb,0 +CCOc1ccccc1c4ccc(c3nc2ccc(F)cc2c(N[C@@H](C)C(O)=O)c3C#N)cc4,aofb,0 +C[C@H](Oc3cccc(Cc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)c3)C(O)=O,aofb,0 +Cc1n[nH]c(C)c1CC(=O)NCc2ccc(Cl)cc2Cl,aofb,0 +C[C@H](COc4cn3ncnc(Oc2ccc1[nH]c(C)cc1c2F)c3c4C)OC(=O)CN,aofb,0 +Nc3ccc(S(=O)(=O)Nc1ccnn1c2ccccc2)cc3,aofb,0 +CC(C)CC[C@H](NC(=O)c2cc1ccccc1cc2NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O,aofb,0 +Cc1cccc(C)c1CNc3cc(n2cccn2)cn4c(C)c(C)nc34,aofb,0 +CCCCOc2ccc(c1ccncc1)cc2,aofb,0 +C(NCc2ccc(c1cccnc1)s2)c4ccc(c3cccnc3)s4,aofb,0 +CCc2oc1ccccc1c2C(=O)c3cc(C)c(O)c(C)c3,aofb,0 +Oc2oc1ccccc1c(=O)c2Cc4c(O)oc3ccccc3c4=O,aofb,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl,aofb,0 +CCCCCCc1ccc(N/C=N/O)cc1,aofb,0 +C[C@@H](Nc2c(Nc1ccncc1)c(=O)c2=O)c3ccccc3,aofb,0 +CCCCOc2ccc(n1cncc1C)cc2,aofb,0 +COc3ccc(CCCOC(Cn1ccnc1)c2ccc(OC)cc2)cc3,aofb,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,aofb,0 +CCCCOc2ccc(c1cnco1)cc2,aofb,0 +CCCCOc2ccc(c1ccns1)cc2,aofb,0 +CCCCOc2ccc(n1ccnc1)cc2,aofb,0 +NCc2ccc(c1ccccc1)o2,aofb,0 +NCc2ccc(c1ccccc1)s2,aofb,0 +O=C(Nc1ccccc1)c3cc(c2ccncc2)nc4ccccc34,aofb,0 +C[C@H](O)CC(c1ccccc1)c3c(O)oc2ccccc2c3=O,aofb,0 +Fc4ccc(c3ccc2C(c1ccncc1)=CCc2c3)cc4,aofb,0 +Cc3cc(c2ccc(c1cccc(O)c1)s2)ccc3O,aofb,0 +Oc3cccc(c2ccc(Cc1ccncc1)cc2)c3,aofb,0 +Oc4ccc(c3ccc2C(c1ccncc1)=CCCc2c3)cc4O,aofb,0 +FC(F)(F)c1ccccc1OC4CCN(c3ccc(n2ccnc2)nn3)CC4,aofb,0 +Clc4cccc(Cc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,aofb,0 +NC(C(=O)N3CCN(c2ccc1[nH]ncc1c2)CC3)c4cccc(Cl)c4,aofb,0 +CCCCCCCC4O[C@H](CCC(\C)=C\COc2c1ccoc1cc3oc(=O)ccc23)C(C)(C)O4,aofb,0 +CC(C)=C(c1ccncc1)c3ccc(c2ccc(O)c(O)c2)cc3,aofb,0 +CCC(c2ccc(c1ccc(O)c(Cl)c1)cc2)n3ccnc3,aofb,0 +Oc4ccc(c3ccc2C(c1ccncc1)CCCc2c3)cc4O,aofb,0 +CC(C)N(C)[C@H](C)[C@@H](c3ccc2cc(OCC1(C(O)=O)CCCC1)ccc2c3)n4ccnc4,aofb,0 +Oc3cccc(c2cnc(c1cccc(O)c1)s2)c3,aofb,0 +Clc4cccc(C(=O)c2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,aofb,0 +NC(C(=O)N3CCC(Nc2ccc1[nH]ncc1c2)CC3)c4cccc(Cl)c4,aofb,0 +Clc4cccc(Oc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,aofb,0 +NCC3CCC(CNc2nc(NCc1ccccc1Cl)ncc2N(=O)=O)CC3,aofb,0 +CC(C)(C)c2ccc(SCCc1c[nH]cn1)cc2,aofb,0 +Cc3cccc4[nH]c(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)nc34,aofb,0 +C4c2ccc(Cn1ccnc1)cc2c5[nH]nc(c3ccsc3)c45,aofb,0 +CCCCNc2nccc3[nH]c1ccccc1c23,aofb,0 +Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,aofb,0 +CC(C(c2ccc1cc(OCC(C)(C)C)ccc1c2)n3ccnc3)N(C)C,aofb,0 +CC3OC(Cc2ccc(Cl)c(Oc1cc(Cl)cc(C#N)c1)c2F)=NNC3=O,aofb,0 +Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,aofb,0 +Clc3cncc(Oc1ncc(Cl)cc1NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c3,aofb,0 +O[C@H]4C=C2[C@@H](NC(=O)c3c(O)c1OCOc1cc23)[C@H](O)[C@@H]4O,aofb,0 +ONC(=O)c4ccc(c3ccn(CCNCc2ccc1OCOc1c2)n3)s4,aofb,0 +CCCCOc2ccc(c1c[nH]cn1)cc2,aofb,0 +COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccncc1)cccc2c3)c4cc5OC,aofb,0 +Cn4c1cccc(C(N)=O)c1c5ncnc(N3CCN(CCc2ccc(F)c(F)c2)CC3)c45,aofb,0 +COc3cc(C[C@@H](CO)[C@H](CO)Cc2ccc1OCOc1c2)cc(OC)c3OC,aofb,0 +CC(C)S(=O)(=O)n3c(N)nc4ccc(c1[nH]cnc1c2ccc(F)cc2)cc34,aofb,0 +Fc3cc(N2C[C@H](Cn1ccnn1)OC2=O)ccc3c5ccc(C(=O)Cn4ccnc4)nc5,aofb,0 +Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)cc56,aofb,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2[nH]nc(N)c12)cc3)c4,aofb,0 +COc3ccc(c2ccc(NC(=O)Nc1cc(C)ccc1F)cc2)c4c(N)noc34,aofb,0 +Nc3n[nH]c4nccc(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)c34,aofb,0 +O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5,aofb,0 +Cc4cccc(NC(=O)Nc3ccc(c1csc2ncnc(N)c12)cc3)c4,aofb,0 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+C[C@H](O)CC(c1ccccc1)c3c(O)oc2ccccc2c3=O,cah2,0 +CC(C)(c4cc(c2cccc(c1cccc(S(C)(=O)=O)c1)c2)c3ncccc3c4)S(C)(=O)=O,cah2,0 +CCc2oc1ccccc1c2C(=O)c3cc(C)c(O)c(C)c3,cah2,0 +CN(c3ccc2c(C)n(Cc1ccccc1)nc2c3)c5ccnc(Nc4cccc(S(N)(=O)=O)c4)n5,cah2,0 +CC(C)(c5cc(c3cccc(\C=C(\c1ccc(S(C)(=O)=O)cc1)c2ncno2)c3)c4ncccc4c5)S(C)(=O)=O,cah2,0 +O=C(Nc1ccccc1)c3cc(c2ccncc2)nc4ccccc34,cah2,0 +C[C@H](Oc3cccc(Cc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)c3)C(O)=O,cah2,0 +CC(=O)C(Cc3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)c4ccc(S(C)(=O)=O)cc4,cah2,0 +OC(=O)c1ccccc1NC(=O)CCc3ccc(c2ccc(O)cc2Cl)cc3,cah2,0 +NCc5ccc(F)c(C4CCN(C(=O)c3cccc(c2nc(c1cccs1)no2)c3)CC4)c5,cah2,0 +Cc1cccc(C)c1CNc3cc(n2cccn2)cn4c(C)c(C)nc34,cah2,0 +Cc2oc(c1ccc(Cl)cc1)nc2CCOc5cccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)c5,cah2,0 +Oc4c(C2=NS(=O)(=O)c1ccccc1N2)c(=O)n(CCC3CC3)c5ccc(F)cc45,cah2,0 +CC(C)Cn3c(=O)n(C)c(=O)c4c(S(=O)(=O)N1CC[C@@H](O)C1)c(Cc2ccccc2C(F)(F)F)sc34,cah2,0 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+CN(c2cc1COC(=O)[C@](C)(N)Cc3cccc(CCCCNc(c1)n2)c3)S(C)(=O)=O,casp3,0 +O[C@H]([C@H]2C[C@@H](OCc1ccccc1)CN2)[C@H](Cc3cc(F)cc(F)c3)NC(=O)[C@@H]5CN(Cc4ccco4)C(=O)C5,casp3,0 +Fc5ccc4nc(NC(=O)c3ccc2c(=O)[nH]c1ccccc1[nH]c2c3)[nH]c4c5,casp3,0 +CC(C)(C)c4cccc(CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]3CN(Cc2cc(F)cc(F)c2)C(=O)N3)c4,casp3,0 +CN4C(N)=N[C@](c1ccncc1)(c3cccc(c2cc(F)ccc2F)c3)C4=O,casp3,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NOCCN45,casp3,0 +NC4=N[C@](c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NCCCN45,casp3,0 +C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c4cc(N2CCCC2)cc(N3CCCC3=O)c4)C(=O)NC5CCCCC5,casp3,0 +C[C@@H](NC(=O)c3cc(N(C)S(C)(=O)=O)cc(c2nnc([C@](C)(N)Cc1ccccc1)o2)c3)c4ccc(F)cc4,casp3,0 +CC(C)c5cccc(CNC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc2cc(N1COC=C1)cc(c2)C(=O)N3)c4)c5,casp3,0 +CCn4ncc5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,casp3,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC4(c3cccc(c2ccsc2)c3)CCCCC4,casp3,0 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+CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc(c1csc(N)n1)cc2)c3)cc4)CC5,comt,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C[C@H]3COC(=O)N3)cc4)ncc5c6=O,comt,0 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(OC[C@@H]1CCCN1C)c2)nc3c4)ccn5,comt,0 +CN(c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc1ncccc1c2)c3)c4)S(C)(=O)=O,comt,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc4c5=O,comt,0 +CN6CCN(CC(=O)Nc1cccc2c1Cc3c2n[nH]c3c5csc(C#CCOc4ccccc4)c5)CC6,comt,0 +Clc4ccc(Nc2nnc(Cc1ccncc1)c3ccccc23)cc4,comt,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(OC)nc3)ncc4c5=O,comt,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2NC(=O)c3cccnc3,comt,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCCC1)c2n3)cc4)CC5,comt,0 +NC(=O)c3cnc2cc(c1ccncc1)ccc2c3Nc4cccc5[nH]ncc45,comt,0 +CN(c2ccc1c(C)n(C)nc1c2)c4ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n4,comt,0 +CN6CCN(Cc5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,comt,0 +Cc2ccc(C(=O)NC1CC1)cc2c4ccc3ccncc3c4,comt,0 +COc4cc3ncn(c2cc(OCc1ccccc1C(F)(F)F)c(C(N)=O)s2)c3cc4OC,comt,0 +CC(C)(C)c4cc(NC(=O)Nc3ccc(NC(=O)c2cc1ccccc1cn2)cc3)no4,comt,0 +C[C@H](Nc1cncc(Cl)n1)c3cccc(NC(=O)c2cccc(C)c2)c3,comt,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCOCC1)cc2)ccc3c4Nc5ccccc5,comt,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(c1ccccc1)c2n3)cc4)CC5,comt,0 +NC(=O)c3cnc2cc(c1ccncc1)ccc2c3Nc4n[nH]c5ccccc45,comt,0 +C[C@H](Nc1cncc(Br)c1)c3cccc(NC(=O)c2cncc(C)c2)c3,comt,0 +Cc1cccc(C)c1\C=C\n3cnc4c(Nc2ccc(P(C)(C)=O)cc2)ncnc34,comt,0 +CCONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,comt,0 +CNC(=O)c5cn(Cc1ccccc1)c4nc(Nc3ccc(N2CCN(C)CC2)cc3)ncc4c5=O,comt,0 +CCc5ccc(n3cc(C(=O)NOC)c(=O)c4cnc(Nc2ccc(C1CCN(C)CC1)cc2)nc34)cc5,comt,0 +COCC(=O)Nc1cccc2c1Cc3c2n[nH]c3c5csc(C#CCOc4ccccc4)c5,comt,0 +CN4C(=O)CC(c3ccc(NC(=O)c1nc(C#N)c[nH]1)c(C2=CCCCC2)c3)CC4=O,comt,0 +FC(F)(F)c4cccc(C(=O)Nc3ccc(Cl)c(C(=O)Nc2cnc(C1CC1)s2)c3)c4,comt,0 +CONC(=O)c5cn(C1CCCCC1)c4nc(Nc3ccc(CCN2CCCC2)cc3)ncc4c5=O,comt,0 +Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2NC(=O)c3cccnc3,comt,0 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+Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl,csf1r,0 +NS(=O)(=O)c4nnc(NS(=O)(=O)c3ccc(NCc1cc(=O)oc2cc(Cl)ccc12)cc3)s4,csf1r,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CCc3ccc(S(N)(=O)=O)cc3,csf1r,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc4ccc3nc(S(N)(=O)=O)sc3c4,csf1r,0 +NS(=O)(=O)c3ccc(C(=O)NNC(=O)Nc2ccc(Cc1ccccc1)cc2)cc3,csf1r,0 +C[C@]34CCC1C(CCc2cc(OS(N)(=O)=O)ccc12)C3CC[C@@H]4OS(N)(=O)=O,csf1r,0 +NS(=O)(=O)c4ccc(NS(=O)(=O)c3ccc(NCc1cc(=O)oc2cc(Cl)ccc12)cc3)cc4,csf1r,0 +NS(=O)(=O)c2ccc(NC(=O)c1c(F)c(F)cc(F)c1F)c(F)c2,csf1r,0 +COc3ccc2c(CC(=O)NNc1ccc(S(N)(=O)=O)cc1)cc(=O)oc2c3,csf1r,0 +C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,csf1r,0 +C[C@@]34CCC1C(CCc2cc(OS(N)(=O)=O)ccc12)C3CCC4=O,csf1r,0 +Nc3c(C#N)c2nc1ccccc1nc2n3c4cccc(S(N)(=O)=O)c4,csf1r,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)NNc3ccc(S(N)(=O)=O)cc3,csf1r,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)\N=c3\sc(S(N)(=O)=O)nn3C,csf1r,0 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+FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4cc(c2ccnc(NCCN1CCOCC1)c2)nn34)c5)c6,def,0 +CN5C6Cc4cnc3c(c1ccc(Cl)c(O)c1)c(c2ccncc2)nn3c4C5CC6CO,def,0 +O/N=C4\CCc5cc(c2nc(C(=O)NCCN1CCOCC1)[nH]c2c3ccncc3)ccc45,def,0 +CNc5nccc(c2[nH]c(C1CC1)nc2c4cccc(NC(=O)Cc3ccc(Cl)cc3)c4)n5,def,0 +CNc4nccc(c1[nH]c(C(F)(F)F)nc1c3cccc(NC(=O)Cc2ccc(Cl)cc2)c3)n4,def,0 +CC(=O)Nc4cccc(c3cncc(Nc2ccc1OCOc1c2)n3)c4,def,0 +CCN6CCN(Cc5cc(c3cnn4c(c2cccc(NC(=O)c1cccc(C(F)(F)F)c1)c2)ccnc34)co5)CC6,def,0 +NS(=O)(=O)c3nc2ccc(OC(=O)c1c(F)c(F)c(F)c(F)c1F)cc2s3,def,0 +COc4ccc(S(=O)(=O)N(CC(=O)NO)OC2C1CC3CC(C1)CC2C3)cc4,def,0 +NS(=O)(=O)c5ccc(C/N=C(S)/N=c4/ccc(=c2c1ccc(O)cc1oc3cc(O)ccc23)c(C(O)=O)c4)cc5,def,0 +NS(=O)(=O)c5ccc(NC(\S)=N/c4ccc(c2c1ccc(O)cc1oc3cc(=O)ccc23)c(C(O)=O)c4)cc5,def,0 +NS(=O)(=O)c3cnc(Sc1c(F)c(F)cc(F)c1F)c(C(=O)NCc2ccccn2)c3,def,0 +NS(=O)(=O)c3nc2ccc(OCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)cc2s3,def,0 +NS(=O)(=O)c3nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)cc2)s3,def,0 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+CC(C)CNC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])C=C2,dyr,0 +c1ccc(cc1)[C@H]2C(=O)N(C(=O)O2)CC(=O)[O-],dyr,0 +C[C@@H]([C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O)O,dyr,0 +s1c(C(=O)O)c(S(=O)(Nc2ccc(S(=O)(=O)N)cc2)=O)cc1,dyr,0 +CCc1ccc(cc1)N2C[C@H](CC2=O)C(=O)[O-],dyr,0 +S(=O)(=O)(c1c(C(=O)O)scc1)Nc2ccc(Br)cc2,dyr,0 +c1ccc(cc1)c2[nH]c(cn2)C(=O)[O-],dyr,0 +S(Nc1c(N(=O)=O)cccc1)(c2c(scc2)C(=O)O)(=O)=O,dyr,0 +C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O,dyr,0 +c1ccc(c(c1)N2C[C@H](CC2=O)C(=O)[O-])O,dyr,0 +s1cccc1NS(c2c(C(=O)O)c(oc2C)C)(=O)=O,dyr,0 +C1CC[C@H]([C@H](C1)c2[nH]c(nn2)S)C(=O)[O-],dyr,0 +C(CS(=O)(=O)O)CSc1sc2ccccc2n1,dyr,0 +Cc1nc2ccc(cc2s1)P(=O)([O-])[O-],dyr,0 +c1ccc(c(c1)C(=O)[O-])S(=O)(=O)N,dyr,0 +c1cccc2nc(sc12)SCCC(=O)O,dyr,0 +CCc1c([nH]n(c1=O)c2[n-]nnn2)C,dyr,0 +CC(=O)Nc1c(ccs1)C(=O)[O-],dyr,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2cccc(Cl)c2)c3c45,dyr,0 +Cc4cccc([C@@H]3COc2cc1[nH]c(=O)cc(C(F)(F)F)c1cc2N3CC(F)(F)F)c4,dyr,0 +CC4C(=O)C(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2cccc(F)c2)c3c45,dyr,0 +Cc3cc(=O)[nH]c4ccc2c(COc1cccc(CO)c12)c34,dyr,0 +C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC=C4n5cnc6ccccc56,dyr,0 +C[C@]4(O)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2C=C[C@@]34C,dyr,0 +Oc3cccc4c(=O)oc2c(ccc1[nH]c(=O)cc(C(F)(F)F)c12)c34,dyr,0 +CC#C[C@]5(O)CCC4C3CCC1=CC(=O)CC[C@]1(Cc2ccc(C)cc2)C3=CC[C@@]45C,dyr,0 +C[C@H]4C(=O)C(C)(C)Nc5ccc3c1ccccc1O[C@@H](c2cccc(F)c2)c3c45,dyr,0 +CN5C4CCC1C(CCC2(C)C1CC[C@@]23CCC(=O)O3)C4(C)CCC5=O,dyr,0 +CN5[C@@H]4CC[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)[C@H](Cc1cccc(F)c1)C[C@@H]23)[C@]4(C)C=CC5=O,dyr,0 +Fc6ccc(OC(=O)N1C[C@@H]2C[C@H]1[C@H]5N2C(=O)N(c3ccc(N(=O)=O)c4ccccc34)C5=O)cc6,dyr,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccco2)c3c45,dyr,0 +FC(F)(F)c3cc(=O)[nH]c4ccc2c(OCc1ccccc12)c34,dyr,0 +C[C@]45CC[C@H]1[C@@H](CC=C2C[C@@H]3CC[C@]12CCO3)[C@@H]4CC[C@@H]5O,dyr,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ncccc2C)c3c45,dyr,0 +CC3=CC(C)(C)Nc4ccc2c1cc(F)ccc1o/c(=C\Br)c2c34,dyr,0 +Cn3c2c1ccccc1CCCc2c4ccc(O)cc34,dyr,0 +Oc4cc(C(F)(F)F)c3cc2C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNc2cc3n4,dyr,0 +CN5[C@@H]4CC[C@H]2[C@@H](CC[C@]3(C)[C@H](O)C(=C/c1cc(F)cc(F)c1)/C[C@@H]23)[C@]4(C)C=CC5=O,dyr,0 +FC(F)(F)c5ccc4sc1ccccc1n(CC(=O)c2cccc3ccccc23)c4c5,dyr,0 +C[C@]45CC[C@H]1[C@@H](CC=C2[C@H]3CC=C[C@@]12CC[C@@H]3O)[C@@H]4CC[C@@H]5O,dyr,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccsc2)c3c45,dyr,0 +COc1ccccc1\C=c4/oc2ccc(F)cc2c5ccc3NC(C)(C)C=C(C)c3c45,dyr,0 +CC34CCC1C(CCC2=CC(=O)CCC12)C3CC[C@@]45CCCO5,dyr,0 +C[C@]45CC[C@H]3[C@@H](C(CCCCCCCC(=O)N1CCCCC1)C[C@H]2CC(=O)CC[C@@]23C)[C@@H]4CC[C@@H]5O,dyr,0 +O=C(N1CCCC1)c4cccc(N(Cc2ccccc2)c3ccc(N(=O)=O)cc3)c4,dyr,0 +O=C3[C@H]2C1CCCC(C=C1)[C@H]2C(=O)N3c4ccc(N(=O)=O)c5ccccc45,dyr,0 +COc4ccc2c(CCC1=CC(=O)CC[C@@]12Cc3ccccc3)c4,dyr,0 +C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC=C4c5cnccn5,dyr,0 +C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC=C4c5cncnc5,dyr,0 +C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c3ccc2[nH]c(=O)cc(C(F)(F)F)c2c3,dyr,0 +CC3CC(C)(C)Nc4c(C)cc(c1cc(F)c(F)c2cc[nH]c12)c(Cl)c34,dyr,0 +Fc4cccc(C(CC(=O)c2ccc(c1ccccc1)cc2)Nc3ccc(N(=O)=O)cc3)c4,dyr,0 +CN(Cc1ccccc1)C(=O)CCCCCCCC4C[C@H]2CC(=O)CC[C@]2(C)[C@H]5CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]45,dyr,0 +C[C@]34CC[C@H]1[C@@H](CCC2=CC(=C)CC[C@]12C)[C@@H]3CC[C@@H]4O,dyr,0 +FC(F)(F)CN2[C@H](c1ccccc1)COc3c2ccc4[nH]c(=O)cc(C(F)(F)F)c34,dyr,0 +O=C4[C@H]3C1C=CC([C@@H]2C[C@H]12)[C@H]3C(=O)N4c5ccc(N(=O)=O)c6ccccc56,dyr,0 +CN5[C@@H]4CC[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)C(=C/c1cccnc1)/C[C@@H]23)[C@]4(C)C=CC5=O,dyr,0 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCCC[C@@H]1CNc2cc3n4,dyr,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@H]4O,dyr,0 +C[C@]5(O)CC[C@H]4[C@@H]3[C@H](CCCc1ccc(OCCC(O)=O)cc1)CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +FC(F)(F)c4cccc(N3C(=O)[C@H]2C1CCCC(CC1)[C@H]2C3=O)c4,dyr,0 +C[C@]45CC[C@H]2[C@@H](CC[C@H]1[C@H]3CCC[C@]12CC[C@@H]3O)[C@@H]4CC[C@@H]5O,dyr,0 +C[C@]12CCC(=O)C=C1CCC3C2CC[C@@]4(C)C3CC=C4n5cnc6ccccc56,dyr,0 +Oc4ccc2c(CC[C@@H]1C[C@@](O)(C#CCl)CC[C@]12Cc3ccccc3)c4,dyr,0 +O=C4[C@H]3[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)N3C(=O)N4c5ccc(N(=O)=O)cc5,dyr,0 +C[C@]45CC[C@H]3[C@@H](C(CCCCCCCC(=O)N1CCCC1)C[C@H]2CC(=O)CC[C@@]23C)[C@@H]4CC[C@@H]5O,dyr,0 +FC(F)(F)c4cc(=O)[nH]c5ccc3N(CC1CC1)C(c2ccccc2)COc3c45,dyr,0 +CCC4(c1ccco1)OCC(=O)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,dyr,0 +O=C(Nc1ccccc1Cc2ccccc2)c4cc3ccccc3oc4=O,dyr,0 +Cn4c(N\N=C(\C=C\c1cccc(Cl)c1)c2ccccc2)nc3ccccc3c4=O,dyr,0 +O=N(=O)c4cccc(c3nnc2c(=O)c1ccccc1c2n3)c4,dyr,0 +CC(=O)N2N=C(c1ccc(O)cc1)CC2c3ccc(C)cc3,dyr,0 +O=C(NCc1ccccc1)c4cc3ccc(OCc2ccccc2)cc3oc4=O,dyr,0 +Cc4cc3c(=O)c2ccc(OCc1ccccc1)cc2c3nn4,dyr,0 +NC(=O)[C@@H]1CCCN1Cc3cc(=O)oc4cc(OCc2ccccc2)ccc34,dyr,0 +CNC(=O)c1ccc3c(c1)C(=O)c2ccc(C(=O)NC)cc2S3(=O)=O,dyr,0 +CC(C)c3noc(COc2ccc1c(C)c(C)c(=O)oc1c2)n3,dyr,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnc(C)o2)cc3S4(=O)=O,dyr,0 +Cc3c(C)c2ccc(OCc1ccc(F)cc1)cc2oc3=O,dyr,0 +FC(F)(F)c4ccc(c3cc2c(=O)c1ccccc1c2nn3)cc4,dyr,0 +Oc3ccc2c(=O)cc(c1ccccc1)oc2c3,dyr,0 +COc4cccc(c3csc(N/N=C/c1c[nH]c2ccccc12)n3)c4,dyr,0 +Cc4c(C)c3ccc(OCc2cc(C1CC1)on2)cc3oc4=O,dyr,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnn(C)n2)cc3S4(=O)=O,dyr,0 +CCn4nnc(c3ccc2c(=O)c1cc(O)ccc1oc2c3)n4,dyr,0 +Cc3ccc2C(=O)C[C@@H](c1ccccc1)Oc2c3,dyr,0 +Oc3ccc(c2coc1cc(O)ccc1c2=O)cc3,dyr,0 +CC(C)c3nc(COc2ccc1c(C)c(C)c(=O)oc1c2)cs3,dyr,0 +Fc3nc(F)c(F)c(NC(=O)c2cc1ccccc1oc2=O)c3F,dyr,0 +CC(C)c3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)s3,dyr,0 +COc3ccc(C(=O)\C=C\c2ccc(OCc1ccccc1)cc2)cc3,dyr,0 +Cc3cccc(COc2nc1n(C)c(=O)n(C)c(=O)c1n2C)c3,dyr,0 +O=N(=O)c4cccc(c3nnc2c1ccccc1c(=O)c2n3)c4,dyr,0 +Oc3ccc2c(c1ccccc1)cc(=O)oc2c3,dyr,0 +CN(CCCc1ccccc1)C(=O)c3cc2ccccc2n3C,dyr,0 +Cc3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)o3,dyr,0 +Cc1c(OCC(Br)=C)ccc3c1oc(=O)c2ccccc23,dyr,0 +COc3cccc(c2cc1cc(C)ccc1oc2=O)c3,dyr,0 +CN(CCc1ccccc1)C(=O)c3cc2ccccc2n3C,dyr,0 +CN3C2N=C(\C=C\c1ccc(Cl)c(Cl)c1)N(C)C2C(=O)N(C)C3=O,dyr,0 +CNCc3cc(=O)oc4cc(OCc2ccc1OCOc1c2)ccc34,dyr,0 +COc3cccc(c2csc(N/N=C(\C)c1cccnc1)n2)c3,dyr,0 +Cc3c(C)c2ccc(OCc1ccccn1)cc2oc3=O,dyr,0 +C[C@@H](C1CCCCC1)N(C)Cc3cc2ccccc2[nH]3,dyr,0 +Cc3cc2c(=O)c1ccc(OCCCC(F)(F)F)cc1c2nn3,dyr,0 +CC(=O)c3cccc2Oc1ccccc1S(=O)(=O)c23,dyr,0 +Cc2c(OCC(Br)=C)ccc3c1CCCCc1c(=O)oc23,dyr,0 +NC(=O)\C=C1/CCc2c(F)cc(F)cc12,dyr,0 +O=c3[nH]c2cc(/C=C/c1ccccc1)ccc2c3=O,dyr,0 +CCc3ccc(CCOc2ccc(CC1SC(=O)N=C1O)cc2)nc3,dyr,0 +COc3cccc(c2csc(N/N=C(\C)c1ccncc1)n2)c3,dyr,0 +COc2ccc(C(=O)\C=C\c1ccc(Cl)cc1)c(O)c2,dyr,0 +C(Nc1ccccc1)c3cc2ccccc2[nH]3,dyr,0 +COc3cccc(c2csc(NN=C1CCCCCC1)n2)c3,dyr,0 +O=C(NCc1ccccc1)c3cc2ccccc2[nH]3,dyr,0 +O=c3[nH]c2ccc(/C=C/c1ccccc1)cc2c3=O,dyr,0 +Cn2c(/C=C/c1cccc(Cl)c1)nc3n(C)c(=O)n(C)c(=O)c23,dyr,0 +Cc3ccc(C2=NN(C(N)=S)C(c1ccco1)C2)cc3,dyr,0 +NC5=NC(c2cccc(c1cccnc1F)c2)(c4ccc3OCCOc3c4)C6=NCCCN56,dyr,0 +Fc5ccc(c4cnc(NC(=O)c3ccc2c(=O)[nH]c1ccccc1[nH]c2c3)[nH]4)cc5,dyr,0 +NC5=NC(c2cccc(c1cccnc1F)c2)(c4ccc3OCOc3c4)C6=NCCCN56,dyr,0 +CN5C(N)=NC(c2cccc(c1cccnc1)c2)(c4ccc3OCCc3c4)C5=O,dyr,0 +COc4ccc([C@@]3(c2ccc(F)c(c1cccnc1F)c2)N=C(N)N(C)C3=O)cc4C,dyr,0 +O[C@H](CCN5CCN(c2ccc(c1ccccc1)cc2NC(=O)c3cccc4ccccc34)CC5)c6ccccc6,dyr,0 +CN5C(N)=NC(c2cccc(c1cccnc1)c2)(c4ccc3OCCOc3c4)C5=O,dyr,0 +COc6ccc(c5cc(=O)c4c(O)cc(O)c(c3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O)c4o5)cc6,dyr,0 +Cc1ccccc1c6cccc(CN2CCC4(CC2)N(c3cccc(F)c3)C(=O)N=C4NC5CCCCC5)c6,dyr,0 +NC4=N[C@](c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NCCCN45,dyr,0 +CC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC4(c2cccc(C(C)(C)C)c2)CCc3nc(N)ncc3C4,dyr,0 +CN5C(N)=NC(c2cccc(c1cccnc1)c2)(c4ccc3OCOc3c4)C5=O,dyr,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NCCCCCN45,dyr,0 +COc6cc5O[C@H](c4ccc(OC)c(c2c(O)cc(O)c3c(=O)cc(c1ccc(O)cc1)oc23)c4)CC(=O)c5c(O)c6C,dyr,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NOCCN45,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCCC3,dyr,0 +COc4ccc(C3(c2cccc(c1cccnc1)c2)N=C(N)N(C)C3=O)cc4C5CCCC5,dyr,0 +CCNc5cc(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC4(c3cccc(OC)c3)CCCCC4)c5,dyr,0 +CCNc5cc(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCc4ccccc34)c5,dyr,0 +CC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC4(c2cccc(C(C)(C)C)c2)CCc3n[nH]cc3C4,dyr,0 +COc4ccc(C3(c2ccc(F)c(c1cncnc1)c2)N=C(N)N(C)C3=O)cc4C,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]3(c2cccc(C(C)(C)C)c2)CC[C@H](NO)NC3,dyr,0 +C5CCN(CCC4CCc3cc(OCc2ccc(c1ccccc1)cc2)ccc3C4)CC5,dyr,0 +Fc5ccc4nc(NC(=O)c3ccc2c(=O)[nH]c1ccccc1[nH]c2c3)[nH]c4c5,dyr,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NCCN45,dyr,0 +C[C@]4(N)COCc2cc(N(c1ccccc1)S(C)(=O)=O)cc(c2)C(=O)N[C@@H](c3ccccc3)CCc5cccc(C4)c5,dyr,0 +Nc1ncccc1NCc4cc(c3ccc2cc[nH]c2c3)ccc4OCc5ccccc5,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC4(c3cccc(C2CCCC2)c3)CCCCC4,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC3,dyr,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(CCC2CC2)c3)C5=NCCCN45,dyr,0 +CN4C(N)=N[C@](c1ccncc1)(c3cccc(c2cc(F)ccc2F)c3)C4=O,dyr,0 +NC4=N[C@](c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cncnc2)c3)C5=NCCCN45,dyr,0 +O=C(Nc2ncc(c1ccncc1)[nH]2)c5ccc4c(=O)[nH]c3ccccc3[nH]c4c5,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC4(c3cccc(C2CCOC2)c3)CCCCC4,dyr,0 +NC4=NC(c1ccc(OC(F)(F)F)cc1)(c3cccc(c2cccnc2F)c3)C5=NCCCCN45,dyr,0 +O=C(Nc2cc(c1ccccc1)ccc2N4CCN(C(=O)c3ccccc3)CC4)c5cccc6ccccc56,dyr,0 +C[C@@H](NC(=O)c3cc(N(C)S(C)(=O)=O)cc(c2ccc(C(C)(N)Cc1ccccc1)o2)c3)c4ccc(F)cc4,dyr,0 +CCc4cc([C@]3(c2cccc(c1cccnc1F)c2)N=C(N)N(C)C3=O)cc(CC)n4,dyr,0 +CCc4coc5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,dyr,0 +COc4ccc(C3(c2cccc(c1cccnc1)c2)N=C(N)N(C)C3=O)cc4OC5CCCC5,dyr,0 +CCn4ccc5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,dyr,0 +C[C@@]2(N)Cc5cccc(CC[C@H](c1ccc(F)cc1)NC(=O)c4cc(COC2=O)cc(c3cccc(F)c3C#N)c4)c5,dyr,0 +CCc4c[nH]c5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCC(=O)CC3,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCNC(=O)C3,dyr,0 +CN(C1CCCCC1)C(=O)c5cccc(CN4Cc3cc(Oc2ccccc2)ccc3N=C4N)c5,dyr,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC4(c3cccc(C2CCCO2)c3)CCCCC4,dyr,0 +O=C(Nc2cc(c1ccccc1)ccc2N4CCN(Cc3ccccc3)CC4)c6cc5ccccc5oc6=O,dyr,0 +C[C@@]2(N)Cc5cccc(CC[C@H](c1ccccc1)NC(=O)c4cc(COC2=O)cc(c3ncco3)c4)c5,dyr,0 +CCNc5cc(N1CCCCS1(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCc4ccccc34)c5,dyr,0 +FC6(F)Oc5ccc(NC(=O)c1ccccc1NCc4ccnc(NC(=O)Nc3ccc2CCCc2c3)c4)cc5O6,dyr,0 +Cc3cc(N1C[C@@H]2C[C@H]1CN2)ccc3c6ccnc7c(c4cccc(O)c4)c(c5ccncc5)nn67,dyr,0 +FC(F)(F)c5cccc(C(=O)Nc4cccc(c2ncnc3sc(c1ccncc1)cc23)c4)c5,dyr,0 +O/N=C4\CCc5cc(c2cn([C@@H]1CCC[C@H](O)C1)nc2c3ccncc3)ccc45,dyr,0 +O/N=C4\CCc5cc(c2cc(C1CCNCC1)oc2c3ccncc3)ccc45,dyr,0 +FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4cc(c2ccnc(NCCCc1ncc[nH]1)c2)nn34)c5)c6,dyr,0 +CC(=O)Nc4cccc(c3cncc(Nc2ccc1COC(=O)c1c2)n3)c4,dyr,0 +Cn1cncc1c5cc4nccc(c3cccc(NC(=O)c2cccc(C(F)(F)F)c2)c3)n4n5,dyr,0 +NC(=O)c6cccc(Nc5nccc(c2[nH]c(C1CC1)nc2c4cccc(NC(=O)Cc3ccc(Cl)cc3)c4)n5)c6,dyr,0 +FC(F)(F)c5cccc(NC(=O)Nc4cccc(c2ccnc3cc(c1ccncc1)nn23)c4)c5,dyr,0 +Oc7cccc(c5c(c1ccncc1)nn6c(c4ccc(N[C@H]2CN3CCC2CC3)cc4)ccnc56)c7,dyr,0 +FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4cc(c2ccnc(NCCCN1CCCC1=O)c2)nn34)c5)c6,dyr,0 +CCOC(=O)N1C7CCC1CC(c5ccnc6c(c2ccc(Cl)c3[nH]ncc23)c(c4ccncc4)nn56)C7,dyr,0 +FC(F)(F)c5cccc(C(=O)Nc4cccc(c2ccnc3cc(N1CCOCC1)nn23)c4)c5,dyr,0 +O/N=C4\CCc5cc(c2cn(C1CCNCC1)nc2c3ccncc3)ccc45,dyr,0 +O/N=C4\CCc5cc(c2[nH]c(c1ccccc1)nc2c3ccncc3)ccc45,dyr,0 +CCOC(=O)N1C7CCC1CC(c5ccnc6c(c3ccc2cc[nH]c2c3)c(c4ccncc4)nn56)C7,dyr,0 +FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4cc(c2ccnc(NCCCN1CCCC1)c2)nn34)c5)c6,dyr,0 +CCOC(=O)N1C6CCC1CC(c4ccnc5c(c2ccc(C)c(O)c2)c(c3ccncc3)nn45)C6,dyr,0 +CS(=O)(=O)C1C6CCC1CC(c4ccnc5c(c2ccc(Cl)c(O)c2)c(c3ccncc3)nn45)C6,dyr,0 +FC(F)(F)c5cccc(C(=O)Nc4cccc(c2ccnc3cc(c1ccncc1)nn23)c4)c5,dyr,0 +CN7CCN(c6ccc(Nc5ncc4c(=O)n(c1c(C)cccc1C)c3nc2ccccc2n3c4n5)cc6)CC7,dyr,0 +O/N=C4\CCc5cc(c2nc(C1CCNCC1)[nH]c2c3ccncc3)ccc45,dyr,0 +O/N=C4\CCc5cc(c2cn(CC1CCCNC1)nc2c3ccncc3)ccc45,dyr,0 +Cc3ccc2c(Nc1ccc(Cl)cc1)nccc2c3Nc4ncccc4c5ncnc6[nH]cnc56,dyr,0 +OC(=O)[C@H]1CCCN1C(=O)N2C8CCC2CC(c6ccnc7c(c3cccc4[nH]ncc34)c(c5ccncc5)nn67)C8,dyr,0 +CN(c2ccc1c(C)n(C)nc1c2)c4ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n4,dyr,0 +O/N=C4\CCc5cc(c2cn([C@H]1CCC[C@@H]1O)nc2c3ccncc3)ccc45,dyr,0 +Oc7cccc(c5c(c1ccncc1)nn6c(c4ccc(NCC23CCN(CC2)CC3)cc4)ccnc56)c7,dyr,0 +O/N=C4\CCc5cc(c2cn(C1CCOCC1)nc2c3ccncc3)ccc45,dyr,0 +FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4cc(c2ccnc(NCCN1CCCC1)c2)nn34)c5)c6,dyr,0 +O/N=C4\CCc5cc(c2cn(CC1CCNCC1)nc2c3ccncc3)ccc45,dyr,0 +Fc4c(F)c(NC(=O)c1cccc(OC(F)(F)F)c1)cc(Oc2cccc3[nH]c(=O)[nH]c23)c4F,dyr,0 +CNc6cc(c1cccnc1Nc4c(C)ccc5c(Nc3ccc2sc(C)nc2c3)nccc45)ncn6,dyr,0 +Fc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2c4ccnc5c(c3cn[nH]c3)cnn45,dyr,0 +CN6CCN(Cc5ccc(c3cnn4c(c2cccc(NC(=O)c1cccc(C(F)(F)F)c1)c2)ccnc34)cc5)CC6,dyr,0 +FC(F)(F)c5cccc(C(=O)Nc4cccc(c2ccnc3c(c1ccoc1)cnn23)c4)c5,dyr,0 +CCOC(=O)N1C7CCC1CC(c5ccnc6c(c3ccc(c2nnco2)cc3)c(c4ccncc4)nn56)C7,dyr,0 +CN1C7CCC1CN(c6ccc(c4ccnc5c(c2ccc(Cl)c(O)c2)c(c3ccncc3)nn45)cc6)C7,dyr,0 +NC(=O)c5cccc(Nc4nccc(c1[nH]c(C(F)(F)F)nc1c3cccc(NC(=O)Cc2ccc(Cl)cc2)c3)n4)c5,dyr,0 +CCn5cc(c1ccnc2[nH]ccc12)c(c4cccc(NC(=O)NC3CCCCC3)c4)n5,dyr,0 +Cn4cc(c2ccc1C(=N\O)\CCc1c2)c(c3cccnc3)n4,dyr,0 +O/N=C4\CCc5cc(c2cc(CN1CCOCC1)oc2c3ccncc3)ccc45,dyr,0 +CN5C6Cc4cnc3c(c1ccc(Cl)c(O)c1)c(c2ccncc2)nn3c4C5CC6S(=O)(=O)c7ccccc7,dyr,0 +CNc5nccc(c2[nH]c(C1CC1)nc2c4cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c4)n5,dyr,0 +CN6CCN(c5ccc(c3cnn4c(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2F)ccnc34)cn5)CC6,dyr,0 +FC(F)(F)c6cccc(C(=O)Nc5cccc(c3ccnc4c(c2ccc(CN1CCCC1)cc2)cnn34)c5)c6,dyr,0 +CC(=O)Nc4cccc(c3cncc(Nc2cccc(c1cnco1)c2)n3)c4,dyr,0 +CCn5cc(c1ccnc2[nH]ccc12)c(c4cccc(NC(=S)Nc3ccccc3)c4)n5,dyr,0 +NS(=O)(=O)c5ccc(\N=C(S)\N=c4\ccc(=c2c1ccc(O)cc1oc3cc(O)ccc23)c(C(O)=O)c4)c(F)c5,dyr,0 +NS(=O)(=O)c5ccc(CC/N=C(S)/N=c4/ccc(=c2c1ccc(O)cc1oc3cc(O)ccc23)c(C(O)=O)c4)cc5,dyr,0 +NS(=O)(=O)c5ccc(C/N=C(S)/N=c4/ccc(=c2c1ccc(O)cc1oc3cc(O)ccc23)c(C(O)=O)c4)cc5,dyr,0 +C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc4nccc(Nc3ccc(S(N)(=O)=O)cc3)n4,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Oc4ccc3nc(S(N)(=O)=O)sc3c4,dyr,0 +CCN(Cc1cc(=O)oc2cc(Cl)ccc12)C3CC(C)S(=O)(=O)c4sc(S(N)(=O)=O)cc34,dyr,0 +NS(=O)(=O)c5ccc(NC(\S)=N/c4ccc(c2c1ccc(O)cc1oc3cc(=O)ccc23)c(C(O)=O)c4)cc5,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3,dyr,0 +C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)NCCc3ccc(S(N)(=O)=O)cc3,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)NCc3ccc(S(N)(=O)=O)cc3,dyr,0 +Cn1nc(S(N)(=O)=O)s\c1=N/S(=O)(=O)c4ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc4,dyr,0 +NS(=O)(=O)c4ccc(NS(=O)(=O)c3ccc(NCc1cc(=O)oc2cc(Cl)ccc12)cc3)cc4,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCCc3ccc(S(N)(=O)=O)cc3,dyr,0 +NS(=O)(=O)c4ccc(C[n+]2c(c1ccccc1)cccc2c3ccccc3)cc4,dyr,0 +CCc3cc(c1ccccc1)cc(c2ccccc2)[n+]3c5ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc5,dyr,0 +Cc2c1CCCCCCCCCc(c1)c(C)[n+]2c4ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc4,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc4ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc4,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)NNc3ccc(S(N)(=O)=O)cc3,dyr,0 +NS(=O)(=O)c3ccc(C(=O)NC(Cc2ccc1ccccc1c2)C(O)=O)cc3,dyr,0 +NS(=O)(=O)c3cc(S(N)(=O)=O)c(NCc1cc(=O)oc2cc(Cl)ccc12)cc3Cl,dyr,0 +NS(=O)(=O)c4ccc(Nc3nc(Oc1ccccc1)nc(Oc2ccccc2)n3)cc4,dyr,0 +NS(=O)(=O)c5nnc(NC(=O)c3nn(c1cccc(O)c1)c(c2ccccc2)c3C(=O)c4ccccc4)s5,dyr,0 +NS(=O)(=O)c4ccc(C(=O)NNC(=O)NC2c1ccccc1c3ccccc23)cc4,dyr,0 +NS(=O)(=O)c2ccc(CC/N=C(\S)NC(CO)C(O)c1ccc(N(=O)=O)cc1)cc2,dyr,0 +NS(=O)(=O)c3ccc(C(=O)NCC(=O)NC(Cc2ccc1ccccc1c2)C(O)=O)cc3,dyr,0 +NS(=O)(=O)c2ccc(C(=O)NNC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2,dyr,0 +NS(=O)(=O)c3ccc(CCNC(=O)c2cc1ccccc1oc2=O)cc3,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl,dyr,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc4ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc4,dyr,0 +Cc3cc(c1ccccc1)cc(c2ccccc2)[n+]3CCc4ccc(S(N)(=O)=O)cc4,dyr,0 +NS(=O)(=O)c4ccc(CNc3nc(Oc1ccccc1)nc(Oc2ccccc2)n3)cc4,dyr,0 +COc4ccc(S(=O)(=O)N(CC(=O)NO)OC2C1CC3CC(C1)CC2C3)cc4,dyr,0 +Cc3cc(c1ccccc1)cc(c2ccccc2)[n+]3c4ccc(S(N)(=O)=O)cc4,dyr,0 +Nc3c(C#N)c2nc1ccccc1nc2n3c4cccc(S(N)(=O)=O)c4,dyr,0 +NS(=O)(=O)c5ccc(C(=O)NNC(=O)Nc4ccc(C23CC1CC(CC(C1)C2)C3)cc4)cc5,dyr,0 +NN(\N=C(/S)NCCc1ccc(S(N)(=O)=O)cc1)c2c(F)c(F)c(F)c(F)c2F,dyr,0 +NS(=O)(=O)c3ccc(Nc2ccnc(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)n2)cc3,dyr,0 +C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,dyr,0 +C[C@H](CCC(=O)\N=c1/sc(S(N)(=O)=O)nn1C)[C@H]3CC[C@H]2C5[C@H](CC(=O)[C@@]23C)[C@@]4(C)CCC(=O)C[C@H]4CC5=O,dyr,0 +CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,dyr,0 +Fc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34)cn5,dyr,0 +O=c5c2=NCC1(CCC1)Cn2c6ccc(S(=O)(=O)N3CCC[C@H]3COc4ccccc4)cc56,dyr,0 +CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2CNC3CCCCC3)cc4c5=O,dyr,0 +CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc3cccc4ccccc34,dyr,0 +O=c5c2=NCC1(CCCCC1)Cn2c6ccc(S(=O)(=O)N3CCC[C@H]3COc4ccccc4)cc56,dyr,0 +O=c5n(CC1CCCCC1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,dyr,0 +Cc1nn(C)c(C)c1n6c(=O)c5c(C)nc4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5c6=O,dyr,0 +CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccn3)cc4c5=O,dyr,0 +CC(C)C[C@H](NC(=O)COc1ccc(C)cc1C34CC2CC(CC(C2)C3)C4)C(=O)N[C@H]5CC(=O)OC5O,dyr,0 +CC(C)C[C@H](NC(=O)Cc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +Fc5cc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34)ccn5,dyr,0 +Fc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34)cn5,dyr,0 +Fc5cccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34)n5,dyr,0 +CC(C)C[C@H](NC(=O)COc4ccc(C23CC1CC(CC(C1)C2)C3)cc4)C(=O)N[C@H]5CC(=O)OC5O,dyr,0 +CC(C)C[C@H](NC(=O)COc2cccc(c1ccccc1)c2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +O=c5c2=NCC1(CCCC1)Cn2c6ccc(S(=O)(=O)N3CCC[C@H]3COc4ccccc4)cc56,dyr,0 +CC1(C)CN=c5n(C1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3cccnc3)cc4c5=O,dyr,0 +O=c5n(Cc1ccccc1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=C(C#N)C#N,dyr,0 +COc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34)cc5,dyr,0 +COC[C@@H]1CCCN1S(=O)(=O)c4ccc3n(Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(=O)c(=O)c3c4,dyr,0 +Brc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2cccnc2)ccc34)cc5,dyr,0 +CC(C)C[C@H](NC(=O)CCSc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc4ccc3ccccc3c4,dyr,0 +Cc1nn(C)c(C)c1n5c(=O)c4c(C)nc3ccc(S(=O)(=O)N2CCOCC2)cc3c4c5=O,dyr,0 +O=c5n(Cc1ccncc1)c4ccc(S(=O)(=O)N2CCC[C@H]2COc3ccccc3)cc4c5=O,dyr,0 +Cc1ccccc1n5c(=O)c4c(C)nc3ccc(S(=O)(=O)N2CCOCC2)cc3c4c5=O,dyr,0 +OC(=O)C[C@H](NC(=O)c2cncc(S(=O)(=O)NCc1ccccc1)c2)C(=O)CSCc3ccc(F)cc3,dyr,0 +FCCn5cc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccc(F)cc2F)ccc34)nn5,dyr,0 +CC(C)C[C@H](NC(=O)CSc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc4ccc(c3ccccc3)cc4,dyr,0 +FCCOc5ccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34)cc5,dyr,0 +CC(C)C[C@H](NC(=O)CCOc2ccc1ccccc1c2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)C[C@H](NC(=O)COc2ccc(Cc1ccccc1)cc2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +Fc5cccc(Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34)n5,dyr,0 +COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c5ccc4nc(C)c3c(=O)n(c2c(C)nn(C)c2C)c(=O)c3c4c5,dyr,0 +CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)C(NC(=O)COc2ccc1ccccc1c2C(O)=O)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(C)C[C@H](NC(=O)COc1ccccc1Cc2ccccc2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@H]2c3cccc(O)c3,dyr,0 +O=c4[nH]c3ccc(S(=O)(=O)N1CCCC1CNc2ccccc2)cc3c4=O,dyr,0 +Cn3c(=O)c(=O)c4cc(S(=O)(=O)N1CC[C@H]1COc2ccccc2)ccc34,dyr,0 +O=C(CCC(=O)Nc2ccc1c(=O)[nH]c(=O)c(=O)c1c2)NCc3ccccc3,dyr,0 +Cn3c(=O)c(=C(C#N)C#N)c4cc(S(=O)(=O)N1CCC[C@H]1COc2ccccc2)ccc34,dyr,0 +CCOc3cccc(NC(=O)CCC(=O)Nc2ccc1c(=O)[nH]c(=O)c(=O)c1c2)c3,dyr,0 +O=C(Nc1cccc2c(=O)[nH]c(=O)c(=O)c12)c3cccc(N(=O)=O)c3,dyr,0 +CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c2ccccc2)C(=O)N[C@H]3CC(=O)OC3O,dyr,0 +COC[C@@H]1CCCN1S(=O)(=O)c5ccc4n(Cc3ccc(C2CO2)cc3)c(=O)c(=O)c4c5,dyr,0 +O=c4[nH]c3ccc(S(=O)(=O)N1CCCC1CSc2ccccc2)cc3c4=O,dyr,0 +COC(=O)[C@@]1(O)C[C@H]5O[C@]1(C)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,dyr,0 +O=c1[nH]c(=O)c6c1c3c2ccccc2ccc3c5[nH]c4ccccc4c56,dyr,0 +Fc1ccc6c(c1)[nH]c7c4n3CCNCc2cccc(c23)c4c5c(=O)[nH]c(=O)c5c67,dyr,0 +OCC2CCc1cccc6c1n2c7c4[nH]c3cc(F)ccc3c4c5c(=O)[nH]c(=O)c5c67,dyr,0 +Cn6ccc7ccc5c3n2CC(CO)Cc1cccc(c12)c3c4c(=O)[nH]c(=O)c4c5c67,dyr,0 +Clc6ccc5C[C@H](NCc4cc(NC(=O)Nc2cccc3C(=O)N1CCC[C@@H]1c23)[nH]n4)Cc5c6,dyr,0 +O=c1[nH]c(=O)c7c1c3c2ccccc2[nH]c3c6n5CCCCNCc4cccc(c45)c67,dyr,0 +Cn6ccc7ccc5c3[nH]c2c(CCNC1CCC(O)CC1)cccc2c3c4c(=O)[nH]c(=O)c4c5c67,dyr,0 +COc6ccc(c4[nH]nc5c3cccc(NC(=O)NNC(=O)c2ccc1ccccc1c2)c3c(=O)c45)cc6,dyr,0 +C[C@@H]1C[C@H]4CN1CCn3nc2c(cccc2c3O)c6nc5c(O4)cccc5nc6O,dyr,0 +Oc1ccc5c(c1)[nH]c6c3ccc2cc[nH]c2c3c4c(=O)[nH]c(=O)c4c56,dyr,0 +O=C(Cc1cccc2ccccc12)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,dyr,0 +Cn6ccc7ccc5c3[nH]c2c(CCN1CCC(C(N)=O)CC1)cccc2c3c4c(=O)[nH]c(=O)c4c5c67,dyr,0 +Cn6ccc7ccc5c3[nH]c2cc(OCc1ccccc1)ccc2c3c4c(=O)[nH]c(=O)c4c5c67,dyr,0 +O=C(Cc2ccc(c1ccccc1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,dyr,0 +Cn2c1ccccc1c6c2c4n(CC(O)CO)c3ccccc3c4c5c(=O)[nH]c(=O)c56,dyr,0 +CN4CC[C@H](c2c(O)cc(O)c3c(=O)cc(c1ccccc1Cl)oc23)[C@H](O)C4,dyr,0 +O=C(Cc2ccc(c1ccncc1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,dyr,0 +O=C(Cc2ccc1ccccc1c2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,dyr,0 +Nc3nc2ccc(C(=O)c1c(F)cccc1Cl)cn2c3C(=O)c4c(F)cccc4F,dyr,0 +Nc3nc2ccc(C(=C)c1c(F)cccc1F)cn2c3C(=O)c4c(F)cccc4F,dyr,0 +COc6ccc(c4[nH]nc5c3cccc(NC(=O)NNC(=O)c1cccc2ccccc12)c3c(=O)c45)cc6,dyr,0 +N(c2cccc(c1cocn1)c2)c5nccc(c3cnn4ncccc34)n5,dyr,0 +CN4CCN(c2cc(C)cc3c(=O)c(O)c(c1ccc(O)c(O)c1)oc23)CC4,dyr,0 +Oc1cccc3c1cc4[nH]c(=O)c5cc2OCOc2c3c45,dyr,0 +Cn6ccc7ccc5c3[nH]c2c(CCN1CCC[C@H]1CO)cccc2c3c4c(=O)[nH]c(=O)c4c5c67,dyr,0 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(NS(=O)(=O)c1ccccc1)c2)[nH]n3)cc4,dyr,0 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NNC(=O)c1ccccc1O)c2c(=O)c34)cc5,dyr,0 +N[C@H](CCc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,dyr,0 +N[C@H](CNc3ncc(c2ccc1cncnc1c2)s3)Cc4ccc(C(F)(F)F)cc4,dyr,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Cc2ccccc2)nc3c45,dyr,0 +Nc3nc2ccc(C(=O)c1c(F)cccc1F)cn2c3C(=S)c4c(F)cccc4F,dyr,0 +NC(=O)C5CCN(CC(=O)Nc3cccc4c2[nH]nc(C1CCCCC1)c2c(=O)c34)CC5,dyr,0 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)Cc1ccc(N)cc1)c2c(=O)c34)cc5,dyr,0 +Cc3cnc(Nc2cccc1CCCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,dyr,0 +Cn3c(=O)[nH]c4ccc(c2cnc(NC[C@@H](N)Cc1ccc(C(F)(F)F)cc1)s2)cc34,dyr,0 +Cc3ccc(F)c(C(=O)n2nc(Nc1ccc(S(N)(=O)=O)cc1)nc2C)c3F,dyr,0 +Clc1cccc(Cl)c1C(=O)c5ccc4nc(Nc3ccc(S(=O)(=O)NC(=O)c2ccccc2)cc3)cn4c5,dyr,0 +N[C@H](CNc3ncc(c2ccc1NC(=O)Cc1c2)s3)Cc4ccc(C(F)(F)F)cc4,dyr,0 +CN5CCN(CCOc4cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c1c(Cl)cccc1Cl)cn23)c(F)c4)CC5,dyr,0 +O=C(Cc2ccc(N1CCCCC1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,dyr,0 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCc1cccnc1)cc23)cc4,dyr,0 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(CN1CCOCC1)c2)ncc3CC(C)(C)c45,dyr,0 +COc6cc(c5ccc4c(c3nc2c(N1CCN(C)CC1)cccc2[nH]3)n[nH]c4c5)ccc6O,dyr,0 +c1cc(c(cc1C(=O)NCCCNC(=O)c2ccc(c(c2)O)O)O)O,dyr,0 +c1c(c(c(cc1/C=C\2/C(=O)/C(=C/c3cc(c(c(c3)N(=O)=O)O)O)/CC2)O)O)N(=O)=O,dyr,0 +c1c(cc(c(c1O)O)Cl)C(=O)NC23CC4CC(C2)CC(C4)C3,dyr,0 +c1ccc(cc1)C(=O)/C=C/c2cc(c(c(c2)O)O)N(=O)=O,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)C(=O)NC23CC4CC(C2)CC(C4)C3,dyr,0 +Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)N(=O)=O,dyr,0 +c1c(cc(c(c1C#N)O)O)C(=O)NC23CC4CC(C2)CC(C4)C3,dyr,0 +c1ccc(cc1)COC(=O)c2c(c3cc(c(c(c3s2)N(=O)=O)O)O)Cl,dyr,0 +c1ccc(cc1)CC(=O)c2cc(c(c(c2)O)O)N(=O)=O,dyr,0 +c1ccc(cc1)CCCC(=O)c2ccc(c(c2N(=O)=O)O)O,dyr,0 +c1ccc(cc1)CC(=O)c2ccc(c(c2N(=O)=O)O)O,dyr,0 +c1ccc(cc1)CCCCC(=O)c2ccc(c(c2N(=O)=O)O)O,dyr,0 +COc1cc(cc(c1OC)OC)C(=O)/C=C/c2cc(c(c(c2)O)O)N(=O)=O,dyr,0 +c1c2c(c(c(c1O)O)N(=O)=O)sc(c2Cl)C(=O)OCc3coc(=O)o3,dyr,0 +C/C(=C\c1cc(c(c(c1)O)O)N(=O)=O)/C(=O)C,dyr,0 +CC(C)C(=O)OC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CCCC(=O)OC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CC(C)OC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CC(C)C(C(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl)N,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)CCCCC(=O)O,dyr,0 +CC(=O)C(=Cc1cc(c(c(c1)O)O)N(=O)=O)C(=O)C,dyr,0 +CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,dyr,0 +CC(C)C(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CN(C)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,dyr,0 +CCCCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CCCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +c1c2c(c(c(c1O)O)N(=O)=O)sc(c2Cl)C(=O)O,dyr,0 +CCCNC(=O)c1cc(c(c(c1)O)O)O,dyr,0 +COC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CCCC(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,dyr,0 +CCOC(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)C=C(C#N)C#N,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)C(=O)O,dyr,0 +CC(=O)c1cc(c(c(c1)O)O)N(=O)=O,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)N(=O)=O,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)CO,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)Cl,dyr,0 +c1c(cc(c(c1C=O)O)O)C=O,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)C=O,dyr,0 +c1c(cc(c(c1N(=O)=O)O)O)C#N,dyr,0 +CC(C)(C)C(=O)C(Cc3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)c4ccc(S(C)(=O)=O)cc4,dyr,0 +CC(=O)C(Cc3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)c4ccc(S(C)(=O)=O)cc4,dyr,0 +CC(C)(c4cc(c2cccc(c1cccc(S(C)(=O)=O)c1)c2)c3ncccc3c4)S(C)(=O)=O,dyr,0 +O=C(NCc1cccc2ccccc12)c4cc(c3ccncc3)nc5ccccc45,dyr,0 +CC(C)(c4cc(c2cccc(c1ccc(S(C)(=O)=O)cc1)c2)c3ncccc3c4)S(C)(=O)=O,dyr,0 +CC(C)(c4cc(c2cccc(c1ccncc1)c2)c3ncccc3c4)S(C)(=O)=O,dyr,0 +CN(c3ccc2c(C)n(Cc1ccccc1)nc2c3)c5ccnc(Nc4cccc(S(N)(=O)=O)c4)n5,dyr,0 +CC(C)(c4cc(c2cccc(c1cccnc1)c2)c3ncccc3c4)S(C)(=O)=O,dyr,0 +O=C(NCc1cccc2ccccc12)c4cc(c3cccnc3)nc5ccccc45,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6C(F)(F)F,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccnc(N)n1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +NCc5ccc(F)c(C4CCN(C(=O)c3cccc(c2nc(c1cccs1)no2)c3)CC4)c5,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +CCn3c(C)c(C)c4cc(n1ccccc1=O)nc(NCc2c(C)cccc2C)c34,dyr,0 +Cc1cccc(C)c1CNc3cc(c2ccccn2)cn4c(C)c(C)nc34,dyr,0 +Cc5cc(C)c4nc(c1ccncc1)cc(C(=O)Nc3ccc2ccccc2c3)c4c5,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +CN(c2ccc1c(C)n[nH]c1c2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,dyr,0 +Cc5noc(C(=C/c3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)/c4ccc(S(C)(=O)=O)cc4)n5,dyr,0 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)c5,dyr,0 +CC(C)(c5cc(c3cccc(\C=C(\c1ccc(S(C)(=O)=O)cc1)c2ncno2)c3)c4ncccc4c5)S(C)(=O)=O,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccnc(NCCO)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +OC(=O)c1ccccc1NC(=O)CCc2noc4c2ccc3cc(O)ccc34,dyr,0 +Cc3cc(Br)cc4[nH]c(c2c(N[C@H](CO)Cc1ccccc1)cc[nH]c2=O)nc34,dyr,0 +CC(C)Cn3c(=O)n(C)c(=O)c4c(S(=O)(=O)[C@@H]1CC[C@H](O)C1)c(Cc2ccccc2C(F)(F)F)sc34,dyr,0 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(N[C@H](CO)Cc2ccccc2)cc[nH]c3=O)nc45,dyr,0 +Brc5ccc4nc(c1ccncc1)cc(C(=O)Nc3ccc2ccccc2c3)c4c5,dyr,0 +Cc3cn(Cc1ccc(Cl)cc1Cl)c4c(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc(F)cc34,dyr,0 +CCCCc4ccc(S(=O)(=O)Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)cc4,dyr,0 +Oc2oc1ccccc1c(=O)c2Cc4c(O)oc3ccccc3c4=O,dyr,0 +OC(=O)c1ccccc1NC(=O)CCc4ccc3c(ccc2[nH]ncc23)c4,dyr,0 +OC(=O)c1ccccc1NC(=O)CCc3ccc(c2ccc(O)cc2Cl)cc3,dyr,0 +CCn5cc(c1ccnc2[nH]ccc12)c(c4cccc(NC(=O)Nc3cccc(OC)c3)c4)n5,dyr,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccc4)N5,dyr,0 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+CC(O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2,gria2,0 +C[C@]23CN(C(=O)C1CC1)C[C@](C)(O2)[C@H]5[C@@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C5=O,gria2,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnn(C)n2)cc3S4(=O)=O,gria2,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnc(C)o2)cc3S4(=O)=O,gria2,0 +CNC(=O)c1ccc3c(c1)C(=O)c2ccc(C(=O)NC)cc2S3(=O)=O,gria2,0 +O=C(Nc1ccccc1Cc2ccccc2)c4cc3ccccc3oc4=O,gria2,0 +NC(=O)[C@@H]1CCCN1Cc3cc(=O)oc4cc(OCc2ccccc2)ccc34,gria2,0 +CS(=O)(=O)c3ccc(NC(=O)c2cc1ccccc1oc2=O)cc3,gria2,0 +FC(F)(F)c4ccc(c3cc2c(=O)c1ccccc1c2nn3)cc4,gria2,0 +O=C(NCc1ccccc1)c4cc3ccc(OCc2ccccc2)cc3oc4=O,gria2,0 +CNCc3cc(=O)oc4cc(OCc2ccc1OCOc1c2)ccc34,gria2,0 +Cc4cc3c(=O)c2ccc(OCc1ccccc1)cc2c3nn4,gria2,0 +Cn4c(N\N=C(\C=C\c1cccc(Cl)c1)c2ccccc2)nc3ccccc3c4=O,gria2,0 +Fc3nc(F)c(F)c(NC(=O)c2cc1ccccc1oc2=O)c3F,gria2,0 +Clc3cccc(COc2ccc(C1=NN(CCC#N)C(=O)CO1)cc2)c3,gria2,0 +Oc3ccc2c(=O)cc(c1ccccc1)oc2c3,gria2,0 +Oc3ccc(c2coc1cc(O)ccc1c2=O)cc3,gria2,0 +C[C@@H](N3CCc2cc(OCc1cccc(F)c1)ccc2C3)C(N)=O,gria2,0 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+Cc3ccc2C(=O)C[C@@H](c1ccccc1)Oc2c3,gria2,0 +COc2ccc(C(=O)\C=C\c1ccc(Cl)cc1)c(O)c2,gria2,0 +COCC(O)COc2ccc(OCc1cccc(C(F)(F)F)c1)cc2C(C)=O,gria2,0 +Cn2c(/C=C/c1cccc(Cl)c1)nc3n(C)c(=O)n(C)c(=O)c23,gria2,0 +Cc3c(C)c2ccc(OCc1ccc(F)cc1)cc2oc3=O,gria2,0 +O=c3[nH]c2cc(/C=C/c1ccccc1)ccc2c3=O,gria2,0 +Cc3cc2c(=O)c1ccc(OCCCC(F)(F)F)cc1c2nn3,gria2,0 +Cc3c(C)c2ccc(OCc1ccccn1)cc2oc3=O,gria2,0 +Cc2c(OCC(Br)=C)ccc3c1CCCCc1c(=O)oc23,gria2,0 +FC(F)(F)CCCOc2ccc1c(=O)c(=O)c(=O)c1c2,gria2,0 +O=c3[nH]c2ccc(/C=C/c1ccccc1)cc2c3=O,gria2,0 +CN3C2N=C(\C=C\c1ccc(Cl)c(Cl)c1)N(C)C2C(=O)N(C)C3=O,gria2,0 +S=c3sc(c2ccc(OCc1ccccc1)cc2)nn3CCC#N,gria2,0 +COc6ccc(c5cc(=O)c4c(O)cc(O)c(c3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O)c4o5)cc6,gria2,0 +Fc5ccc(c4cnc(NC(=O)c3ccc2c(=O)[nH]c1ccccc1[nH]c2c3)[nH]4)cc5,gria2,0 +O=C(Nc2ncc(c1ccncc1)[nH]2)c5ccc4c(=O)[nH]c3ccccc3[nH]c4c5,gria2,0 +C[C@@]2(N)Cc5cccc(CC[C@H](c1ccc(F)cc1)NC(=O)c4cc(COC2=O)cc(c3cccc(F)c3C#N)c4)c5,gria2,0 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+Cn4c1cccc(C(N)=O)c1c5ncnc(N3CCN(CCc2ccc(F)c(F)c2)CC3)c45,hdac2,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccnc3)ccc4o5,hdac2,0 +Fc1ccccc1c5ccc4N=C(c3cccc(n2ccnc2)c3)CC(=O)Nc4c5,hdac2,0 +Cc5cc(c1ncsc1Cl)c4cccc(OCc2c(C)ccnc2Cn3cccc(C(F)(F)F)c3=O)c4n5,hdac2,0 +CC(C)c5c(c2nnc(N1CCC(N)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,hdac2,0 +COc4cccc(c3cn(Cc1c(F)cccc1C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c3=O)c4F,hdac2,0 +Oc4ccc(c3ccc2C(c1ccncc1)CCCc2c3)cc4O,hdac2,0 +CC(C)c5c(c2nnc(N1CCN(C)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,hdac2,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,hdac2,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc(c1nnc(C)o1)cc2C)c3)cc4)CC5,hdac2,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2NC(=O)c3cccnc3,hdac2,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C[C@H]3COC(=O)N3)cc4)ncc5c6=O,hdac2,0 +CN6CCN(c5ccc(Nc4cc3n(c2ccc1CCCc1c2)cc(C(N)=O)c(=O)c3cn4)cc5)CC6,hdac2,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2ccc1CCCc1c2)c3n4)c5)C6,hdac2,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,hdac2,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,hdac2,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCNC(=O)C3)cc4)ncc5c6=O,hdac2,0 +CN6CCN(Cc5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,hdac2,0 +COc4ccc(COc3ccc(COc2nc(c1cnn(C)c1)cnc2N)cc3OC)cc4,hdac2,0 +CN6CCN(c5cccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)c5)CC6,hdac2,0 +COc4ccc(COc3ncc(COc2nc(c1cnn(C)c1)cnc2N)cc3OC)cc4,hdac2,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(N3CCNCC3)cc4)ncc5c6=O,hdac2,0 +COc4ccc(COc3cnc(COc2nc(c1cnn(C)c1)cnc2N)cc3OC)cc4,hdac2,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCCCC1)cc2)ccc3c4Nc5ccccc5,hdac2,0 +CCONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,hdac2,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1ccncc1c2)c3)cc4)CC5,hdac2,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCOCC1)cc2)ccc3c4Nc5ccccc5,hdac2,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc4c5=O,hdac2,0 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+O=C6N=CC=C7N=C(c4ccc(CN3CCC(c2n[nH]c(c1ccccn1)n2)CC3)cc4)C(c5ccccc5)=CC67,ital,0 +CC(C)Cc6nc(c1ccccc1)c(c5ccc(CN4CCC(n2c(O)nc3ccccc23)CC4)cc5)nc6O,ital,0 +CSc6ncc5cc(c1ccccc1)c(c4ccc(CNCCc3n[nH]c(c2ccccc2)n3)cc4)nc5n6,ital,0 +Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)c(N)nc3c4ccoc4C)cc56,ital,0 +O=c6[nH]ccc7nc(c4ccc(CN3CCC(c2nnc(c1cnccn1)[nH]2)CC3)cc4)c(c5ccccc5)cc67,ital,0 +Oc7nnc8c6cc(c1ccccc1)c(c5ccc(CN4CCC(c3n[nH]c(c2ccccn2)n3)CC4)cc5)nc6ccn78,ital,0 +Cc5n[nH]c6cnc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,ital,0 +Cn6nc(N)c7cc(c1ccccc1)c(c5ccc(CN4CCC(n2c(=O)[nH]c3ccccc23)CC4)cc5)nc67,ital,0 +C5CN(Cc4ccc(c2nc1cccnc1cc2c3ccccc3)cc4)CCC5c7n[nH]c(c6ccccn6)n7,ital,0 +Nc7nnc8c6cc(c1ccccc1)c(c5ccc(CN4CCC(n3cnc(c2ccccn2)c3)CC4)cc5)nc6ccn78,ital,0 +C/C(c2cc(CNC(=O)C1CNCCN1)c[nH]2)=c3/c(=O)[nH]c4ccc(NC(N)=O)cc34,ital,0 +CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,ital,0 +Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c(C#N)[nH]c2ccccc12)c(N)nc3c4ccoc4C)nc56,ital,0 +NCc4cccc(c3c[nH]c(\C=c1/c(=O)[nH]c2ccc(NC(N)=O)cc12)c3)c4,ital,0 +CC(C)CC6=NC(c1ccccc1)=C(c5ccc(CN4CCC(n2c(O)nc3ccccc23)CC4)cc5)NC6O,ital,0 +Cc4cccc5c(CC(O)=O)nn(Cc3nc2c(ccc1ccccc12)s3)c(=O)c45,ital,0 +CC(C)c4c(O)c(O)c6c(=O)oc5c(c1c(C)cc2c(C(C)C)c(O)c(O)c3c(=O)oc1c23)c(C)cc4c56,ital,0 +O=C1CC5(C(=O)N1)C(=O)N(Cc3nc2ccccc2s3)C(=O)c4ccccc45,ital,0 +Oc4ccc(S(=O)(=O)c2oc1ccccc1c2c3ccccc3)nn4,ital,0 +OC(=O)Cc3ccc2C(=O)c1ccccc1COc2c3,ital,0 +OC(=O)Cn5nc2c(CCc1ccccc12)c(Cc4nc3cc(C(F)(F)F)ccc3s4)c5=O,ital,0 +OC(=O)Cc4nn(Cc2nc1ccccc1s2)c(=O)c5cc3ccccc3cc45,ital,0 +O=C4Cc3ccc2C(=O)c1ccccc1CCc2c3O4,ital,0 +COc4c(O)c(Cc1ccccc1)c3oc(c2ccc(O)c(O)c2)cc(=O)c3c4O,ital,0 +Fc1cc(Br)ccc1CN4C(=O)c2ccccc2[C@@]3(CC(=O)NC3=O)C4=O,ital,0 +Fc4ccc3c1ccc(F)cc1C2(CC(=O)NC2=O)c3c4,ital,0 +OC(=O)Cn4cc(Cc2nc1c(F)c(F)cc(F)c1s2)c5ccc(c3ccccc3)cc45,ital,0 +Fc4ccc(CN2CC1(NC(=O)NC1=O)c3cc(F)ccc23)cc4,ital,0 +OC(=O)Cn4cc(Cc2nc1c(F)c(F)cc(F)c1s2)c5cc(Oc3ccccc3)ccc45,ital,0 +OC(=O)Cn4nc3n(Cc1ccccc1)c2ccccc2n3c(=O)c4=O,ital,0 +Clc3cc1c(OCCC12NC(=O)NC2=O)c4ccccc34,ital,0 +Fc4ccc3c1ccc(F)cc1C2(NC(=O)NC2=O)c3c4,ital,0 +OC(=O)Cc3nn(Cc2nc1cc(F)cc(F)c1s2)c(=O)c4CCCCc34,ital,0 +Fc4ccc3c1ccc(F)cc1C2(CC(=O)NS2(=O)=O)c3c4,ital,0 +OC(=O)Cn4c(c1ccccc1)c(Cc3nc2c(F)c(F)cc(F)c2s3)c5ccccc45,ital,0 +OC(=O)Cc3nn(Cc1ccc(Br)cc1F)c(=O)c4cc2ccccc2cc34,ital,0 +O=C1CC4(C(=O)N1)C(=O)N(CCc2ccccc2)C(=O)c3cccn34,ital,0 +CCOC(=O)C4=C(O)C(=O)N(C2c1ccccc1c3ccccc23)C4,ital,0 +OC(=O)Cc3nn(Cc2ncc(c1ccccc1)o2)c(=O)c4ccccc34,ital,0 +Cc1c(CC(O)=O)c3cccc2cccc(c1=O)c23,ital,0 +OC(=O)Cn4cc(Cc2nc1c(F)c(F)cc(F)c1s2)c5cc(OCc3ccccc3)ccc45,ital,0 +O=c4[nH]c(=O)c(=C/c3ccc2oc(c1ccccc1)cc(=O)c2c3)/s4,ital,0 +Clc5ccc4N(Cc2nc1ccccc1s2)CC3(NC(=O)NC3=O)c4c5,ital,0 +OC(=O)Cc3nn(Cc2nc1cc(F)cc(F)c1o2)c(=O)c4ccccc34,ital,0 +Cc4ccc3n(CC(O)=O)c(C)c(c1ccnc2c(C)cccc12)c3c4,ital,0 +Oc3ccc(S(=O)(=O)c2ccc1ccccc1c2)nn3,ital,0 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+CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,kif11,1 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,kif11,1 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,kif11,1 +CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,kif11,1 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,kif11,1 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,kif11,1 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(C[C@H](F)CN)c3ccccc3,kif11,1 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,kif11,1 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,kif11,1 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,kif11,1 +CCNC(=O)[C@H]6O[C@@H](n4cnc5c(NCC(c1ccccc1)c2ccccc2)nc(N[C@@H]3CCC[C@H]3O)nc45)[C@H](O)[C@@H]6O,kif11,0 +Clc6ccc5nc(NC(=O)C(c1ccccc1)c2ccccc2)n4nc(c3ccco3)nc4c5c6,kif11,0 +OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O,kif11,0 +Nc4nc(c1ccccc1)c3oc2ccccc2c3n4,kif11,0 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+O=C(NCc1cccc2ccccc12)c4cc(c3cccnc3)nc5ccccc45,mk14,0 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,mk14,0 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCc2ccccn2)cc[nH]c3=O)nc45,mk14,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccnc(NCCO)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,mk14,0 +O=C(NCc1cccc2ccccc12)c4cc(c3ccncc3)nc5ccccc45,mk14,0 +FC(F)(F)c1ccccc1c3cccc(c2c[nH]cn2)c3,mk14,0 +CN(c3ccc2c(C)n(Cc1ccccc1)nc2c3)c5ccnc(Nc4cccc(S(N)(=O)=O)c4)n5,mk14,0 +OC(=O)c1ccccc1NC(=O)CCc3ccc(c2ccc(O)cc2Cl)cc3,mk14,0 +CC(C)(C)c5ccc(S(=O)(=O)N4CC(CCc1ccccc1)N(Cc2c[nH]cn2)c3ccccc3C4)cc5,mk14,0 +Oc2oc1ccccc1c(=O)c2Cc4c(O)oc3ccccc3c4=O,mk14,0 +CC(C)C[C@@H](OCc1ccccc1)[C@H](NC(=O)c3cc2ccccc2cc3NC(=O)Nc4c(C)cc(C)cc4C)C(O)=O,mk14,0 +Brc5ccc4nc(c1ccncc1)cc(C(=O)Nc3ccc2ccccc2c3)c4c5,mk14,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccnc(N)n1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,mk14,0 +CC(C)(c4cc(c2cccc(c1ccc(S(C)(=O)=O)cc1)c2)c3ncccc3c4)S(C)(=O)=O,mk14,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,mk14,0 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(N[C@H](CO)Cc2ccccc2)cc[nH]c3=O)nc45,mk14,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccc4)N5,mk14,0 +CN(c2ccc1c(C)n[nH]c1c2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,mk14,0 +CCCCc4ccc(S(=O)(=O)Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)cc4,mk14,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,mk14,0 +Cc2oc(c1ccc(Cl)cc1)nc2CCOc5cccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)c5,mk14,0 +CC(C)(c4cc(c2cccc(c1cccnc1)c2)c3ncccc3c4)S(C)(=O)=O,mk14,0 +CC4CCC([C@H](NC(=O)c2cc1ccccc1cc2NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)C(O)=O)CC4,mk14,0 +Cc2ccc(NC(=O)c1cccc(C(C)(C)C#N)c1)cc2C(=O)Nc3cncc(Cl)c3,mk14,0 +CCN(CC(O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl,mk14,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)c5,mk14,0 +Cc5noc(C(=C/c3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)/c4ccc(S(C)(=O)=O)cc4)n5,mk14,0 +CC(C)(C)C(=O)C(Cc3cccc(c1cc(C(C)(C)S(C)(=O)=O)cc2cccnc12)c3)c4ccc(S(C)(=O)=O)cc4,mk14,0 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+O=C(NCc1cccc2ccccc12)c4cc(c3ccncc3)nc5ccccc45,pgh2,0 +O=C(NCc1cccc2ccccc12)c4cc(c3cccnc3)nc5ccccc45,pgh2,0 +OC(=O)c1ccccc1NC(=O)CCc2noc4c2ccc3cc(O)ccc34,pgh2,0 +COc4ccc(Cc2cc1cc(OC)ccc1cc2c3cccnc3)cc4,pgh2,0 +FC(F)(F)c1ccccc1c3cccc(c2c[nH]cn2)c3,pgh2,0 +Cc3ccc(S(=O)(=O)Nc1ccnn1c2ccccc2)cc3,pgh2,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccc4)N5,pgh2,0 +Cc4cc(C)c(NC(=O)Nc2cc1ccccc1cc2C(=O)N[C@@H](C3CCCCC3)C(O)=O)c(C)c4,pgh2,0 +Cc1cccc(C)c1CNc3cc(c2ccccn2)cn4c(C)c(C)nc34,pgh2,0 +Cc3cc(Br)cc4[nH]c(c2c(N[C@H](CO)Cc1ccccc1)cc[nH]c2=O)nc34,pgh2,0 +CCc2oc1ccccc1c2C(=O)c3cc(C)c(O)c(C)c3,pgh2,0 +O=C(Nc1ccccc1)c3cc(c2ccncc2)nc4ccccc34,pgh2,0 +Oc3ccc(c2cc(c1cccc(O)c1)cs2)cc3,pgh2,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)c5,pgh2,0 +C[C@H]1C[C@@H]1Cn3c(C)c(C)c4cnnc(OCc2ccc(F)cc2)c34,pgh2,0 +CC(C)CS(=O)(=O)N3CC[C@H](N(Cc1ccccc1C(F)(F)F)c2ccc(C#N)c(Cl)c2)C3,pgh2,0 +CCCS(=O)(=O)N3CC[C@H](N(Cc1ccccc1C(F)(F)F)c2ccc(C#N)c(Cl)c2)C3,pgh2,0 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+COc1ccc4c(c1)C(=O)c3ccc(c2nnn(C)n2)cc3S4(=O)=O,pnph,0 +O=C(NCc1ccccc1)c4cc3ccc(OCc2ccccc2)cc3oc4=O,pnph,0 +Cn4c(N\N=C(\C=C\c1cccc(Cl)c1)c2ccccc2)nc3ccccc3c4=O,pnph,0 +O=C(NC1CCCCC1)c3cc2ccccc2oc3=O,pnph,0 +Cc3cccc(COc2nc1n(C)c(=O)n(C)c(=O)c1n2C)c3,pnph,0 +O=N(=O)c4cccc(c3nnc2c(=O)c1ccccc1c2n3)c4,pnph,0 +Oc3ccc2c(=O)cc(c1ccccc1)oc2c3,pnph,0 +COc4cccc(c3csc(N/N=C/c1c[nH]c2ccccc12)n3)c4,pnph,0 +CC(C)c3noc(COc2ccc1c(C)c(C)c(=O)oc1c2)n3,pnph,0 +CC(=O)N2N=C(c1ccc(O)cc1)CC2c3ccc(C)cc3,pnph,0 +FC(F)(F)c4ccc(c3cc2c(=O)c1ccccc1c2nn3)cc4,pnph,0 +CC(C)c3nc(COc2ccc1c(C)c(C)c(=O)oc1c2)cs3,pnph,0 +Oc3ccc(c2coc1cc(O)ccc1c2=O)cc3,pnph,0 +O=c3[nH]c2ccc(/C=C/c1ccccc1)cc2c3=O,pnph,0 +Oc3ccc2c(c1ccccc1)cc(=O)oc2c3,pnph,0 +Cc3ccc2C(=O)C[C@@H](c1ccccc1)Oc2c3,pnph,0 +CNCc3cc(=O)oc4cc(OCc2ccc1OCOc1c2)ccc34,pnph,0 +C[C@@H](N3CCc2cc(OCc1cccc(F)c1)ccc2C3)C(N)=O,pnph,0 +Cc3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)o3,pnph,0 +CC(C)c3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)s3,pnph,0 +Cc4c(C)c3ccc(OCc2cc(C1CC1)on2)cc3oc4=O,pnph,0 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+N[C@@H](Cn4c(=O)c(c2ccc(COC(=O)C1CC1)cc2)cn(Cc3c(F)cccc3C(F)(F)F)c4=O)c5ccccc5,pparg,0 +O[C@@H]5[C@@H](COC(=O)\C=C\c1ccc(O)cc1)O[C@@H](Oc4c(c2ccc(O)cc2)oc3cc(O)cc(O)c3c4=O)[C@H](O)[C@H]5O,pparg,0 +C[C@@H]5CN(Cc4ccc(c1ccccc1C(=O)N3CCC(Cc2ccc(F)cc2)CC3)cc4)C[C@H](C)N5,pparg,0 +Cc5cnc(c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)[nH]5,pparg,0 +COc5ccc(N4[C@H](C(O)=O)[C@H](Cc3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4=O)cc5,pparg,0 +COc6cccc(Cn4c(=O)n(C3CCN(C(=O)C2CCN(Cc1ccncc1)CC2)CC3)c5ccccc45)c6,pparg,0 +Cc4cc(N1CCN(CCCF)CC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,pparg,0 +Cc5cc(N1CCC2(CC1)OCCO2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,pparg,0 +Clc4cccc(C(=O)c2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,pparg,0 +Oc7ccc6[nH]cc(C[C@H](NC(=O)c4ccc3n(C1CCCCC1)c(c2ccoc2)nc3c4)c5cscn5)c6c7,pparg,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccnc3)ccc4o5,pparg,0 +Cc5cccc(NC(=O)Nc4ccc(c2csc3c(c1cccnc1)cnc(N)c23)cc4)c5,pparg,0 +COc5cccc(CCN(Cc1ccccc1c3ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc3)C(=O)NC4CCCCC4)c5,pparg,0 +CC(C)c5c(c2nnc(N1CCC(N)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,pparg,0 +Cc5cc(C)n(CC(NC(=O)NC3CCN(Cc2ccn(c1ccc(C(F)(F)F)cc1)c2)CC3)c4ccccc4)n5,pparg,0 +O=C1C4CCN1c2ccccc2c6cccc(Oc5cc(Cn3cncc3CN4)ccc5C#N)c6,pparg,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3cccn(=O)c3)ccc4o5,pparg,0 +Cc1cc(C(N)=O)c5c(n1)n(C)c4c(N3CCN(CCc2ccc(F)c(F)c2)CC3)ncnc45,pparg,0 +Clc4cccc(Cc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,pparg,0 +Fc1ccccc1c5ccc4N=C(c3cccc(n2ccnc2)c3)CC(=O)Nc4c5,pparg,0 +Clc4cccc(Oc2cc(Cc1ccc(=O)[nH]n1)cc3ccoc23)c4,pparg,0 +Cc4cnc(CNc3cc(c1ccccc1)nc(c2ccncc2)n3)nc4,pparg,0 +Oc6ccc(c5cc(=O)c4c(O)cc(O)c(c3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)c4o5)cc6,pparg,0 +FC(F)(F)c5ccc(n4ccc(CN3CCC(NC(=O)NC(Cn1ccnc1)c2ccccc2)CC3)c4)cc5,pparg,0 +CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc3nc2cccnc2n3C5(c4ccccc4)CC5,pparg,0 +CC(C)c5c(c2nnc(N1CCN(C)CC1)o2)cn6ncnc(Nc4cc(C(=O)NC3CC3)c(F)cc4F)c56,pparg,0 +Cc5n[nH]c6ccc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,pparg,0 +CC(C)(C)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4,pparg,0 +COCC(=O)O[C@]4(CCN(C)CCCc2nc1ccccc1[nH]2)CCc3cc(F)ccc3[C@@H]4C(C)C,pparg,0 +O=S(=O)(Nc3ccc2CCN(Cc1cc[nH]n1)CCc2c3)c5ccc(c4ccccc4)cc5,pparg,0 +COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccncc1)cccc2c3)c4cc5OC,pparg,0 +FC(F)(F)c5ccc(n4ccc(CN3CCC(NC(=O)NC(Cn1cncn1)c2ccccc2)CC3)c4)cc5,pparg,0 +CC(C)Cn4c(=O)n(C)c(=O)c5c(C(=O)N1CC[C@@H](O)C1)c(Cc2cncc3ccccc23)sc45,pparg,0 +CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc45,pparg,0 +CN5CCC(CCOc4cn3ncnc(Oc2ccc1[nH]c(C)cc1c2F)c3c4C)CC5,pparg,0 +Cc3cccc4[nH]c(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)nc34,pparg,0 +FC(F)(F)c1ccccc1OC4CCN(c3ccc(n2ccnc2)nn3)CC4,pparg,0 +COc5cccc([C@@H]4CCO[P@](=O)(COc2cc(C)c(C)c3Cc1scnc1c23)O4)c5,pparg,0 +CC(C)Nc5nnc(c4cn3ncnc(Nc2cc(C(=O)NC1CC1)c(F)cc2F)c3c4C(C)C)o5,pparg,0 +Fc3cc(N2C[C@H](Cn1ccnn1)OC2=O)ccc3c5ccc(C(=O)Cn4ccnc4)nc5,pparg,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,pparg,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(CCS(=O)(=O)NC(C)=O)cc3)ncc4c5=O,pparg,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,pparg,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C[C@H]3COC(=O)N3)cc4)ncc5c6=O,pparg,0 +CC(C)(C)c6cc(NC(=O)Nc5ccc(c1cn4c(n1)sc3cc(OCCN2CCOCC2)ccc34)cc5)no6,pparg,0 +Cc5cccc(NC(=O)Nc4ccc(c3cnc2c(c1cnn(C)c1)ccn2c3N)cc4)c5,pparg,0 +CN6CCN(Cc5ccc4c(Cc3c(c2csc(C#CCOc1ccccc1)c2)n[nH]c34)c5)CC6,pparg,0 +CN(c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc1ncccc1c2)c3)c4)S(C)(=O)=O,pparg,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(OC)nc3)ncc4c5=O,pparg,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc(c1nnc(C)o1)cc2C)c3)cc4)CC5,pparg,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCNC(=O)C3)cc4)ncc5c6=O,pparg,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2ccc1CCCc1c2)c3n4)c5)C6,pparg,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CN3CCOCC3)cc4)ncc5c6=O,pparg,0 +CN6CCN(Cc5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,pparg,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(NCc3ccccc3)ncc4c5=O,pparg,0 +Nc3n[nH]c4nccc(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)c34,pparg,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,pparg,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2cnc1CCCc1c2)c3n4)c5)C6,pparg,0 +CC(C)(C)c4cc(NC(=O)Nc3ccc(NC(=O)c2cc1ccccc1cn2)cc3)no4,pparg,0 +FC(F)(F)c4cccc(Nc2noc3c(C(=O)Nc1cncnc1)c(Cl)ccc23)c4,pparg,0 +CCONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,pparg,0 +CC3CC(C)(C)Nc4c(C)cc(c1cccc2[nH]ccc12)c(Cl)c34,prgr,1 +CC3=CC(C)(C)Nc4cc2Cc1cc(F)ccc1c2c(F)c34,prgr,1 +CC3CC(C)(C)Nc4c(C)cc(c1cccc2cc[nH]c12)c(Cl)c34,prgr,1 +O=C3N(c1ccc(C#N)cc1)C(=O)C2(CCCCC2)c4ccccc34,prgr,1 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(N(=O)=O)c1)cc23,prgr,1 +CC4(c1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,prgr,1 +CC3(C(=O)Nc1nncs1)CC5(C)c2ccccc2C3c4ccccc45,prgr,1 +CC3(C(=O)Nc1nccs1)CC5(C)c2ccccc2C3c4ccccc45,prgr,1 +CC3CC(C)(C)Nc4cc2Cc1ccccc1c2cc34,prgr,1 +O=C3N(c1ccc(C#N)cc1)C(=O)C2(CCCC2)c4ccccc34,prgr,1 +CC3CC(C)(C)Nc4c(C)cc(c1c[nH]c2ccccc12)c(Cl)c34,prgr,1 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3C4CCCCC4,prgr,1 +Fc4cc(C#N)cc(c3ccc2NC(=O)C1(CCCC1)c2c3)c4,prgr,1 +CC3CC(C)(C)Nc4ccc2c(COc1c(F)cc(F)cc12)c34,prgr,1 +SC3=Nc2ccc(c1csc(C#N)c1)cc2C34CCCCC4,prgr,1 +CC3(C)OCC(=O)Nc2ccc(c1cccc(F)c1)cc23,prgr,1 +CC3=CC(C)(C)Nc4cc2[nH]c1ccccc1c2cc34,prgr,1 +CC4(Cc1ccccc1)C(=O)Nc3ccc(c2cccc(Cl)c2)cc34,prgr,1 +CC4Nc2ccc(c1cc(F)cc(C#N)c1)cc2C(C)(c3ccccc3)O4,prgr,1 +SC3=Nc2ccc(c1ccc(C#N)o1)cc2C34CCCCC4,prgr,1 +CC3(C)OCC(=S)Nc2ccc(c1cc(F)cc(F)c1)cc23,prgr,1 +CC3=CC(C)(C)Nc4cc2oc1ccccc1c2cc34,prgr,1 +CC4Nc2ccc(c1sc(C#N)cc1C)cc2C3(CCCCC3)O4,prgr,1 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3C4CCCC4,prgr,1 +O=C4COC1(CCCCC1)c3cc(c2ccc(C#N)[nH]2)ccc3N4,prgr,1 +CC3=CC(C)(C)Nc4cc2c(=O)c1cccc(F)c1c2cc34,prgr,1 +CC3CC(C)(C)Nc4c(C)cc(c2cc1ccccc1[nH]2)c(Cl)c34,prgr,1 +Fc4ccc(c3ccc2[nH]c(=S)n(C1CCCC1)c2c3)cc4Cl,prgr,1 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCCC[C@H]1Nc2cc3n4,prgr,1 +Cc3cccc(c2ccc1C(=N\O)\CC(C)(C)c1c2)c3,prgr,1 +Fc5ccc(N4NC(C=O)C3CCCC(Cc2ccc1ccccc1c2)C34)cc5,prgr,1 +Sc3nc2ccc(c1cccc(N(=O)=O)c1)cc2n3Cc4ccccc4,prgr,1 +SC4=Nc2ccc(c1cccc(C#N)c1)cc2C3(CCCCC3)O4,prgr,1 +CC3(C)OC(=O)Nc2ccc(c1cc(F)cc(Cl)c1)cc23,prgr,1 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3c4ccccc4,prgr,1 +COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc3ccc2c(=O)onc(C)c2c3)C(F)(F)F,prgr,1 +SC3=Nc2ccc(c1cccc(Cl)c1)cc2C34CCCC4,prgr,1 +Cc3noc(=O)c4ccc(NC(=O)C(O)(CC(C)(C)c2cccc1CCOc12)C(F)(F)F)cc34,prgr,1 +Fc4cc(C#N)cc(c3ccc2[nH]c(=S)n(C1CCC1)c2c3)c4,prgr,1 +CCC(=O)[C@@]4(C)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2CC[C@@]34C,prgr,1 +SC3=Nc2ccc(c1coc(C#N)c1)cc2C34CCCCC4,prgr,1 +Cn1c(C#N)ccc1c4ccc2c(CCCC2(O)c3ccccc3)c4,prgr,1 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3C4CCC4,prgr,1 +CC3=CC(C)(C)Nc4ccc2c(Cc1ccccc12)c34,prgr,1 +Cn1c(C#N)ccc1c4cc(F)c3NC(=O)C2(CCCC2)c3c4,prgr,1 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nnc(C)o3,prgr,1 +CN3CC(=O)Nc2ccc(c1ccc(F)c(Cl)c1)cc2C3(C)C,prgr,1 +CC2=CC(C)(C)Nc3cc1nc(O)cc(C(F)(F)F)c1cc23,prgr,1 +CC1(C)CC(=C)c5c(N1)ccc4c2ccccc2OC(c3ccc(Cl)cc3)c45,prgr,1 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3cc(C)no3,prgr,1 +CC2=CC(C)(C)Nc3ccc(c1ccc(N(=O)=O)s1)cc23,prgr,1 +CC3Nc2ccc(c1cc(F)cc(C#N)c1)cc2C(C)(C)O3,prgr,1 +CC2CC(C)(C)Nc3cc1nc(O)cc(C(F)(F)F)c1cc23,prgr,1 +CC3(C)C(=O)Nc2ccc(c1cc(F)cc(C#N)c1)cc23,prgr,1 +CC3(C)C(S)=Nc2ccc(c1cccc(Cl)c1)cc23,prgr,1 +CC3(CC=C)OC(S)=Nc2ccc(c1cccc(Cl)c1)cc23,prgr,1 +Cn1c(C#N)ccc1c4cc(F)c3NC(=O)C2(CCCCC2)c3c4,prgr,1 +CC2=NCC(=O)Nc3ccc(c1ccc(F)c(Cl)c1)cc23,prgr,1 +CCC4(c1ccccc1)OC(=O)N(C)c3ccc(Nc2cccc(Cl)c2)cc34,prgr,1 +CCC3(CC)C(=O)N(c1ccc(C#N)cc1)C(=O)c2ccccc23,prgr,1 +CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)C(F)(F)F)c3cc(F)ccc3O,prgr,1 +Clc4cccc(c3ccc2NC(=O)C1(CCC1)c2c3)c4,prgr,1 +CC3=CC(C)(C)Nc4ccc2c1ccccc1oc2c34,prgr,1 +Clc4cccc(c3ccc2NC(=O)C1(CC1)c2c3)c4,prgr,1 +COc1ccc(F)cc1C(C)(C)CC(O)(CNc3ccc2C(=O)OCc2c3)Cc4ccccc4,prgr,1 +Cc4ccc3Cc2c(c1ccccc1)nc(N)nc2c3c4,prgr,0 +Cc4ccc(c3nn2c(N)nc1ccc(Cl)cc1n2c3=O)cc4,prgr,0 +Cc3c(C)c2c(N)nc(c1ccccc1)nc2n3c4ccccc4,prgr,0 +Nc4nc(c1ccco1)c3ncn(Cc2ccc(C(F)(F)F)cc2F)c3n4,prgr,0 +Nc4nc(c1ccccc1)c3oc2ccccc2c3n4,prgr,0 +Nc4ccc(n3nc2c(N)nc1ccccc1n2c3=O)cc4,prgr,0 +Nc5nc(c1ccccc1)c4c(=O)c3cccc(CN2CCCCC2)c3c4n5,prgr,0 +Nc4nc(c1cc[nH]n1)c3cnn(Cc2ccccc2F)c3n4,prgr,0 +CCCCNC(=O)c3cc(N)c2c(=O)c1ccccc1c(=O)c2c3N,prgr,0 +Nc3nc(c1ccccc1)nc(c2ccccc2)c3C#N,prgr,0 +Nc3nc1ccc(Cl)cc1c4nc(c2ccco2)nn34,prgr,0 +Cc4ccc3Cc2c(C1CCC(Br)O1)nc(N)nc2c3c4,prgr,0 +Nc4nc(c1ccco1)c3ccn(Cc2ccccc2F)c3n4,prgr,0 +Nc4nc(c1ccccc1)c3c(=O)c2ccccc2c3n4,prgr,0 +C#CCOc3nc(c1ccccc1)nc4sc2CCCc2c34,prgr,0 +Nc4nc2n(Cc1ccc(F)cc1)ncc2c5nc(c3ccco3)nn45,prgr,0 +C#CCOc3nc(c1ccccc1)nc4sc2CCCCc2c34,prgr,0 +Nc4ccc(Cn2nnc3c(c1ccco1)nc(N)nc23)cc4F,prgr,0 +Nc5nc(c1ccco1)c4ncn(Cc3cc2OCOc2cc3Cl)c4n5,prgr,0 +Nc5nc(c1ccccc1)c4c(=O)c3cccc(CN2CCOCC2)c3c4n5,prgr,0 +Nc4nc(c1ccccn1)c3cnn(Cc2ccccc2F)c3n4,prgr,0 +Nc5nc(c1ccco1)c4nnn(Cc3ccc2[nH]nnc2c3)c4n5,prgr,0 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+COc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OC,prgr,0 +COc4cc3Cc2c(Nc1cccc(F)c1)[nH]nc2c3cc4OC,prgr,0 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(C(=O)N2CCS(=O)(=O)CC2)cc3)nc45,prgr,0 +CN4C(=O)N(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)Cc5cnc(Nc3ccc(C)nc3)nc45,prgr,0 +CC(C)(C)n2nc(c1ccc(Cl)cc1)c3c(N)ncnc23,prgr,0 +CC(C)(C)N2CN(c1ccc(Cl)cc1)C(N)=c3cnnc23,prgr,0 +C7CCN(C6CCN(c5ccc4[nH]c(c2n[nH]c3ccc(NCc1ccccc1)cc23)nc4c5)CC6)CC7,prgr,0 +Nc3nc(N)c2c(Nc1cccc(Cl)c1)[nH]nc2n3,prgr,0 +O=C(Nc6ccc5[nH]nc(c4nc3cc(N2CCC(N1CCCCC1)CC2)ccc3[nH]4)c5c6)c7ccco7,prgr,0 +CN4C(=O)N(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)Cc5cnc(Nc3ccccc3)nc45,prgr,0 +Nc2[nH]cnc3nnc(Nc1cccc(Cl)c1)c23,prgr,0 +NCCCn3ccc4c(c2ccnc(Nc1cccc(OC(F)(F)C(F)F)c1)n2)cccc34,prgr,0 +CCCCNc2nc(SC)nc3n(CC(Cl)c1ccc(F)cc1)ncc23,prgr,0 +Nc2nc(Nc1ccc(S(N)(=O)=O)cc1)nn2C(=O)c3c(F)cccc3F,prgr,0 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)C4CCCCC4,prgr,0 +Ic3ccc(n2[nH]c(=O)/c(=C/c1ccccc1)c2=O)cc3,prgr,0 +Nc2[nH]cnc3nnc(c1ccc(Cl)cc1)c23,prgr,0 +FC(F)(F)c3cc(NC(=O)Nc2ccc(OCCN1CCOCC1)cc2)ccc3Cl,prgr,0 +Cc5cc(c1cccc2[nH]ccc12)cc6nnc(Nc4ccc(S(=O)(=O)NCCN3CCCC3)cc4)nc56,prgr,0 +C7CCN(C6CCN(c5ccc4[nH]c(c2n[nH]c3ccc(NCc1ccco1)cc23)nc4c5)CC6)CC7,prgr,0 +Cc2ccc(C(=O)Nc1cc(C(F)(F)F)on1)cc2\C=C\n4cnc5c(NC3CC3)ncnc45,prgr,0 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(CCCN2CCCC2)cc3)nc45,prgr,0 +COc4ccc(CC(CO)n2cc(c1cccc(O)c1)c3c(N)ncnc23)cc4,prgr,0 +Cc2ccc(C(=O)Nc1cc(C(F)(F)F)on1)cc2C#Cn4cnc5c(NC3CC3)cccc45,prgr,0 +CCSc4nc(Nc1cccc(Cl)c1)c3cnn(CC(Cl)c2ccccc2)c3n4,prgr,0 +C6CCN(C5CCN(c4ccc3[nH]c(c1[nH]nc2ccccc12)nc3c4)CC5)CC6,prgr,0 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)c4cccnc4,prgr,0 +CC(C)(C)NC(=O)Nc6ccc5[nH]nc(c4nc3cc(N2CCC(N1CCCCC1)CC2)ccc3[nH]4)c5c6,prgr,0 +C7CCN(C6CCN(c5ccc4[nH]c(c2[nH]nc3ccc(Oc1ccccc1)cc23)nc4c5)CC6)CC7,prgr,0 +Cc3cc(c1cc(O)ccc1Cl)cc4nnc(Nc2ccc(S(N)(=O)=O)cc2)nc34,prgr,0 +c1n[nH]cc1c4cnc3ncc(c2cn[nH]c2)n3c4,prgr,0 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)c4ccncc4,prgr,0 +Cc4cc(c1c(Cl)cccc1Cl)cc5nnc(Nc3ccc(OCCN2(=O)CCCC2)cc3)nc45,prgr,0 +O=C(Nc2nnc(COc1ccccc1)s2)c3cccs3,prgr,0 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(C(=O)NCCN2CCCC2)cc3)nc45,prgr,0 +CSc4nc(N1CCCCC1)c3cnn(CC(Br)c2ccccc2)c3n4,prgr,0 +O=C(Nc2ccc(N1CCOCC1)cc2)\C=C\c5ccc(\C=c4/oc3ccccc3[nH]c4=O)s5,prgr,0 +OC(=O)CN3C(=O)[C@@H](N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)CCc4ccccc34,prgr,0 +OC(=O)CN2C(=O)[C@@H](N[C@@H](Cc1ccccc1)C(O)=O)CCc3ccccc23,prgr,0 +OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](S)Cc4ccccc4,prgr,0 +C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)N3CCC[C@H]3C(O)=O,prgr,0 +CC(=O)SC(CC(=O)N1CCCC1C(O)=O)C(=O)c3ccc(c2ccccc2)cc3,prgr,0 +OC(=O)CN2CCCCCCC(NC(CCc1ccccc1)C(O)=O)C2=O,prgr,0 +C[C@@H]([C@H](SC(C)=O)C(=O)c1cccc2ccccc12)C(=O)N3CCC[C@H]3C(O)=O,prgr,0 +OC(=O)CN2C(=O)[C@@H](NC(CCc1ccccc1)C(O)=O)CSc3ccccc23,prgr,0 +Oc2ccc(C(=O)\C=C\c1ccc(O)c(O)c1)c(O)c2,prgr,0 +OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c3cccc4ccccc34,prgr,0 +C[C@H](CS)C(=O)N3[C@@H](SCc2ccc1ccccc1c2)CC[C@H]3C(O)=O,prgr,0 +CC(=O)SC(CC(=O)N1CCCC1C(O)=O)C(=O)c2cccc(C(F)(F)F)c2,prgr,0 +OC(=O)CN2C(=O)[C@H](N[C@@H](CCc1ccccc1)C(O)=O)Cc3ccccc23,prgr,0 +OC(=O)CN2C(=O)[C@@H](N[C@@H](CSc1ccccc1)C(O)=O)CCc3ccccc23,prgr,0 +C[C@H](CS)C(=O)N3[C@@H](SCc1cccc2ccccc12)CC[C@H]3C(O)=O,prgr,0 +OC(=O)CN3Cc1ccccc1CC(N[C@H](CCc2ccccc2)C(O)=O)C3=O,prgr,0 +CC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N2CCC[C@H]2C(O)=O,prgr,0 +CC(CSC(=O)c1ccccc1)C(=O)N3[C@H]2CCCC[C@H]2C[C@H]3C(O)=O,prgr,0 +C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N2[C@H](C(O)=O)Cc3ccccc23,prgr,0 +C[C@H](CS)C(=O)N3Cc2[nH]c1ccccc1c2CC3C(O)=O,prgr,0 +OC(=O)CN2C(=O)[C@@H](N[C@@H](COCc1ccccc1)C(O)=O)CCc3ccccc23,prgr,0 +CC(=O)SC(CC(=O)N1CCCC1C(O)=O)C(=O)c3ccc2ccccc2c3,prgr,0 +OC(=O)CN2C(=O)[C@@H](N[C@@H](CSCc1ccccc1)C(O)=O)CCc3ccccc23,prgr,0 +OC(=O)[C@H]2Cc1ccccc1CCCCCC[C@H](CS)C(=O)N2,prgr,0 +OC(=O)C2CCc1ccccc1N2C(=O)CC[C@@H](NC(=O)OCc3ccccc3)C(O)=O,prgr,0 +Cc3ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc1cccc2ccccc12)C(O)=O)cc3,prgr,0 +C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N2CCCC2C(O)=O,prgr,0 +C[C@H](CSC(=O)c1ccccc1)C(=O)N3C[C@@H](Sc2ccccc2)C[C@H]3C(O)=O,prgr,0 +OC(=O)CN2CCCCCC(NC(CCc1ccccc1)C(O)=O)C2=O,prgr,0 +OC(=O)CN(C1CCCC1)C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(O)=O,prgr,0 +OC(=O)[C@@H]2C[C@@H](C1CCCCC1)CN2C(=O)CP(O)(=O)CCCCc3ccccc3,prgr,0 +CC(C(CS)C(=O)NC(Cc1ccccc1)C(O)=O)c2ccccc2,prgr,0 +CC(NC(CCc1cccc2ccccc12)C(O)=O)C(=O)N3CCCC3C(O)=O,prgr,0 +C[C@H](C[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2C(C(O)=O)Cc3ccccc23,prgr,0 +CC3CSC(=O)C2Cc1ccccc1N2C3=O,prgr,0 +OC(=O)C1CCCN1C(=O)C2CCCC2SC(=O)c3ccccc3,prgr,0 +CCOC(=O)C(CCc1ccccc1)S(=O)C(C)C(=O)N3C2CCCCC2CC3C(O)=O,prgr,0 +CCc3ccc2N(C(=O)C(C)CSC(=O)c1ccccc1)C(C(O)=O)Cc2c3,prgr,0 +CC(=O)SC(CC(=O)N1CCCC1C(O)=O)C(=O)c3ccc2CCCc2c3,prgr,0 +CC2CCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N2CC(O)=O,prgr,0 +CC(NC(CCc1ccccc1)C(O)=O)C(=O)N3Cc2ccccc2C3C(O)=O,prgr,0 +OC(=O)[C@@H](CCC(=O)N1[C@H](C(O)=O)Cc2ccccc12)NC(=O)Nc3ccccc3,prgr,0 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+s1ccc(NS(c2ccc(cc2)Cl)(=O)=O)c1C(=O)O,tgfr1,0 +S(=O)(c1c(C(=O)O)scc1)(NCc2ccccc2)=O,tgfr1,0 +C(CS(=O)(=O)O)CSc1sc2ccccc2n1,tgfr1,0 +S(Nc1ccc(C(=O)O)cc1)(c2ccsc2C(=O)[O-])(=O)=O,tgfr1,0 +S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(=O)O)(=O)=O,tgfr1,0 +c1ccc(cc1)[C@H]2C(=O)N(C(=O)O2)CC(=O)[O-],tgfr1,0 +CSCCC(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O,tgfr1,0 +S(Nc1cc(Cl)c(Cl)cc1)(c2c(scc2)C(OC)=O)(=O)=O,tgfr1,0 +s1c(C(=O)O)c(S(=O)(Nc2ccc(Cl)cc2)=O)cc1,tgfr1,0 +S(=O)(=O)(c1c(C(=O)O)scc1)Nc2ccc(Br)cc2,tgfr1,0 +c1ccc(cc1)c2[nH]c(cn2)C(=O)[O-],tgfr1,0 +CCc1c([nH]n(c1=O)c2[n-]nnn2)C,tgfr1,0 +C1=C[C@H]2[C@@H](C=C1)C(=O)C(=O)C=C2S(=O)(=O)[O-],tgfr1,0 +S(Nc1c(N(=O)=O)cccc1)(c2c(scc2)C(=O)O)(=O)=O,tgfr1,0 +c1cccc2nc(sc12)SCCC(=O)O,tgfr1,0 +CC(C)CNC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])C=C2,tgfr1,0 +C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O,tgfr1,0 +Cc1nc2ccc(cc2s1)P(=O)([O-])[O-],tgfr1,0 +C1CC[C@H]([C@H](C1)c2[nH]c(nn2)S)C(=O)[O-],tgfr1,0 +c1ccc(c(c1)C(=O)[O-])S(=O)(=O)N,tgfr1,0 +CC(=O)Nc1c(ccs1)C(=O)[O-],tgfr1,0 +FC(F)(F)c5ccc4sc1ccccc1n(CC(=O)c2cccc3ccccc23)c4c5,tgfr1,0 +COc1ccccc1\C=c4/oc2ccc(F)cc2c5ccc3NC(C)(C)C=C(C)c3c45,tgfr1,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ncccc2C)c3c45,tgfr1,0 +CC4C(=O)C(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2cccc(F)c2)c3c45,tgfr1,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccco2)c3c45,tgfr1,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccsc2)c3c45,tgfr1,0 +FC(F)(F)CN2[C@H](Cc1ccccc1)COc3c2ccc4[nH]c(=O)cc(C(F)(F)F)c34,tgfr1,0 +C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC=C4n5cnc6ccccc56,tgfr1,0 +COc4c(O)ccc5o\c(=C/c1cccc(C)c1)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,tgfr1,0 +Fc4cccc(C(CC(=O)c2ccc(c1ccccc1)cc2)Nc3ccc(N(=O)=O)cc3)c4,tgfr1,0 +FC(F)(F)c5cccc(N4C(=O)[C@H]3C1C=CC([C@@H]2C[C@H]12)[C@H]3C4=O)c5,tgfr1,0 +C[C@]4(O)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2C=C[C@@]34C,tgfr1,0 +CC(O)(CS(=O)(=O)c1ccc(F)cc1)c3cc2cc(Cl)c(C(F)(F)F)cc2[nH]3,tgfr1,0 +COc3c(C(=O)OC(F)(F)F)ccc4oc(=O)c2c(ccc1[nH]c(=O)cc(C)c12)c34,tgfr1,0 +Oc4cc(C(F)(F)F)c3cc2C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNc2cc3n4,tgfr1,0 +CC(O)(CSc1ccc(Cl)c(Cl)c1)c3cc2cc(Cl)c(C(F)(F)F)cc2[nH]3,tgfr1,0 +CC3CC(C)(C)Nc4c(C)cc(c1cc(F)c(F)c2cc[nH]c12)c(Cl)c34,tgfr1,0 +Cc3cc(=O)[nH]c4ccc2c(COc1cccc(CO)c12)c34,tgfr1,0 +Oc3cccc4c(=O)oc2c(ccc1[nH]c(=O)cc(C(F)(F)F)c12)c34,tgfr1,0 +C[C@]12CCC(=O)C=C1CCC3C2CC[C@@]4(C)C3CC=C4n5cnc6ccccc56,tgfr1,0 +Cn3c(=O)cc(C(F)(F)F)c4cc2[C@H]1CCCC[C@H]1Nc2cc34,tgfr1,0 +C[C@]12CC[C@H](O)CC1=CCC3C2CC[C@@]4(C)C3CC=C4c5cncnc5,tgfr1,0 +Oc2cccc3oc(c1ccccc1)cc(=O)c23,tgfr1,0 +O=C3[C@H]2C1CC(C=C1)[C@H]2C(=O)N3c5ccc4ccccc4c5,tgfr1,0 +O=C3[C@H]2C1CCC(C1)[C@H]2C(=O)N3c5ccc4ccccc4c5,tgfr1,0 +FC(F)(F)c3cc(=O)[nH]c4cc2OCCN(Cc1ccccc1)c2cc34,tgfr1,0 +FC(F)(F)CN3[C@H](Cc1ccccc1)COc4cc2[nH]c(=O)cc(C(F)(F)F)c2cc34,tgfr1,0 +CC3=CC(C)(C)Nc4ccc2c1cc(F)ccc1o/c(=C\Br)c2c34,tgfr1,0 +Fc5ccc(OC(=O)N1C[C@@H]2C[C@H]1[C@H]4N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C4=O)cc5,tgfr1,0 +C[C@]45CC[C@H]3[C@@H](C(CCCCCCCC(=O)N1CCCCC1)C[C@H]2CC(=O)CC[C@@]23C)[C@@H]4CC[C@@H]5O,tgfr1,0 +CC(C)N4C(=O)[C@]1(C)O[C@@](C)([C@@H]3[C@H]1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C3=O)C4=O,tgfr1,0 +CC3CC(C)(C)Nc4ccc2c(COc1ccc(N(=O)=O)cc12)c34,tgfr1,0 +CC3(C)OC(=O)Nc2ccc(c1ccc(F)c(Cl)c1)cc23,tgfr1,0 +Fc4cccc(C(CC(=O)c2ccc(N1CCOCC1)cc2)Nc3ccc(N(=O)=O)cc3)c4,tgfr1,0 +FC(F)(F)c4cccc(N3C(=O)[C@H]2C1CCCC(CC1)[C@H]2C3=O)c4,tgfr1,0 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(C#N)c1)cc23,tgfr1,0 +CN5C4CCC3C2CCC1(CCCO1)C2(C)CCC3C4(C)C=CC5=O,tgfr1,0 +CC34CCC1C(CCC2=CC(=O)CCC12)C3CC[C@@]45CCCO5,tgfr1,0 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCCC[C@H]1Nc2cc3n4,tgfr1,0 +O=C3[C@H]2C1CCC(C=C1)[C@H]2C(=O)N3c4ccc(N(=O)=O)c5ccccc45,tgfr1,0 +CN(Cc1ccccc1)C(=O)CCCCCCCC4C[C@H]2CC(=O)CC[C@]2(C)[C@H]5CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]45,tgfr1,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@H]4O,tgfr1,0 +CC(O)(COC(=O)c1ccccc1C(F)(F)F)c3cc2cc(N(=O)=O)c(C(F)(F)F)cc2[nH]3,tgfr1,0 +CC(C)C(C)\C=C\C(C)C2CCC3C(=C/C=C1/C[C@@H](O)CCC1=C)/CCCC23C,tgfr1,0 +C[C@]45CC[C@H]3[C@@H](C(CCCCCCCC(=O)N1CCCC1)C[C@H]2CC(=O)CC[C@@]23C)[C@@H]4CC[C@@H]5O,tgfr1,0 +FC(F)(F)C3=CC(=O)NC2C=C(NCc1ccccc1)C=CC23,tgfr1,0 +O=C3[C@H]2C1CCC(O1)[C@H]2C(=O)N3c4ccc(N(=O)=O)c5ccccc45,tgfr1,0 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCCC[C@@H]1CNc2cc3n4,tgfr1,0 +FC(F)(F)c3cc(=O)[nH]c4ccc2c(OCc1ccccc12)c34,tgfr1,0 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCC[C@H]1CNc2cc3n4,tgfr1,0 +Cn4c(N\N=C(\C=C\c1cccc(Cl)c1)c2ccccc2)nc3ccccc3c4=O,tgfr1,0 +FC(F)(F)c4ccc(c3cc2c(=O)c1ccccc1c2nn3)cc4,tgfr1,0 +O=C(Nc1ccccc1Cc2ccccc2)c4cc3ccccc3oc4=O,tgfr1,0 +CCn4nnc(c3ccc2c(=O)c1cc(O)ccc1oc2c3)n4,tgfr1,0 +O=N(=O)c4cccc(c3nnc2c(=O)c1ccccc1c2n3)c4,tgfr1,0 +Cc4cc3c(=O)c2ccc(OCc1ccccc1)cc2c3nn4,tgfr1,0 +O=N(=O)c4cccc(c3nnc2c1ccccc1c(=O)c2n3)c4,tgfr1,0 +O=C(NCc1ccccc1)c4cc3ccc(OCc2ccccc2)cc3oc4=O,tgfr1,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnc(C)o2)cc3S4(=O)=O,tgfr1,0 +COc4cccc(c3csc(N/N=C/c1c[nH]c2ccccc12)n3)c4,tgfr1,0 +NC(=O)[C@@H]1CCCN1Cc3cc(=O)oc4cc(OCc2ccccc2)ccc34,tgfr1,0 +CNC(=O)c1ccc3c(c1)C(=O)c2ccc(C(=O)NC)cc2S3(=O)=O,tgfr1,0 +COc1ccc4c(c1)C(=O)c3ccc(c2nnn(C)n2)cc3S4(=O)=O,tgfr1,0 +Cc3cc2c(=O)c1ccc(OCCCC(F)(F)F)cc1c2nn3,tgfr1,0 +Fc3nc(F)c(F)c(NC(=O)c2cc1ccccc1oc2=O)c3F,tgfr1,0 +Cc4c(C)c3ccc(OCc2cc(C1CC1)on2)cc3oc4=O,tgfr1,0 +Cn2c(/C=C/c1cccc(Cl)c1)nc3n(C)c(=O)n(C)c(=O)c23,tgfr1,0 +Cc3c(C)c2ccc(OCc1ccc(F)cc1)cc2oc3=O,tgfr1,0 +CS(=O)(=O)c3ccc(NC(=O)c2cc1ccccc1oc2=O)cc3,tgfr1,0 +CC(C)c3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)s3,tgfr1,0 +COCC(O)COc2ccc(OCc1cccc(C(F)(F)F)c1)cc2C(C)=O,tgfr1,0 +Cc3ccc2C(=O)C[C@@H](c1ccccc1)Oc2c3,tgfr1,0 +Cc3cccc(COc2nc1n(C)c(=O)n(C)c(=O)c1n2C)c3,tgfr1,0 +CC(C)c3noc(COc2ccc1c(C)c(C)c(=O)oc1c2)n3,tgfr1,0 +COc3ccc(C(=O)\C=C\c2ccc(OCc1ccccc1)cc2)cc3,tgfr1,0 +CNCc3cc(=O)oc4cc(OCc2ccc1OCOc1c2)ccc34,tgfr1,0 +O=c3[nH]c2cc(/C=C/c1ccccc1)ccc2c3=O,tgfr1,0 +C[C@@H](N3CCc2cc(OCc1cccc(F)c1)ccc2C3)C(N)=O,tgfr1,0 +Oc3ccc2c(=O)cc(c1ccccc1)oc2c3,tgfr1,0 +O=c3[nH]c2ccc(/C=C/c1ccccc1)cc2c3=O,tgfr1,0 +Oc3ccc(c2coc1cc(O)ccc1c2=O)cc3,tgfr1,0 +CC(=O)N2N=C(c1ccc(O)cc1)CC2c3ccc(C)cc3,tgfr1,0 +Cc3c(C)c2ccc(OCc1ccccn1)cc2oc3=O,tgfr1,0 +CC(C)c3nc(COc2ccc1c(C)c(C)c(=O)oc1c2)cs3,tgfr1,0 +Oc3ccc2c(c1ccccc1)cc(=O)oc2c3,tgfr1,0 +Cc1c(OCC(Br)=C)ccc3c1oc(=O)c2ccccc23,tgfr1,0 +COc2ccc(C(=O)\C=C\c1ccc(Cl)cc1)c(O)c2,tgfr1,0 +Cc3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)o3,tgfr1,0 +COc3cccc(c2cc1cc(C)ccc1oc2=O)c3,tgfr1,0 +O=C3CSC(c2ccc(OCc1ccccc1)cc2)CN3,tgfr1,0 +Cc2c(OCC(Br)=C)ccc3c1CCCCc1c(=O)oc23,tgfr1,0 +FC(F)(F)CCCOc2ccc1c(=O)c(=O)c(=O)c1c2,tgfr1,0 +Clc3cccc(COc2ccc(C1=NN(CCC#N)C(=O)CO1)cc2)c3,tgfr1,0 +O=C(NCc1ccccc1)c3cc2ccccc2[nH]3,tgfr1,0 +CN(CCc1ccccc1)C(=O)c3cc2ccccc2n3C,tgfr1,0 +O=c3oc(c2ccc(OCc1ccccc1)cc2)nn3CCC#N,tgfr1,0 +O=c3sc(c2ccc(OCc1ccccc1)cc2)nn3CCC#N,tgfr1,0 +N#CCCn3nnc(c2ccc(c1ccccc1)cc2)n3,tgfr1,0 +S=C3COC(c2ccc(OCc1ccccc1)cc2)=NN3CCC#N,tgfr1,0 +CN(CCCc1ccccc1)C(=O)c3cc2ccccc2n3C,tgfr1,0 +O=C(Nc2cc(c1ccccc1)ccc2N4CCN(C(=O)c3ccccc3)CC4)c5cccc6ccccc56,tgfr1,0 +COc6ccc(c5cc(=O)c4c(O)cc(O)c(c3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O)c4o5)cc6,tgfr1,0 +Oc4cc(O)c3C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c2cc(O)c(O)c(O)c2)Oc3c4,tgfr1,0 +O[C@H](CCN5CCN(c2ccc(c1ccccc1)cc2NC(=O)c3cccc4ccccc34)CC5)c6ccccc6,tgfr1,0 +O=C(Nc2cc(c1ccccc1)ccc2N4CCN(Cc3ccccc3)CC4)c6cc5ccccc5oc6=O,tgfr1,0 +COCc2cc3NCCCCOc4cccc(C[C@@H]([C@H](O)CNC(C)(C)c1cccc(C(C)C)c1)NC(=O)c(c2)c3)c4,tgfr1,0 +CC(C)c5cccc(CNC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc2cc(N1COC=C1)cc(c2)C(=O)N3)c4)c5,tgfr1,0 +CC(C)c4cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc1cc(cc(C)n1)C(=O)N2)c3)c4,tgfr1,0 +CCc4c[nH]c5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,tgfr1,0 +CCOc4cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C3=C(C)CCC3=O)c4,tgfr1,0 +COC4=C(F)C3CCC(Cc1ccc(C(F)(F)F)cc1)(c2cn(C)c(N)n2)C3C=C4,tgfr1,0 +CN5C(N)=NC(c2cccc(c1cccnc1)c2)(c4ccc3OCCc3c4)C5=O,tgfr1,0 +O=C(Nc2cc(c1ccccc1)ccc2N3CCNCC3)c5cc4ccccc4oc5=O,tgfr1,0 +NC(=N)NC(=O)Cn3c(c2ccc(Oc1ccccc1)cc2)ccc3c4csc5ccccc45,tgfr1,0 +CC(C)c3ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)c2c3,tgfr1,0 +Fc5ccc4nc(NC(=O)c3ccc2c(=O)[nH]c1ccccc1[nH]c2c3)[nH]c4c5,tgfr1,0 +Brc5ccc(N2CCN(Cc1ccccc1)CC2)c(NC(=O)c4cc3ccccc3oc4=O)c5,tgfr1,0 +CN5C(N)=NC(C1CCCCC1)(c4cccc(NC(=O)c3ccc2OCOc2c3)c4)C5=O,tgfr1,0 +CCn4ccc5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,tgfr1,0 +C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c4cc(N2CCCC2)cc(N3CCCC3=O)c4)C(=O)NC5CCCCC5,tgfr1,0 +CCc4coc5c(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc45,tgfr1,0 +Nc1ncccc1NCc4cc(c3ccc2cc[nH]c2c3)ccc4OCc5ccccc5,tgfr1,0 +CN5C(N)=NC(c2cccc(c1cccnc1)c2)(c4ccc3OCOc3c4)C5=O,tgfr1,0 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]4(c2cccc(C(C)(C)C)c2)CC[C@H](Nc3ccccn3)NC4,tgfr1,0 +COCc5cc3cc(OCCCCOc4cccc(C[C@@H]([C@H](O)CNC2(c1cccc(C(C)C)c1)CC2)NC3=O)c4)n5,tgfr1,0 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+NS(=O)(=O)c3ccc(CNS(=O)(=O)c2ccc(NC(=O)c1c(F)c(F)cc(F)c1F)cc2)cc3,tgfr1,0 +NS(=O)(=O)c3nc2ccc(OC(=O)c1c(F)c(F)c(F)c(F)c1F)cc2s3,tgfr1,0 +Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)Nc4ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc4,tgfr1,0 +C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]5CC[C@H]4C3[C@@H](O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]45C,tgfr1,0 +NS(=O)(=O)c3ccc(Nc2ccnc(NC(=O)c1c(F)c(F)c(F)c(F)c1F)n2)cc3,tgfr1,0 +Cc2c1CCCCCCCCCc(c1)c(C)[n+]2c4ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc4,tgfr1,0 +Cc5cc(c1ccccc1)[n+](c3ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc3)c(c4ccccc4)c5,tgfr1,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(Nc2nccc(c1cccnc1)n2)c3)cc4)CC5,tgfr1,0 +COc3ccc(CNC(=O)c1cc(S(N)(=O)=O)cnc1Sc2ccc(F)c(F)c2)cc3,tgfr1,0 +NS(=O)(=O)c2ccc(NS(=O)(=O)c1c(F)c(F)cc(F)c1F)c(F)c2,tgfr1,0 +NS(=O)(=O)c4nc3ccc(n2c(=O)c1cccnc1c2=O)cc3s4,tgfr1,0 +NS(=O)(=O)c3cnc(Sc1c(F)c(F)cc(F)c1F)c(C(=O)NCc2ccccn2)c3,tgfr1,0 +NS(=O)(=O)c3ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc2ccc1ccccc1c2)C(O)=O)cc3,tgfr1,0 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+NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CN3CCOCC3)cc4)ncc5c6=O,urok,0 +NC(=O)c3cnc2cc(c1ccncc1)ccc2c3Nc4n[nH]c5ccccc45,urok,0 +CN(c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc1ncccc1c2)c3)c4)S(C)(=O)=O,urok,0 +COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)c4cc5OC,urok,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,urok,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C[C@H]3COC(=O)N3)cc4)ncc5c6=O,urok,0 +CONC(=O)c5cn(C1CCCCC1)c4nc(Nc3ccc(CCN2CCCC2)cc3)ncc4c5=O,urok,0 +COc5ccc4c(Oc3ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(c1ccccc1)c2=O)nc3)ccnc4c5,urok,0 +Nc4ncc(c3ccc(C(=O)N1CCC[C@H]1CN2CCCC2)cc3)nc4OCc5c(Cl)cccc5Cl,urok,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1ccncc1c2)c3)cc4)CC5,urok,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NC3CC3)ncc4c5,vgfr2,1 +CNc4ncc3cc(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,vgfr2,1 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCCN3CCOCC3)ncc4c5,vgfr2,1 +CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)cn3)cc4)CC5,vgfr2,1 +O=C(Nc3ccc(c2ccc1ccccc1c2)cc3)Nc6ccc5c(=C/c4ccc[nH]4)/c(=O)[nH]c5c6,vgfr2,1 +CNC(=O)c4cc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)ccn4,vgfr2,1 +CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)cn3)cc4)CC5,vgfr2,1 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C#Cc4cnc3[nH]cnc3c4,vgfr2,1 +Fc1ccc(C(F)(F)F)cc1NC(=O)Nc5ccc(Oc4ccc3nc(NC(=O)c2cccnc2)[nH]c3c4)cc5,vgfr2,1 +Fc1ccc(C(F)(F)F)cc1NC(=O)Nc5ccc(Oc4ccc3nc(NC(=O)c2ccco2)[nH]c3c4)cc5,vgfr2,1 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,vgfr2,1 +CNc4cc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)ncn4,vgfr2,1 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2cccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)c2)cc3[nH]4,vgfr2,1 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,vgfr2,1 +Clc4ccc(Nc2nnc(Cc1ccncc1)c3ccccc23)cc4,vgfr2,1 +Nc4ncc(c1cccc(S(N)(=O)=O)c1)c5occ(c3ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc3)c45,vgfr2,1 +COc5cc4nccc(CN1CCc2c(C1)cccc2C(=O)Nc3ccc(C(C)(C)C)cc3)c4cc5OC,vgfr2,1 +COc5cc4ncnc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)c4cc5OC,vgfr2,1 +CN6CCN(c5ccc4[nH]c(c3c(N)c2cc(NCc1ccccc1)ccc2[nH]c3=O)nc4c5)CC6,vgfr2,1 +CN5CCN(CC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3[nH]4)CC5,vgfr2,1 +CNC(=O)c5cc(Oc4ccc3[nH]c(Nc2ccc(C(F)(F)F)c(OC[C@H]1CCCN1C)c2)nc3c4)ccn5,vgfr2,1 +Cc5ccc(NC(=O)N3CCOc4cc(Oc1ncnc2[nH]ccc12)ccc34)cc5,vgfr2,1 +C7CCN(C6CCN(c5ccc4[nH]c(c2[nH]nc3cc(OCc1ccccc1)ccc23)nc4c5)CC6)CC7,vgfr2,1 +CNC(=O)c5cc(Oc4ccc3[nH]c(Nc2ccc(Cl)c(CN1CCN(C)CC1)c2)nc3c4)ccn5,vgfr2,1 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(CN1CCN(C)CC1)c2)nc3c4)ccn5,vgfr2,1 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(OCC1CCNCC1)c2)nc3c4)ccn5,vgfr2,1 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,vgfr2,1 +CN(c2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,vgfr2,1 +COC(=O)Nc4nc3ccc(C(=O)c2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3[nH]4,vgfr2,1 +COc1ccc(C(F)(F)F)cc1NC(=O)Nc5cccc(c4cn2ccnc2c(NCc3ccncc3)n4)c5,vgfr2,1 +FC(F)(F)c4cccc(NC(=O)Nc3ccc(c2cccc1C(=O)NCc12)cc3)c4,vgfr2,1 +O=C(Nc2ccc(Oc1ccccc1)cc2)c3cccnc3NCc4ccncc4,vgfr2,1 +Oc2nc1ccccc1cc2c5cc4cc(C(=O)NC3CCNC3)ccc4[nH]5,vgfr2,1 +O=C(Nc2cnc1ccccc1c2)c3ccccc3NCc4ccncc4,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3s4,vgfr2,1 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(NC(=O)c1cccnc1)c3C(=O)NCc23)cc4)c5,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3o4,vgfr2,1 +CN6CCN(Cc5cc(Nc4nc3cc(Oc1ncnc2[nH]ccc12)ccc3[nH]4)ccc5Cl)CC6,vgfr2,1 +Fc6ccc5c(c4nc3cc(N2CCC(N1CCCCC1)CC2)ccc3[nH]4)[nH]nc5c6,vgfr2,1 +COC(=O)Nc4cn3cc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)ccc3n4,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)nc3[nH]4,vgfr2,1 +CC4(C)CNc3cc(NC(=O)c1cccnc1NCc2ccncc2)ccc34,vgfr2,1 +CNC(=O)c5cc(Oc4ccc3oc(Nc2ccc(Cl)c(OC[C@@H]1CCCN1C)c2)nc3c4)ccn5,vgfr2,1 +CNc5cc(Oc4ccc3oc(Nc2ccc(Cl)c(CN1CCN(C)CC1)c2)nc3c4)ncn5,vgfr2,1 +COc5cc4nccc(CN3CCc2c(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)cccc2C3=O)c4cc5OC,vgfr2,1 +CC(C)(C)NC(=O)Nc6ccc5[nH]nc(c4nc3cc(N2CCC(N1CCCCC1)CC2)ccc3[nH]4)c5c6,vgfr2,1 +CN6CCN(Cc5cc(Nc4nc3cc(Oc1ccnc2[nH]ccc12)ccc3[nH]4)ccc5Cl)CC6,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4,vgfr2,1 +CC(=O)N5CCN(CCOc4ccc3[nH]c(c2cc1ccccc1nc2O)cc3c4)CC5,vgfr2,1 +COC(=O)Nc4nc3ccc(Oc2ccc(CC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3[nH]4,vgfr2,1 +COC(=O)Nc4nc3ncc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)cc3[nH]4,vgfr2,1 +CC(C)c5ccc(Nc3nnc(c1cccc2cnccc12)c4ccccc34)cc5,vgfr2,1 +COc5cc4nccc(Oc3cc2cccc(C(=O)Nc1ccc(Cl)cc1)c2cn3)c4cc5OC,vgfr2,1 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(C#CCOc1ccccc1)s2)n[nH]c34)c5)CC6,vgfr2,1 +COc5cc4nccc(Oc3ccc2c(NC(=O)c1cccc(C(F)(F)F)c1)nn(C)c2c3)c4cc5OC,vgfr2,1 +FC(F)(F)c3cccc(NC(=O)c1ccccc1NCc2ccncc2)c3,vgfr2,1 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,vgfr2,1 +Clc5ccc(NC(=O)c3cccc4cc(Oc1ncnc2[nH]ccc12)ccc34)cc5,vgfr2,1 +CN1CCC[C@@H]1COc6cc(Nc5nc4cc(Oc2ccnc3[nH]ccc23)ccc4o5)ccc6Cl,vgfr2,1 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+Oc3ccc(c2cc(Br)c1cc(O)ccc1n2)cc3,aofb,0 +CC(C)[C@H]4[C@@H](c2ccc(OCCN1CCCCC1)cc2)Oc3cc(O)ccc3C4=O,aofb,0 +Oc5ccc4c(Oc2ccc(OCCN1CCCCC1)cc2)c(c3cccc(F)c3)ccc4c5,aofb,0 +Oc1ccc3c(c1)oc(=O)c4c2ccc(O)cc2oc34,aofb,0 +Oc3ccc2c(=O)c1cc(O)ccc1c(=O)c2c3,aofb,0 +Oc3ccc(c2ccc1cc(O)ccc1c2)c(Cl)c3,aofb,0 +Oc4ccc2c(ccc3c1ccccc1ccc23)c4O,aofb,0 +Oc4ccc3C2=Nc1ccc(O)cc1OC2Cc3c4,aofb,0 +Oc1ccc3c(c1)oc4c(=O)c2c(O)cc(O)cc2oc34,aofb,0 +Oc3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3,aofb,0 +COc2cccc3oc1cc(O)ccc1c(=O)c23,aofb,0 +Oc4ccc(c3nc2cc(O)cc(c1ccco1)c2o3)cc4,aofb,0 +Oc3ccc(c1[nH]c(C(F)(F)F)nc1c2ccccc2)cc3,aofb,0 +Oc3ccc(C2CCc1cc(O)ccc1N2)cc3,aofb,0 +Cc1cc(O)ccc1c3nc2cc(O)cc(Br)c2o3,aofb,0 +Oc3ccc(c2cc1cc(O)cc(Br)c1o2)cc3,aofb,0 +Oc3ccc([C@@H]2CCc1cc(O)ccc1O2)cc3,aofb,0 +Oc1ccc4c(c1)oc3oc2cc(O)cc(O)c2c(=O)c34,aofb,0 +CCc2c(c1ccc(O)cc1)c4ccc3c(O)ccc2n34,aofb,0 +Oc5ccc(C1=c4ccc3=CC=C2CCCC1C2n34)cc5,aofb,0 +O/N=C/c2ccc(c1ccc(O)cc1)c3ccoc23,aofb,0 +Oc5ccc4C=C(c1ccccc1)C(c3ccc(OCCN2CCCC2)cc3)Oc4c5,aofb,0 +Cc1c(O)ccc3c1CCc2cc(O)cc(C=C)c23,aofb,0 +CCC25CCC(=O)C(c1ccc(O)cc1)=C2c4ccc3[nH]nnc3c4C5,aofb,0 +OCc2cc(O)cc3ncn(c1ccc(O)cc1)c(=O)c23,aofb,0 +CC2Oc1cc(O)cc(C)c1N=C2c3ccc(O)c(Br)c3,aofb,0 +Cc1cc(O)ccc1c3cc2ccc(O)cc2s3,aofb,0 +Oc2ccc1CN(C(=O)C(F)(F)F)CCc1c2,aofb,0 +CCCc3cc(c1noc2cc(O)ccc12)c(CC)cc3O,aofb,0 +O/N=C/c2ccc(c1ccc(O)cc1)c3ccsc23,aofb,0 +Oc4ccc(C2CN(C(=O)c1ccccc1)Cc3cc(O)ccc23)cc4,aofb,0 +Cc2c(O)ccc3c1ccc(O)c(C)c1c(=O)oc23,aofb,0 +Oc3ccc(c1noc(C(F)(F)F)c1c2ccccc2)cc3,aofb,0 +C[C@]34CCc1c(ccc2cc(O)ccc12)[C@@H]3CC[C@H]4O,aofb,0 +O/N=C/c2cc(c1ccc(O)cc1)ccc2O,aofb,0 +Oc4ccc(c2nn(C1CCCC1)c3c(F)cccc23)cc4,aofb,0 +CC(C)N(CCOc3ccc(C(=C1CCCCC1)c2ccc(O)cc2)cc3)C(C)C,aofb,0 +OC[C@]23CC[C@@H](c1ccc(O)cc1)[C@H](C2)C=CC3,aofb,0 +Oc5ccc(C1=c4ccc3=CC=C2CCCCC1C2n34)cc5,aofb,0 +Oc4ccc(C2CN(S(=O)(=O)c1ccccc1)Cc3cc(O)ccc23)cc4,aofb,0 +Oc4ccc3c(=O)n(c1ccc(O)c2ccccc12)c(=O)c3c4,aofb,0 +Oc4ccc3cc(c2nc1cc(O)ccc1o2)ccc3c4,aofb,0 +Oc4ccc(c3ccc2c(c1ccccc1)c(O)ccc2c3)cc4,aofb,0 +Oc3ccc(c2cc(C#N)c1cc(O)ccc1c2)c(F)c3,aofb,0 +CC(CCc1ccc(O)cc1)NC(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,aofb,0 +Oc3ccc2nc(c1ccc(O)c(F)c1)cc(Br)c2c3,aofb,0 +Oc4ccc3C2=Nc1ccc(O)cc1OC2CCc3c4,aofb,0 +Oc3ccc(C2=COc1cc(O)ccc1C2)cc3,aofb,0 +Oc4ccc(c3nc2cc(O)cc(C1CCCC1)c2o3)cc4,aofb,0 +O/N=C/c2ccc(c1ccc(O)c(F)c1)c3ccccc23,aofb,0 +Oc3cc(Br)c2oc(c1ccc(O)c(F)c1)cc2c3,aofb,0 +Oc4cc(c1ccoc1)c3oc(c2ccc(O)c(F)c2)nc3c4,aofb,0 +Oc3ccc(c2coc1cc(O)cc(O)c1c2=S)cc3,aofb,0 +Oc3ccc(n2cnc1cc(O)cc(O)c1c2=S)cc3,aofb,0 +Oc3ccc(c2cc1ccccc1oc2=O)cc3,aofb,0 +Oc4ccc(C3CN(CC1CC1)c2cc(O)ccc2C3)cc4,aofb,0 +Oc3ccc(n2cnc1cc(O)cc(O)c1c2=O)nc3,aofb,0 +Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,aofb,0 +COc2ccc(CCCc1ccc(O)cc1)c(O)c2,aofb,0 +Oc3ccc(n2cnc1cc(O)cc(O)c1c2=S)nc3,aofb,0 +O/N=C/c2ccc(c1ccc(O)cc1)c3occc23,aofb,0 +CCN2CC(c1ccc(O)cc1)Cc3ccc(O)cc23,aofb,0 +Oc3ccc(n2c(=S)[nH]c1cc(O)cc(O)c1c2=O)cc3,aofb,0 +Oc3ccc(c2cc1ccc(O)cc1s2)cc3,aofb,0 +CC(C)c2ccc(CCNS(=O)(=O)c1cc(C(N)=N)ccc1O)c(NC(=O)C(O)=O)c2,aofb,0 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+NC(=O)c7cc(C(=O)N3CCc4cc(c1ccccc1CN2CCCC2)ccc34)n(c6ccc5onc(N)c5c6)n7,casp3,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Cc4ccc(c2ccccc2CN3CCCC3)cc4)cc56,casp3,0 +NC(=N)c6ccc5ccn(C(Cc1ccccc1)C(=O)Nc4ccc(n2cnc3ccccc23)cc4F)c5c6,casp3,0 +CN6CCN(Cc1ccccc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5)CC6,casp3,0 +Nc6noc7ccc(n5nc(C(F)(F)F)c4NCN(c3ccc(c1ccccc1CN2CC[C@@H](O)C2)cc3)C(=O)c45)cc67,casp3,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2Cn3ccnc3)cc4F)cc56,casp3,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Cc3ccc(n2ccccc2=O)cc3F)cc45,casp3,0 +CN1CCN=C1c6ccc(C(=O)N4CCN(S(=O)(=O)c3cc2cc(Cl)ccc2[nH]3)CC4CC(=O)N5CCCC5)cc6,casp3,0 +C[N+]6(Cc1ccccc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5)CCOCC6,casp3,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Nc3ccc(c2ccncc2S(N)(=O)=O)cc3F)cc45,casp3,0 +CC(=N)N6CCC(Oc1ccc5c(c1)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4ccccc45)CC6,casp3,0 +NC(=N)c4cccc(c1ccccc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,casp3,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2CN3CCCC3)cc4F)cc56,casp3,0 +CN(C)Cc1ccccc1c6ccc(c5nnc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4c5O)cc6,casp3,0 +NC(=N)c5cccc(C4=NOC(Cn1cnnn1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cn3)C4)c5,casp3,0 +O[C@]5(c1ccccc1)C[C@H](C(=O)Nc3ccc(n2ccccc2=O)cc3F)N(C(=O)Nc4ccc(Cl)cc4)C5,casp3,0 +Nc6noc7ccc(N5N=C(C(F)(F)F)C4CCN(c3ccc(c1ccccc1CN2CC[C@@H](O)C2)cc3)C(=O)C45)cc67,casp3,0 +NC(=N)c5cccc(C4=NOC(Cn1cnnn1)(C(=O)Nc3ncc(c2ccccc2S(N)(=O)=O)cn3)C4)c5,casp3,0 +NC(=N)c6cccc(n2nc(Cn1ccnn1)cc2C(=O)Nc5ccc(n3cnc4ccccc34)cc5)c6,casp3,0 +NC(=N)c5cccc(C4=NOC(Cn1cnnn1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3Cl)C4)c5,casp3,0 +CS(=O)(=O)c1ccccc1c6ccc5N(C(=O)c2cc(C(N)=O)nn2c4ccc3onc(N)c3c4)CCc5c6,casp3,0 +CN(c1ccncc1)c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,casp3,0 +NC(=N)c4cccc(n1nc(C(F)(F)F)cc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3F)c4,casp3,0 +NC(=O)c5nn(c2ccc1onc(N)c1c2)c6c(F)c(c4ccc(N3CCCCC3=O)cc4F)ccc56,casp3,0 +CN1CCN=C1c5cccc(Oc4nc(Oc2cc(C(N)=N)ccc2O)c(F)c(OC3CCN(CC(O)=O)CC3)c4F)c5,casp3,0 +O[C@H](CS(=O)(=O)c2ccc1cc(Cl)ccc1c2)C(=O)N5CCC(N4Cc3ccccc3C4=O)CC5,casp3,0 +CN1CCN=C1c6ccc(C(=O)N4CCN(S(=O)(=O)c3cc2cc(Cl)ccc2[nH]3)CC4CC(=O)N5CCC5)cc6,casp3,0 +CS(=O)(=O)c1ccccc1c6ccc5N(C(=O)C2CC(C(F)(F)F)=NN2c4ccc3onc(N)c3c4)CCc5c6,casp3,0 +Cc4ncc5CN(C3CCN(C(=O)[C@H](O)CS(=O)(=O)c2ccc1cc(Cl)ccc1c2)CC3)C(=O)n45,casp3,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2ccnc2CN3CCCC3)cc4F)cc56,casp3,0 +CN1CCN=C1c5cccc(Oc4nc(Oc2cc(C(N)=N)ccc2O)c(F)c(O[C@H]3CN[C@H](C(O)=O)C3)c4F)c5,casp3,0 +CN(C)Cc1ccccc1c6ccc(N5CC=Cc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4C5=O)cc6,casp3,0 +NC(=N)c5cccc(C4=NOC(Cn1ncnn1)(C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)C4)c5,casp3,0 +CN(C)Cc1[nH]ncc1c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,casp3,0 +CS(=O)(=O)NCC5(C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cn2)CC(c4ccc3onc(N)c3c4)=NO5,casp3,0 +NC(=N)c5cccc(C(=O)N2Cc1ccccc1C[C@H]2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cc4)c5,casp3,0 +C[N+](C)(C)Cc1ccccc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5,casp3,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3ccncc3)ccc4o5,casp3,0 +CC(=N)N5CCC(Oc4ccc3N(Cc2cccc(c1cccc(C(N)=N)c1)c2)C(=O)COc3c4)CC5,casp3,0 +NC(=N)c5cccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2cnc3ncccc23)cc4F)c5,casp3,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2CN3CC3)cc4F)cc56,casp3,0 +CS(=O)(=O)c1ccccc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4cccc(c3n[nH]c(=O)[nH]3)c4)c(F)c5,casp3,0 +CN(C)Cc1cnccc1c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,casp3,0 +NC(=N)c5ccc4[nH]cc(C(Cc1ccccc1)C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4c5,casp3,0 +CS(=O)(=O)c1ccccc1c5ccc(N4CCC(NS(=O)(=O)c3ccc2cc(Cl)ccc2c3)C4=O)c(F)c5,casp3,0 +CCc3nc2cc(OC1CCN(C(C)=N)CC1)ccc2n3Cc5cccc(c4cccc(C(N)=N)c4)c5,casp3,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Cc3ccc(N2CCCCC2=O)cc3)cc45,casp3,0 +Cc5cc4cc(NC(\N[C@H]2CCCCN(CC(=O)N1CCCC1)C2=O)=N/C(=O)c3ccc(C(O)=O)cc3)ccc4o5,casp3,0 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+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,casp3,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,casp3,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,casp3,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCN2CCOCC2)c3c4ccccc4,casp3,0 +CC(C)C[C@H]3CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3,casp3,0 +CCN4CCC[C@@H](n2c(C)c(c1ccccc1)nc2c3cccc(/C=C/C(=O)NO)c3)C4,casp3,0 +CCN4CCC[C@@H](n2c(C)c(Cc1ccccc1)nc2c3cccc(/C=C/C(=O)NO)c3)C4,casp3,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCN2CCOCC2)c3Cc4ccccc4,casp3,0 +CCN4CCC[C@@H](n2c(Cc1ccccc1)nc(C)c2c3cccc(/C=C/C(=O)NO)c3)C4,casp3,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,casp3,0 +CC(C)n2c(c1cccc(/C=C/C(=O)NO)c1)nc3ccccc23,casp3,0 +CC(C)N4CCC[C@@H](n2c(c1cccc(/C=C/C(=O)NO)c1)nc(C)c2c3ccccc3)C4,casp3,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,casp3,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,casp3,0 +CC(C)C[C@H]3CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(O)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N3,casp3,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCOCC3)c4,casp3,0 +OC(=O)C(=O)\C=C(/O)c3cccc(C(c1cccc(C(/O)=C/C(=O)C(O)=O)c1)c2ccccc2F)c3,casp3,0 +Oc3ccc(/C=C/C(=O)c2cccc(C(=O)\C=C\c1ccc(O)c(O)c1)c2)cc3O,casp3,0 +Oc4c(C(=O)c3cc(CN1CCCS1(=O)=O)cc(Cc2ccccc2)c3)ncc5cccnc45,casp3,0 +OC(=O)C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)=O,casp3,0 +OC(=O)C(=O)\C=C(/O)c3cccc(OCc1ccccc1COc2cccc(C(/O)=C/C(=O)C(O)=O)c2)c3,casp3,0 +Oc4c2C(=O)N(Cc1ccc(F)cc1)Cc2c(c3c(F)cccc3F)c5cccnc45,casp3,0 +Oc4cc3ccc(C(=O)NCCCNC(=O)c2ccc1cc(O)c(O)cc1c2)cc3cc4O,casp3,0 +OC3CC(OC(=O)\C=C/c1ccc(O)c(O)c1)(C(O)=O)CC(OC(=O)\C=C/c2ccc(O)c(O)c2)C3O,casp3,0 +CN5CCN(c4cccc(Nc3ncc2CCc1c(C(N)=O)nn(C)c1c2n3)c4)CC5,cdk2,1 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3ccc(C(=O)NCCCn1ccnc1)cc23)cc4,cdk2,1 +NC(=O)c3nn(c2ccc(C1=NCC=N1)cc2)c5c3ccc4[nH]ncc45,cdk2,1 +Cc3cc(N)c2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2c3,cdk2,1 +Cn3cc(c2c(c1cccc(NCC(O)CO)c1)c(=O)[nH]c2=O)c4cc(F)ccc34,cdk2,1 +Fc3ccc4[nH]c(=O)c5c(c1ccc[nH]1)cc(SC[C@@H]2CCCN2)c3c45,cdk2,1 +FC(F)(F)c3cnc(Nc2ccc1[nH]cnc1c2)nc3Nc4ccccc4Cl,cdk2,1 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3cccc(OCCc1ccncc1)c23)cc4,cdk2,1 +O/N=c3\c(=c1\c(=O)[nH]c2ccc(N(=O)=O)cc12)[nH]c4ccc(F)cc34,cdk2,1 +CN(c1ccccn1)S(=O)(=O)c5ccc(/N=C/c3c(O)[nH]c4ccc2ncsc2c34)cc5,cdk2,1 +C/C(Nc1ccc(S(N)(=O)=O)cc1)=c3/c(=O)[nH]c4ccc(c2cnco2)cc34,cdk2,1 +Oc3[nH]c2ccc1ncsc1c2c3\C=N\c5ccc4CS(=O)(=O)Cc4c5,cdk2,1 +Oc3[nH]c2ccc(c1cnco1)cc2c3\C=N\c5ccc4CS(=O)(=O)Cc4c5,cdk2,1 +O=c4ccc3cnc(Nc2ccc(N1CCCCC1)cc2)nc3n4C5CCCC5,cdk2,1 +Cc3ccc(F)c(C(=O)n2nc(Nc1ccc(S(N)(=O)=O)cc1)nc2C)c3F,cdk2,1 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(NS(=O)(=O)c1ccccc1)c2)[nH]n3)cc4,cdk2,1 +N[C@H](CNc4nnc(c3ccc2[nH]nc(c1ccccc1)c2c3)s4)Cc5cccc(C(F)(F)F)c5,cdk2,1 +Nc3nc2ccc(C(=C)c1c(F)cccc1F)cn2c3C(=O)c4c(F)cccc4F,cdk2,1 +C\C(=N/c1ccc(S(N)(=O)=O)cc1)c3c(O)[nH]c4ccc(c2cnco2)cc34,cdk2,1 +CN5CCN(S(=O)(=O)c4ccc(n2nc(C(N)=O)c3ccc1[nH]ncc1c23)cc4)CC5,cdk2,1 +NS(=O)(=O)c4ccc(N/C=c2\c(=O)[nH]c3ccc1ncsc1c23)cc4,cdk2,1 +Cc4cc(N1CCCS1(=O)=O)c3oc(c2ccc(O)c(Br)c2)c(O)c(=O)c3c4,cdk2,1 +CNC(=O)c4nn(C)c5c3nc(Nc2ccc(CN1CCOCC1)cc2)ncc3CC(C)(C)c45,cdk2,1 +CN4CC(=O)N(c2cc(C)cc3c(=O)c(O)c(c1ccc(O)c(O)c1)oc23)C4=O,cdk2,1 +O=C(Nc1c[nH]nc1c4nc3cc(CN2CCOCC2)ccc3[nH]4)c5ccccc5,cdk2,1 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2ccc(NC(C)=O)cc2)nc(O)c34,cdk2,1 +FC(F)(F)c2cnc(Nc1ccc(NC#N)c(NC#N)c1)nc2Nc4ccc3[nH]cnc3c4,cdk2,1 +Cn5nc(C(=O)Nc1ccccc1)c4CCc3cnc(Nc2ccccc2)nc3c45,cdk2,1 +NC(=O)c2nn(C1CCCCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,cdk2,1 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3ccc(C(=O)NCCc1c[nH]cn1)cc23)cc4,cdk2,1 +Fc1cccc(F)c1NC(=O)Nc2c[nH]nc2c5nc4cc(CN3CCOCC3)ccc4[nH]5,cdk2,1 +O=C(Cc2ccc(c1ccncc1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c5ccc(N4C(c3ccccc3)CCC4=O)cc5,cdk2,1 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(C(=O)N2CCCN(C)CC2)cc3)ncc4F,cdk2,1 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3ccc1[nH]nnc1c23)cc4,cdk2,1 +NC(=N)NS(=O)(=O)c4ccc(Nc3cn2cc(C(=O)c1c(Cl)cccc1Cl)ccc2n3)cc4,cdk2,1 +C5COc4cc(Nc3nccc(c1cnn2ncccc12)n3)ccc4O5,cdk2,1 +N[C@H](CNc3ncc(c2ccc1nnn(N)c1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(CN1CCOCC1)c2)ncc3CC(C)(C)c45,cdk2,1 +Cn5nc(C(N)=O)c4CCc3cnc(Nc2ccc(N1CCOCC1)cc2)nc3c45,cdk2,1 +N[C@H](CNc4nnc(c3ccc2[nH]nc(C1CC1)c2c3)s4)Cc5ccc(C(F)(F)F)cc5,cdk2,1 +O=C(Cc2ccc(N1CCCCC1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,cdk2,1 +NCCn5cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c6nc(N)ncc56,cdk2,1 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3ccc1ncsc1c23)cc4,cdk2,1 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,cdk2,1 +CCNC(=O)N4CCC[C@H](Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,cdk2,1 +Oc5ccc(c3nc2[nH]nc(NC(=O)C1CC1)c2cc3c4ccccc4)cc5,cdk2,1 +CC(C)c3cnn4c(Nc1ccc(S(=O)(=O)N(C)C)cc1)cc(OC2CCC(N)CC2)nc34,cdk2,1 +CN5CCN(c4ccc(Nc3ncc2ccc(=O)n(C1CCCCC1)c2n3)cc4)CC5,cdk2,1 +COc1ccc6c(c1)n(CCCN2CCOCC2)c7c4ccc3ccn(C)c3c4c5c(=O)[nH]c(=O)c5c67,cdk2,1 +NC(=O)c3nn(c2ccc(C1=NCC=N1)cc2)c5c3CCc4n[nH]cc45,cdk2,1 +O=c4ccc3cnc(Nc2ccc(N1CCNCC1)cn2)nc3n4C5CCCCC5,cdk2,1 +CN5CCC(n4nc(C(N)=O)c3CCc2cnc(Nc1ccccc1)nc2c34)CC5,cdk2,1 +Fc3ccc4[nH]c(=O)c5c(c1ccc[nH]1)cc(S[C@H]2CCNC2)c3c45,cdk2,1 +N[C@H](CNc3ncc(c2ccc1[nH]c(=O)oc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +CC(=O)Nc4nc(Cc2nnc(SCC(=O)N/N=C/c1ccccc1)n2NC(=O)c3ccc(Cl)cc3)cs4,cdk2,1 +CNC(=O)c4nn(C)c5c3nc(Nc2ccc(CN1CCN(C)CC1)cc2)ncc3CC(C)(C)c45,cdk2,1 +Cc4ccc(c2[nH]nc3c1cccc(NC(N)=O)c1c(=O)c23)s4,cdk2,1 +COc1cc[nH]c1\C=c3/c(=O)[nH]c4ccc(F)c(C#C[C@@H]2CCCN2)c34,cdk2,1 +NC(=O)C5CCN(CC(=O)Nc3cccc4c2[nH]nc(C1CC1)c2c(=O)c34)CC5,cdk2,1 +CC(=O)Nc3cccc4c2[nH]nc(c1cccnc1)c2c(=O)c34,cdk2,1 +C5COc4ccc(Nc3nccc(c1cnn2ncccc12)n3)cc4OC5,cdk2,1 +CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12,cdk2,1 +Oc4ccc(c3ccc2c(NC(=O)C1CC1)n[nH]c2n3)cc4Br,cdk2,1 +O=c4ccc3cnc(Nc2ccc(N1CCOCC1)cc2)nc3n4C5CCCC5,cdk2,1 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(N1CCOCC1)c2)[nH]n3)cc4,cdk2,1 +Fc3cc(CC(=O)Nc2cc(C1CC1)[nH]n2)ccc3c4ccccc4,cdk2,1 +NC(=O)c2nn(c1ccc(S(N)(=O)=O)cc1)c4c2ccc3[nH]ncc34,cdk2,1 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+C[C@@]25CC(c1ccccc1)C[C@@H](C2)N(CCN4CCN(c3cccc(Cl)c3)C4=O)C5,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)c1c[nH]c2ccccc12)CC3)c4Cl,drd3,1 +COc1ccccc1N5CCN(CCCCn4c(=O)c3cc2ccccc2cc3c4=O)CC5,drd3,1 +CCCN(CCCCNC(=O)c2ccc1ccccc1c2)[C@H]4CCc3nc(N)sc3C4,drd3,1 +COc4ccc(S(=O)(=O)NC3CCC(CCN2CCN(c1ccc(Br)cc1OC)CC2)CC3)cc4,drd3,1 +Oc4ccc3[nH]cc(CCCCN2CCC(c1ccccc1)=CC2)c3c4,drd3,1 +Cc3ccc(CC2(O)CCN(CCCC(=O)c1ccc(F)cc1)CC2)cc3,drd3,1 +Clc4cccc(N3CCN(CCC2CCC(NS(=O)(=O)c1cccnc1)CC2)CC3)c4Cl,drd3,1 +Clc5ccc4n(C3CCN(CCCn1c(=O)[nH]c2ccccc12)CC3)c(=O)[nH]c4c5,drd3,1 +Fc5ccc(N3[C@@H]2CCN(CCCCN1CCCCC1=O)CC2c4cc(F)ccc34)cc5,drd3,1 +CC(C)(C)c3nc(N2CCN(CCCCN1CCC(=O)CCC1=O)CC2)cc(C(F)(F)F)n3,drd3,1 +C(COc3ccc(c2nc1ccccc1[nH]2)cc3)CN5CCN(c4ncccn4)CC5,drd3,1 +O=C(NC3CCC(CCN2CCN(c1ccccc1)CC2)CC3)C4CCCCC4,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1ccncc1)cc2)CC3)c4Cl,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)c2cc1ccccc1cn2)CC3)c4Cl,drd3,1 +CCCN(CCN3CCN(Cc2cc1ccccc1[nH]2)CC3)C5CCc4ccc(O)cc4C5,drd3,1 +Clc5cccc(N4CCN(CCCCCNC(=O)c2cccc3c(=O)c1ccccc1c23)CC4)c5Cl,drd3,1 +Oc4ccc3CCC(N(CCCCN2CCN(c1ccccc1)CC2)CC#C)Cc3c4,drd3,1 +Fc4ccc(c3cncc(CNC[C@H]2CCc1ccccc1O2)c3)cc4,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2cc1ccccc1o2)CC3)c4Cl,drd3,1 +CN(CCN2CCN(c1cccc(C(F)(F)F)c1)C2=O)CC34CCC(CC3)C4(C)C,drd3,1 +COc1ccccc1N4CCN(CCCCN3CCCc2ccccc2C3=O)CC4,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1ccccn1=O)cc2)CC3)c4Cl,drd3,1 +COc3c(C(=O)NC[C@H]1CCCN1C2CCCCCC2)cc(Br)c4ccccc34,drd3,1 +CC(C)(C)c4nc(N3CCN(CCCCn2ccc(c1ccccc1)nc2=O)CC3)cc(C(F)(F)F)n4,drd3,1 +OC2(c1ccc(Cl)c(Cl)c1)CC3CCC(C2)N3Cc4c[nH]c5ccccc45,drd3,1 +COc1ccccc1NC4CCN(CCCCNC(=O)c3ccc2ccccc2c3)CC4,drd3,1 +Fc5ccc(N3[C@H]2CN(CCCCCN1C(=O)CNC1=O)CC[C@@H]2c4cc(F)ccc34)cc5,drd3,1 +COc4cc(Br)cc(c3ccc(CN2CCc1ccccc1C2)[nH]3)c4OC,drd3,1 +C2CC(Nc1ncccn1)CCC2CCN4CCC(c3ccccc3)=CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)c3cc2ccccc2oc3=O)CC4,drd3,1 +Cn4c(SCCCN3C[C@@H]1C[C@]1(c2ccc(C(F)(F)F)cc2)C3)nnc4c5cncnc5,drd3,1 +O=C2CC1(CCCC1)CC(=O)N2CCCCN5CCN(c3nsc4ccccc34)CC5,drd3,1 +COc1ccccc1C(N4CCN(CCCCNC(=O)c3cc2ccccc2s3)CC4)c5ccccc5,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1ncc[nH]1)cc2)CC3)c4Cl,drd3,1 +O=C4COc3cc(CN2CCN(c1ccccc1)CC2)ccc3N4,drd3,1 +CC(C)(C)c4nc(N3CCN(CCCCn2ccc(C1CCC1)nc2=O)CC3)cc(C(F)(F)F)n4,drd3,1 +COc4cccc(C(=O)NCCCCN3CCN(c1cccc2ccccc12)CC3)c4,drd3,1 +CCCN(CCN3CCN(c2ccc(c1ccccc1)cc2)CC3)C5CCc4nc(N)sc4C5,drd3,1 +OC2(c1ccc(Cl)c(Cl)c1)CC3CCC(C2)N3Cc4coc5ccccc45,drd3,1 +Clc5cccc(N4CCN(C[C@H]1C[C@@H]1CNC(=O)c3ccc(c2ccccn2)cc3)CC4)c5Cl,drd3,1 +Cc3nn(C2CCN(Cc1ccccc1)CC2)cc3c4ccccc4,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2cnc1ccccc1n2)CC3)c4Cl,drd3,1 +OC3(c1ccc(Cl)cc1)CCN(CCCC(=O)c2ccc(F)cc2)CC3,drd3,1 +Fc5ccc(n3c2CN(CCCCCCN1C(=O)CNC1=O)CCc2c4cc(F)ccc34)cc5,drd3,1 +COc1ccccc1N6CCN(CCCCNC(=O)c4cc3c2CCc5ccc(CCc(cc2)c3o4)cc5)CC6,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1ccccn1)cc2)CC3)c4Cl,drd3,1 +COc1ccccc1N5CCN(CCCCOc4ccc(c3cn2ccccc2n3)cc4)CC5,drd3,1 +Cn4c(SCCCN3C[C@@H]1C[C@]1(c2ccc(C(F)(F)F)cc2)C3)nnc4c5ccnnc5,drd3,1 +COc3c(C(=O)N[C@H]2CCN(C1CCCCCC1)C2)cc(Br)c4ccccc34,drd3,1 +C(CCc2cc(c1ccccc1)no2)CN5CCN(C(c3ccccc3)c4ccccc4)CC5,drd3,1 +COc4c(C(=O)N[C@H]3CCN(C1C2CCCC1CCC2)C3)cc(Br)c5ccccc45,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2cc1ccccc1s2)CC3)c4Cl,drd3,1 +CCCN(CCCc1ccccc1OC)C4CCc3ccc2[nH]ccc2c3C4,drd3,1 +COc1ccccc1N5CCN(CCCOc4ccc(c3cn2ccccc2n3)cc4)CC5,drd3,1 +Clc4ccc(N3CCN(CCCCNC(=O)c2cc1ccccc1[nH]2)CC3)c(Cl)c4,drd3,1 +Clc5cccc(N4CCN(CCCCN3CCn1c(cc2ccccc12)C3=O)CC4)c5Cl,drd3,1 +Clc5ccc(C(N3CCN(CCCCn2c(=O)c1ccccc1c2=O)CC3)c4ccccc4)cc5,drd3,1 +Cc2[nH]c1ccccc1c2CN4CCC(O)(c3ccc(Cl)cc3)CC4,drd3,1 +COc5cccc6cc4CN(CCCCN3CCn1c(cc2ccccc12)C3=O)CCn4c56,drd3,1 +O=c2[nH]c1ccccc1n2C5CCN(Cc3coc4ccccc34)CC5,drd3,1 +CC2CCc1cccc4c1[C@H]2Cc3ccc(O)c(O)c34,drd3,1 +COc1ccccc1N4CCN(CCCN(c2ccc(F)cc2)c3ccc(F)cc3)CC4,drd3,1 +CC(C)(C)c4nc(N3CCN(CCCCn2ccc(N1CCC1)nc2=O)CC3)cc(C(F)(F)F)n4,drd3,1 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+OC(=O)[C@@H]3C[C@H]2C[C@@H](Cn1cnc(C(O)=O)c1)CC[C@H]2CN3,drd3,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2NS(=O)(=O)C(F)(F)F,drd3,0 +N[C@@H](Cn2cc(C(F)(F)F)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,drd3,0 +N[C@@H](Cn2ccc(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,drd3,0 +NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2N(=O)=O)c3,drd3,0 +Cc3cn(C[C@H](N)C(O)=O)c(=O)n(Cc2cc(c1ccccc1)sc2C(O)=O)c3=O,drd3,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](CCc1nn[nH]n1)CC[C@H]2CN3,drd3,0 +CCN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,drd3,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(O)=O)C(O)=O,drd3,0 +CC1(C)Cc2c(C1)c(=O)[nH]c(=O)n2C[C@H](N)C(O)=O,drd3,0 +CC(C)CCN3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,drd3,0 +COc1cccc(\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O)c1,drd3,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2c3nn[nH]n3,drd3,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccsc1C(O)=O)c2=O,drd3,0 +COc1ccccc1\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O,drd3,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(O)=O)C(O)=O,drd3,0 +CCC(C)CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,drd3,0 +CCC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,drd3,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1c(Br)c(Br)sc1C(O)=O)c2=O,drd3,0 +CCC(C)N3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,drd3,0 +CC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,drd3,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,drd3,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,drd3,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,drd3,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,drd3,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,drd3,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,drd3,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,drd3,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,drd3,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,drd3,0 +Nc1ccccc1NC(=O)c4ccc(C(C(=O)Nc2ccccc2)C(=O)Nc3ccccc3)cc4,drd3,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,drd3,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,drd3,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,drd3,0 +Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,drd3,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,drd3,0 +COc5ccc4[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)c4c5,drd3,0 +CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,drd3,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,drd3,0 +CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,drd3,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,drd3,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,drd3,0 +ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,drd3,0 +ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,drd3,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,drd3,0 +C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,drd3,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,drd3,0 +COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,drd3,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,drd3,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,drd3,0 +ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,drd3,0 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,drd3,0 +ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,drd3,0 +Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,drd3,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,drd3,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,drd3,0 +CN4CCC(C(=O)N[C@@H](CCCCCC(C)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)CC4,drd3,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,drd3,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,drd3,0 +CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,drd3,0 +ONC(=O)\C=C\c3ccc(CNCCCCc1c[nH]c2ccccc12)cc3,drd3,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,drd3,0 +ON(CCCCCC(C(=O)Nc2ccc1ncccc1c2)C(=O)Nc4ccc3ncccc3c4)C=O,drd3,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,drd3,0 +ON(CCCCCC(C(=O)Nc2cnc1ccccc1c2)C(=O)Nc4cnc3ccccc3c4)C=O,drd3,0 +ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1c2ccccc2)cc3,drd3,0 +OCCN(CCc2cnc1ccccc1c2)Cc3ccc(/C=C/C(=O)NO)cc3,drd3,0 +COc3ccc(NCc2ccc(C(=O)Nc1ccccc1O)cc2)cc3OC,drd3,0 +CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,drd3,0 +ONC(=O)CCCCCCc3nc(c2ccc1ccccc1c2)cs3,drd3,0 +ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,drd3,0 +CC(C)n2c(c1cccc(/C=C/C(=O)NO)c1)nc3ccccc23,drd3,0 +COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,drd3,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,drd3,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,drd3,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,drd3,0 +ONC(=O)c2ccc(CNC(=O)CCCc1ccccc1)cc2,drd3,0 +CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,drd3,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,drd3,0 +ONC(=O)c2ccc(NC(=O)CCCCc1ccccc1)cc2,drd3,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,drd3,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,drd3,0 +CC(C)N4CCC[C@@H](n2c(c1cccc(/C=C/C(=O)NO)c1)nc(C)c2c3ccccc3)C4,drd3,0 +ONC(=O)Cc3ccc(c2csc(NC(=O)Cc1ccccc1)n2)s3,drd3,0 +Nc4nc(N)c3nc(CCc1cccc2ccccc12)cnc3n4,dyr,1 +Nc3nc(N)c2cc(/C=C/C(=O)Oc1ccccc1)ccc2n3,dyr,1 +Nc4nc(N)c3cc(NCc1cccc2ccccc12)cnc3n4,dyr,1 +Nc4nc(N)c3c(CSc2ccc1ccccc1c2)coc3n4,dyr,1 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+Nc4cc(N)c3nc(CCc2ccc(C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O)cc2)cnc3c4,dyr,1 +CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(O)=O)cc1)c3cnc2nc(N)nc(N)c2c3,dyr,1 +COc4cc(Cn1ccc3c1ccc2nc(N)nc(N)c23)cc(OC)c4OC,dyr,1 +CC(=O)Nc3cccc(OCc2cccc(N1C(N)=NC(N)=NC1(C)C)c2)c3,dyr,1 +Nc3nc(N)c2c(/C=C/c1ccccc1)cccc2n3,dyr,1 +COc2ccc(CC1CN=C(N)N=C1N)cc2OCc3ccccc3,dyr,1 +C[C@](CCC(O)=O)(NC(=O)c3ccc(CCC2CNc1nc(N)nc(N)c1C2)cc3)C(O)=O,dyr,1 +Nc3nc(=O)c2cc(CN(CC#C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)ccc2[nH]3,dyr,1 +Cc1nc(N)nc(N)c1NC(=O)C34CC2CC(CC(C2)C3)C4,dyr,1 +COc1ccccc1C(Cc2coc3nc(N)nc(N)c23)C4CC4,dyr,1 +CCc1nc(N)nc(N)c1c3ccc(Cl)c(N=NN(C)CC2OCCO2)c3,dyr,1 +Cc2c(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cnc3nc(N)nc(N)c23,dyr,1 +CC1(C)N=C(N)N=C(N)N1c5cccc(OCC34CC2CC(CC(C2)C3)C4)c5,dyr,1 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCOCC1)cc2)ccc3c4Nc5ccccc5,dyr,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2ccc1CCCc1c2)c3n4)c5)C6,dyr,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCCCC1)cc2)ccc3c4Nc5ccccc5,dyr,0 +O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5,dyr,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C[C@H]3COC(=O)N3)cc4)ncc5c6=O,dyr,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCC1)c2n3)cc4)CC5,dyr,0 +COc5ccc4cc(c3c(c1ccncc1)nc(c2ccc(S(C)=O)cc2C)n3C)ccc4c5,dyr,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)C1CCCC1)cc2)ccc3c4Nc5ccccc5,dyr,0 +CCc5ccc(n3cc(C(=O)NOC)c(=O)c4cnc(Nc2ccc(C1CCN(C)CC1)cc2)nc34)cc5,dyr,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(NCc3ccccc3)ncc4c5=O,dyr,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,dyr,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1ccncc1c2)c3)cc4)CC5,dyr,0 +Cc4ccc(Nc2c(C(N)=O)cnc3cc(c1ccc(S(C)(=O)=O)cc1)ccc23)cc4C,dyr,0 +CN4CC(c3ccc(NC(=O)c1nc(C#N)c[nH]1)c(C2=CCC(C)(C)CC2)c3)CN(C)C4=O,dyr,0 +NC(=O)c3cnc2cc(c1ccncc1)ccc2c3Nc4n[nH]c5ccccc45,dyr,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1c(N)noc1c2)c3)cc4)CC5,dyr,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,dyr,0 +Cc4cc(c3c(C1CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,dyr,0 +COc4cc3ncn(c2cc(OCc1ccccc1C(F)(F)F)c(C(N)=O)s2)c3cc4OC,dyr,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)C1CC1)cc2)ccc3c4Nc5ccccc5,dyr,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(OC)nc3)ncc4c5=O,dyr,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(c1ccccc1)c2n3)cc4)CC5,dyr,0 +COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)c4cc5OC,dyr,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCCC1)c2n3)cc4)CC5,dyr,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCNC(=O)C3)cc4)ncc5c6=O,dyr,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,dyr,0 +CN4CC(c3ccc(NC(=O)c1nc(C#N)c[nH]1)c(C2=CCCCCC2)c3)CN(C)C4=O,dyr,0 +Clc4ccc(Nc2nnc(Cc1ccncc1)c3ccccc23)cc4,dyr,0 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(N3CCNCC3)cc4)ncc5c6=O,dyr,0 +CN6CCN(Cc5ccc4c(Cc3c(c2csc(C#CCOc1ccccc1)c2)n[nH]c34)c5)CC6,dyr,0 +Cc4cc(c3c(C1=CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,dyr,0 +CS(=O)(=O)c4cccc(c2cnc(N)c3c(c1ccc(F)c(Cl)c1)csc23)c4,dyr,0 +Cc2ccc(C(=O)NC1CC1)cc2c4ccc3ccncc3c4,dyr,0 +Cc4cc(c3c(c1ccccc1)c2cc(Cl)ccc2[nH]c3=O)[nH]n4,dyr,0 +Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2NC(=O)c3cccnc3,dyr,0 +CCc4ccc(c2c(c1cnc(C)[nH]1)c(=O)[nH]c3ccc(Cl)cc23)cc4,dyr,0 +Cc4cc(c3c(C1=CCCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,dyr,0 +CN4CCN(c3ccc(NC(=O)c1ccc(C#N)o1)c(c2ccccc2C)c3)CC4,dyr,0 +CONC(=O)c5cn(C1CCCCC1)c4nc(Nc3ccc(CCN2CCCC2)cc3)ncc4c5=O,dyr,0 +CN4C(=O)CC(c3ccc(NC(=O)c1nc(C#N)c[nH]1)c(C2=CCCCC2)c3)CC4=O,dyr,0 +c1cc2nc(c1)CCNCCN(CCNCC2)Cc3ccc(cc3)CN4CCNCCc5cccc(n5)CCNCC4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CNCc4ccccn4)C5CCCc6c5nccc6,dyr,0 +c1ccc(c(c1)CN)CN(Cc2[nH]c3ccccc3n2)C4CCCc5c4nccc5,dyr,0 +CN1CCC(CC1)n2c3ccccc3nc2CN(C)C4CCCc5c4nccc5,dyr,0 +c1cc(ccc1CN2CCCNCCNCCNCCC2)CN3CCCNCCNCCNCCC3,dyr,0 +CC(C)N1CCC[C@@H](C1)Cn2c3ccccc3nc2CN(C)[C@H]4CCCc5c4nccc5,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CN)C4CCCc5c4nccc5,dyr,0 +CN(C)CC(=O)NCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C/CN)C3CCCc4c3nccc4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3CCCc4c3nccc4,dyr,0 +CN(C)CCCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,dyr,0 +C1CCC(CC1)/N=C(/NC2C3CC4CC(C3)CC2C4)\SCC5=CSC6=NCCN56,dyr,0 +c1ccnc(c1)NCc2ccc(cc2)CNc3ccccn3,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CC#CCN)C3CCCc4c3nccc4,dyr,0 +CNCCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,dyr,0 +CN(Cc1nc2ccccc2n1CCCN)C3CCCc4c3nccc4,dyr,0 +CC(C)(C)C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,dyr,0 +CN(C)CCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCCCN)C3CCCc4c3nccc4,dyr,0 +C1CCCC(CCC1)N/C(=N/C2CCCCCCC2)/SCC3=CSC4=NCCN34,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C\CN)C3CCCc4c3nccc4,dyr,0 +CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCCC3)/NC4CCCCCC4)C,dyr,0 +C1CCC(CC1)/N=C(/NC23CC4CC(C2)CC(C4)C3)\SCC5=CSC6=NCCN56,dyr,0 +C1CCCC(CCC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,dyr,0 +CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCN)C3CCCc4c3nccc4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCC#N)C3CCCc4c3nccc4,dyr,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCCN)C3CCCc4c3nccc4,dyr,0 +C1CCCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,dyr,0 +c1ccnc(c1)CNCc2ccc(cc2)CN3CCCNCCNCCCNCC3,dyr,0 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+ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,dyr,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,dyr,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,dyr,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,dyr,0 +ONC(=O)\C=C\c4ccc3c(=O)n([C@H](COC(=O)c1ccccc1)c2ccccc2)c(=O)c3c4,dyr,0 +CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,dyr,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,dyr,0 +ONC(=O)\C=C\c2cccc(S(=O)(=O)Nc1ccccc1)c2,dyr,0 +ONC(=O)CCCCCNC(=O)C=c2c1ccccc1c3ccccc23,dyr,0 +CN4CCC(C(=O)N[C@@H](CCCCCC(C)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)CC4,dyr,0 +Cc2nc1ccccc1n2CCNCc3ccc(/C=C/C(=O)NO)cc3,dyr,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,dyr,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,dyr,0 +ONC(=O)\C=C\c4ccc(CN(CCOC(=O)NCc1ccoc1)CCc2c[nH]c3ccccc23)cc4,dyr,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,dyr,0 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,dyr,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,dyr,0 +ONC(=O)CCCCC[C@@H]4NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC4=O,dyr,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,dyr,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,dyr,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,dyr,0 +ONC(=O)CCCCCCNC(=O)c2cn(c1ccccc1)c3ccccc23,dyr,0 +COc4ccc3[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c2nc1ccc(Cl)cc1[nH]2)c3c4,dyr,0 +ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,dyr,0 +Cc3c(c1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCc4ccccc4,dyr,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,dyr,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,dyr,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCc3ccccc3)c4,dyr,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,dyr,0 +C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,dyr,0 +Cc3c(Cc1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCc4ccccc4,dyr,0 +CCN4CCC[C@@H](n2c(C)c(c1ccccc1)nc2c3cccc(/C=C/C(=O)NO)c3)C4,dyr,0 +Cc3nc(Cc1ccccc1)n(CCc2ccccc2)c3c4cccc(/C=C/C(=O)NO)c4,dyr,0 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+C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,esr1,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,esr1,0 +ONC(=O)\C=C\c4ccc3n(CCN1CCCC1)c(CCc2ccccc2)nc3c4,esr1,0 +N[C@@H](Cc1ccccc1)C(=O)Nc2ccccc2c3ccc(NC(=O)CCCCCCC(=O)NO)cc3,esr1,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,esr1,0 +C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,esr1,0 +Nc1ccccc1NC(=O)c4ccc(C(C(=O)Nc2ccccc2)C(=O)Nc3ccccc3)cc4,esr1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,esr1,0 +COc4ccc3[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c2nc1ccc(Cl)cc1[nH]2)c3c4,esr1,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,esr1,0 +ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,esr1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,esr1,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,esr1,0 +OCCN(CCc2cnc1ccccc1c2)Cc3ccc(/C=C/C(=O)NO)cc3,esr1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,esr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,esr1,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,esr1,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,esr1,0 +COc5ccc4[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)c4c5,esr1,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,esr1,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,esr1,0 +ONC(=O)c2ccc(CNC(=O)CCCc1ccccc1)cc2,esr1,0 +CN1CCCCC1N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(c2ccccc2)cs3,esr1,0 +ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1Cc2ccc(F)cc2)cc3,esr1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,esr1,0 +N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3ccccc3c4ccc(NC(=O)CCCCCCC(=O)NO)cc4,esr1,0 +ONC(=O)c2ccc(NC(=O)CCCCc1ccccc1)cc2,esr1,0 +COc2nc1ccccc1cc2c4cnc([C@H](CCCCCC(C)=O)NC(=O)C3CN(C)C3)[nH]4,esr1,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,esr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,esr1,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,esr1,0 +ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,esr1,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,esr1,0 +ONC(=O)CCCCCC(Oc2cccc(Oc1ccccc1)c2)C(=O)Nc3ccccc3,esr1,0 +Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,esr1,0 +ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,esr1,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,esr1,0 +ONC(=O)\C=C\c3ccc(CNCCCCc1c[nH]c2ccccc12)cc3,esr1,0 +ONC(=O)CCCCCNC(=O)C=c2c1ccccc1c3ccccc23,esr1,0 +ONC(=O)c3ccc(CN1CC(=O)Nc2ccccc12)cc3,esr1,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,esr1,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,esr1,0 +C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,esr1,0 +ONC(=O)c4ccc(CN2[C@@H](Cc1ccccc1)C(=O)Nc3ccccc23)cc4,esr1,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,esr1,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,esr1,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCc3ccccc3)c4,esr1,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,esr1,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,esr1,0 +ONC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c2ccccc2,esr1,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,esr1,0 +Cc3c(Cc1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCN4CCOCC4,esr1,0 +Oc1ccc4c(c1)oc3oc2cc(O)cc(O)c2c(=O)c34,esr2,1 +CC(=O)[C@H]4CC[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@H]2CC[C@@]34C,esr2,1 +C[C@]34CC[C@H]1[C@@H](CCC2=CC(=C)CC[C@]12C)[C@@H]3CC[C@@H]4O,esr2,1 +OC(CCN1CCCCC1)c6ccc(C4c2ccc(O)cc2Cc5sc3cc(O)ccc3c45)cc6,esr2,1 +Oc1ccc3c(c1)oc(=O)c4c2ccc(O)cc2oc34,esr2,1 +Oc4ccc3c(=O)n(c1ccc(O)c2ccccc12)c(=O)c3c4,esr2,1 +Oc4ccc3C(Cc1ccccc1)N(c2ccccc2)CCc3c4,esr2,1 +Cc4c(c1ccc(O)cc1)n(Cc3ccc(OCCN2CCCCC2)cc3)c5ccc(O)cc45,esr2,1 +Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C(=O)c3ccco3)CC4)cc5)cc6,esr2,1 +Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C(=O)c3ccc(N(=O)=O)cc3)CC4)cc5)cc6,esr2,1 +Oc4ccc3C2=Nc1ccc(O)cc1OC2Cc3c4,esr2,1 +Oc4ccc3c(c1ccccc1)c(C(=O)c2ccccc2Cl)oc3c4,esr2,1 +Brc2cc1OCOc1cc2[C@@H]4Nc3ccccc3[C@@H]5C=CC[C@H]45,esr2,1 +Oc4ccc(n2c(c1ccccc1)nc3ccccc23)cc4,esr2,1 +Cc6cc(C)nc(N5CCN(c4ccc(C(=O)c2c(c1ccc(O)cc1)sc3cc(O)ccc23)cc4)CC5)n6,esr2,1 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+CCC(C)CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,esr2,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](CCc1nn[nH]n1)CC[C@H]2CN3,esr2,0 +CC(C)CCN3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,esr2,0 +CC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,esr2,0 +N[C@@H](Cn2ccc(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,esr2,0 +CCOC(=O)c4ccc(NC(=O)NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2C(F)(F)F)c3)cc4,esr2,0 +CCOC(=O)c4cn3c2Cc1cc(NC(=O)NC)ccc1c2nc(O)c3n4,esr2,0 +N[C@@H](Cn2cc(Br)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,esr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CNCCCc1ccccc1)c2)cc34,esr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(N(=O)=O)cc1)c2)cc34,esr2,0 +N[C@@H](C[C@@H](C/C=C/c2ccc(c1ccccc1)cc2)C(O)=O)C(O)=O,esr2,0 +CCC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,esr2,0 +CCN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,esr2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(CCc1ccccc1)CC2)c3)cc45,esr2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCC(c1ccccc1)CC2)c3)cc45,esr2,0 +CNC(=O)Nc1ccc2c(c1)C(CC(O)=O)c3c2nc(O)c4nccn34,esr2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccccc1C(O)=O)c2=O,esr2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccoc1C(O)=O)c2=O,esr2,0 +N[C@@H](C[C@@H](C/C=C/c2ccc1ccccc1c2)C(O)=O)C(O)=O,esr2,0 +Cn2nnc(c1onc(O)c1C[C@H](N)C(O)=O)n2,esr2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1c(Br)c(Br)sc1C(O)=O)c2=O,esr2,0 +CN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,esr2,0 +OC(=O)c2cc1cc(N(=O)=O)c(N(=O)=O)cc1nc2O,esr2,0 +COc1ccccc1\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O,esr2,0 +N[C@@H](Cn2cc(C(F)(F)F)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,esr2,0 +CCN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,esr2,0 +CCOC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,esr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(Br)cc1)c2)cc34,esr2,0 +CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,esr2,0 +N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O,esr2,0 +CC1CCC=C(C[C@H](N)C(O)=O)c2c(O)noc12,esr2,0 +On2c(=O)c(=O)[nH]c3cc(N(=O)=O)c(n1ccnc1)cc23,esr2,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1nc2O,esr2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(Cc1ccccc1)CC2)c3)cc45,esr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(O)=O)C(O)=O,esr2,0 +N[C@@H](Cn2c1CSCc1c(=O)[nH]c2=O)C(O)=O,esr2,0 +ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,esr2,0 +ONC(=O)c4ccc(CN2[C@H](Cc1ccccc1)C(=O)Nc3ccccc23)cc4,esr2,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,esr2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,esr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,esr2,0 +Nc1ccccc1NC(=O)c4ccc(C(C(=O)Nc2ccccc2)C(=O)Nc3ccccc3)cc4,esr2,0 +ONC(=O)c3ccc(CN1CC(=O)Nc2ccccc12)cc3,esr2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,esr2,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,esr2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,esr2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,esr2,0 +N[C@@H](Cc1ccccc1)C(=O)Nc2ccccc2c3ccc(NC(=O)CCCCCCC(=O)NO)cc3,esr2,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,esr2,0 +COc5ccc4[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)c4c5,esr2,0 +CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,esr2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,esr2,0 +ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,esr2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,esr2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,esr2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,esr2,0 +ONC(=O)\C=C\c4ccc3c(=O)n([C@H](COC(=O)c1ccccc1)c2ccccc2)c(=O)c3c4,esr2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,esr2,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,esr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,esr2,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,esr2,0 +ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,esr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,esr2,0 +ONC(=O)\C=C\c4ccc3n(CCN1CCCC1)c(CCc2ccccc2)nc3c4,esr2,0 +CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,esr2,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,esr2,0 +CC(C)C[C@H]2C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)NO)C(=O)C23CCCC3,esr2,0 +ONC(=O)c2ccc(CNC(=O)CCCc1ccccc1)cc2,esr2,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,esr2,0 +O=C(CCCCCCS(=O)(=O)c2ccc1ccccc1c2)c3ncco3,esr2,0 +ONC(=O)c2ccc(NC(=O)CCCCc1ccccc1)cc2,esr2,0 +ONC(=O)CCCCCCNC(=O)c3cc2cc(OCc1ccccc1)ccc2[nH]3,esr2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,esr2,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,esr2,0 +Nc2ccc(c1ccncc1)cc2NC(=O)c3ccccc3,esr2,0 +COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,esr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,esr2,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,esr2,0 +CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(c2ccccc2)cs3,esr2,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,esr2,0 +ONC(=O)c3cc(CCCCC(=O)Nc2cnc1ccccc1c2)on3,esr2,0 +OCCN(CCc2cnc1ccccc1c2)Cc3ccc(/C=C/C(=O)NO)cc3,esr2,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,esr2,0 +Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc2ccccc2,esr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,esr2,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,esr2,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,esr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,esr2,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,esr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,esr2,0 +C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,esr2,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,esr2,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,esr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCCCC3)c4,esr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,esr2,0 +NC(=N)c4cccc(OCC(Cc1ccccc1)NC(=O)c3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,fa10,1 +NC(=N)c5cccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2cnc3ncccc23)cc4F)c5,fa10,1 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2ccnc2CN3CCCC3)cc4F)cc56,fa10,1 +COc4ccc(NC(=O)c2ccc(c1ccccc1S(N)(=O)=O)cc2)c(Oc3cccc(C(N)=N)c3)c4,fa10,1 +COc2cc(Cl)cc(C(=O)Nc1ccc(Cl)cn1)c2NC(=O)c4ccc(n3ccccc3=O)nc4,fa10,1 +COc7ccc(n6nc(Cn1nccn1)c5CCN(c4ccc(c2ccccc2CN3CC[C@@H](O)C3)cc4)C(=O)c56)cc7,fa10,1 +NC(=N)c5ccc(CNC(=O)[C@@H]4CC[C@H]3CN(S(=O)(=O)C(c1ccccc1)c2ccccc2)CC(=O)N34)cc5,fa10,1 +CC(=N)N6CCC(Oc1ccc5c(c1)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4ccccc45)CC6,fa10,1 +Clc4c[nH]c5cc(C(=O)N[C@@H]1CCCC[C@@H]1NCc3ccc(n2ccccc2=O)cc3)ccc45,fa10,1 +CS(=O)(=O)c1ccccc1c4ccc(N3CCC(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)C3=O)c(F)c4,fa10,1 +Clc4ccc(NS(=O)(=O)c1ccccc1NC(=O)c3ccc(n2ccccc2=O)cc3)nc4,fa10,1 +Clc4c[nH]c5cc(C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c3ccc(N2CCCC2=O)cc3)ccc45,fa10,1 +Cc5cc(C(=O)Nc2ccc(N1CCOCC1=O)cc2)n(c4ccc3cc(Cl)ccc3c4)n5,fa10,1 +NC(=N)c6cccc(n2nc(Cn1ccnc1)cc2C(=O)Nc5ccc(n3cnc4ccccc34)cc5)c6,fa10,1 +NC(=N)c5cccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2cnc3cc(N(=O)=O)ccc23)cc4F)c5,fa10,1 +CC(C)(CNC(=O)c2ccc(n1ccccc1=O)cc2)NC(=O)c4ccc3c(Cl)c[nH]c3c4,fa10,1 +NC(=N)c4cccc(Oc1cc(Br)ccc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4,fa10,1 +CN1CCN=C1c4ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)cc4,fa10,1 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+N[C@@H](Cn2ccc(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,fgfr1,0 +CCOC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,fgfr1,0 +N[C@H](Cn1c(=O)c(=O)[nH]c2ccccc12)C(O)=O,fgfr1,0 +CC(C)n2nnc(c1onc(O)c1CC(N)C(O)=O)n2,fgfr1,0 +N[C@@H](Cn2cc(Br)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,fgfr1,0 +N[C@@H](Cn2cc(C(F)(F)F)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,fgfr1,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2c3nn[nH]n3,fgfr1,0 +CCCn2nnc(c1onc(O)c1CC(N)C(O)=O)n2,fgfr1,0 +CN1CCCC15c2ccccc2c4nc(O)c3nccn3c45,fgfr1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,fgfr1,0 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,fgfr1,0 +ONC(=O)/C=C/C2CCC(c1ccc(O)cc1)CC2,fgfr1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,fgfr1,0 +ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,fgfr1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,fgfr1,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,fgfr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,fgfr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,fgfr1,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,fgfr1,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,fgfr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,fgfr1,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,fgfr1,0 +Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,fgfr1,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,fgfr1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,fgfr1,0 +Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,fgfr1,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,fgfr1,0 +COc3ccc(NCc2ccc(C(=O)Nc1ccccc1O)cc2)cc3OC,fgfr1,0 +ONC(=O)\C=C\c2ccc(CNC(=O)c1cccnc1)cc2,fgfr1,0 +ONC(=O)\C=C\c2ccc(CNC(=O)c1ccccn1)cc2,fgfr1,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,fgfr1,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,fgfr1,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,fgfr1,0 +ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,fgfr1,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,fgfr1,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,fgfr1,0 +ONC(=O)CCC2=CCCN(CCc1ccccc1)C2=O,fgfr1,0 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,fgfr1,0 +CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,fgfr1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(c1ccc(I)cc1)nn2)c3,fgfr1,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,fgfr1,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,fgfr1,0 +ONC(=O)\C=C\c2cccc(S(=O)(=O)Nc1ccccc1)c2,fgfr1,0 +Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,fgfr1,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,fgfr1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,fgfr1,0 +CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,fgfr1,0 +COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,fgfr1,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,fgfr1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,fgfr1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(C1CCCCC1)nn2)c3,fgfr1,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,fgfr1,0 +Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc2ccccc2,fgfr1,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,fgfr1,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,fgfr1,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,fgfr1,0 +ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,fgfr1,0 +ONC(=O)c2ccc(NC(=O)c1ccccc1)cc2,fgfr1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,fgfr1,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,fgfr1,0 +CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,fgfr1,0 +COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,fgfr1,0 +CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,fgfr1,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,fgfr1,0 +O=C(CCCCCCc3nnc(c2ccc(c1ccccc1)cc2)o3)c4ncco4,fgfr1,0 +ONC(=O)c2ccc(NC(=O)CCc1ccccc1)cc2,fgfr1,0 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+Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCN2CCOCC2)c3c4ccccc4,fkb1a,0 +CC(C)n2c(c1cccc(/C=C/C(=O)NO)c1)nc3ccccc23,fkb1a,0 +CC(C)C[C@H]3CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(O)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N3,fkb1a,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3Cc4ccccc4,fkb1a,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCCC3)c4,fkb1a,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,fkb1a,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3C,fkb1a,0 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3ccccc3)Cc5cc(C#N)ccc45,fnta,1 +Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c5ccc4n(C)c(=O)cc(c3cccc(Cl)c3)c4c5,fnta,1 +Clc5ccc4C(N2CCN(C(=O)Oc1ccccc1)CC2)c3ncccc3C=Cc4c5,fnta,1 +Clc5ccc4C(=C2CCN(C(\NC#N)=N\Cc1cccn(=O)c1)CC2)c3ncccc3CSc4c5,fnta,1 +Cc1ccccc1c4cc(C(O)(c2ccc(C#N)cc2)c3cncn3C)ccc4C#N,fnta,1 +N#Cc7ccc(COCc1cncn1Cc2ccc(C#N)cc2c3cccc4ccccc34)c(c6ccc5OCOc5c6)c7,fnta,1 +Cc4ccc(CC(=O)Nc2ccc(NC(=O)CCCc1ccccc1)cc2C(=O)c3ccccc3)cc4,fnta,1 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\CCc1c[nH]cn1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1OCc2cc(F)cc(F)c2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(Cn2cncc2Cc3ccc(C#N)cc3)cnc45,fnta,1 +Clc5ccc4C(N2CCN(C(=O)Cc1ccncc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(NCCc2ccccc2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +Cn1cnnc1C(O)(c2ccc(Cl)cc2)c5ccc4nc(O)cc(c3cccc(Cl)c3)c4c5,fnta,1 +CN(Cc1cncn1C)c4ccc(C#N)c(c2cccc3ccccc23)c4,fnta,1 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)NCc5c[nH]cn5,fnta,1 +Cc1ccccc1CN5Cc2ccccc2CC(NCc3cncn3Cc4ccc(C#N)cc4)C5=O,fnta,1 +Cn1cnnc1C(c2ccc(Cl)cc2)c5ccc4n(C)c(=O)cc(c3cccc(Cl)c3)c4c5,fnta,1 +Cc5ccc(C#CC(O)(c3ccc(C#N)c(c1cccc2ccccc12)c3)c4cncn4C)cn5,fnta,1 +N[C@@H](CS)C(=O)Nc4ccc(NC(=O)Cc1cccc2ccccc12)c(C(=O)c3ccccc3)c4,fnta,1 +O=C(CCc1cncn1Cc2ccc(C#N)cc2)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,1 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(C(NC=O)c2cncn2Cc3ccc(C#N)cc3)ccc45,fnta,1 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c5ccc4nc(O)cc(c3cccc(Cl)c3)c4c5,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(NCc2cccc(F)c2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)NCc5ncc[nH]5,fnta,1 +Brc5ccc(CCN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3c4)cc5,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(NCC2CCCO2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +Clc4ccc3C(N2CCN(C(=O)Cc1cccnc1)CC2)c5c(CCc3c4)cccn5=O,fnta,1 +COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccccc4)CP(O)(O)=O,fnta,1 +COCCN(C)C(=O)c4cn(Cc1cncn1Cc3ccc2OCOc2c3)cc4c5cccc6ccccc56,fnta,1 +CC[C@H]2NCc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc(NC2=O)c3c4)c5,fnta,1 +Cn1cncc1CN[C@H](Cc2ccc(C#N)cc2)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,1 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(Cn2cncc2Cn3ccc(C#N)c3)ccc45,fnta,1 +Cn1cncc1C(OCc4ccc(C#N)c(c3ccc2ccccc2c3)n4)c5ccc(C#N)cc5,fnta,1 +O=C4[C@@H](N(Cc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c2cncc(Cc1ccccc1)c2)cc3c4ccccc4C)C(O)=O,fnta,1 +Clc5cc(Cl)c4[C@@H](N2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\CCCn1ccnc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +Clc5ccc4C(=C2CCN(C(\NC#N)=N/c1ccc(C#N)cc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +CC6(c1cccc2ccccc12)N(Cc4ccc(Oc3ccccc3)cc4)C(=O)N(CCCn5ccnc5)C6=O,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(N2CCCC(O)C2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +CN5CCC(OC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)CC5,fnta,1 +CN5CCCC(NC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)C5,fnta,1 +CC6(c1cccc2ccccc12)N(Cc4cccc(Oc3ccccc3)c4)C(=O)N(CCCn5ccnc5)C6=O,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c2cnc1ccccc1c2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=C(N3CCN(CCc1c[nH]cn1)c2ccccc2C3)c4cccc5ccccc45,fnta,1 +O=C(N1CCCCC1)c3cn(Cc2c[nH]cn2)cc3c4cccc5ccccc45,fnta,1 +O=C(NC23CC1CC(CC(C1)C2)C3)N6CCN(Cc4cncn4Cc5ccc(C#N)cc5)CC6,fnta,1 +Cn1cncc1CN(C(=O)c2ccccc2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,1 +Cn1cncc1Cn6cc(C(=O)c3ccc(Oc2ccccc2)cc3)c(c4cccc5ccccc45)c6,fnta,1 +CC(C)C[C@H](NC(=O)c2ccc(NCc1c[nH]cn1)cc2c3cccc4ccccc34)C(O)=O,fnta,1 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,1 +N[C@@H](CS)C(=O)Nc4ccc(NC(=O)C(c1ccccc1)c2ccccc2)c(C(=O)c3ccccc3)c4,fnta,1 +N#Cc5ccc(Cn1cncc1Cn4cc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1 +Cn1cncc1C(OCc3nc(N2CCC(O)CC2)c(C#N)cc3c4cccc(Cl)c4)c5ccc(C#N)cc5,fnta,1 +Clc5cccc(N4CCN(Cc1cncn1Cc3ccc(Oc2ccccc2)c(C#N)c3)CC4=O)c5,fnta,1 +CSCC[C@H](NC(=O)c3cc(CCc1ccccc1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=C(N[C@H](Cc1cccc2ccccc12)C(=O)NCCc3c[nH]cn3)C5Cc4ccccc4C5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1cc(F)cc(F)c1)c2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=C(N(Cc1nncn1Cc2ccc(C#N)cc2)c4ccc(Oc3ccccc3)cc4)c6ccc5ccccc5n6,fnta,1 +Cn1cncc1CN(Cc2ccc(C#N)c(Br)c2)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,1 +CSCC[C@H](NC(=O)c3cc(c1cc(Cl)cc(Cl)c1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(C(=O)c1ccccc1)c2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +Brc2ccc3Oc5cc(Cn1cncc1CNC4CCN(Cc2c3)C4=O)ccc5C#N,fnta,1 +CN5CCC(NC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)CC5,fnta,1 +Cn1cncc1CN5CC(N(Cc3cc2nsnc2cc3Cl)S(=O)(=O)c4ccccn4)Cc6cc(C#N)ccc56,fnta,1 +Cn1cncc1C(O)(c2ccc(C#N)cc2)c6ccc5n(C)c(=O)n(c4ccc3OCOc3c4)c5c6,fnta,1 +Clc5ccc4C(=C2CCN(C(\NC#N)=N/C1CC1)CC2)c3ncc(Br)cc3CCc4c5,fnta,1 +Fc5ccc(CCN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3n4)cc5,fnta,1 +COC5=C(C#N)CCN(C(=O)Cc1cncn1Cc4ccc(C#N)c(c2cccc3ccccc23)c4)C5,fnta,1 +CS(=O)(=O)N4Cc2cc(c1ccccc1)ccc2N(Cc3c[nH]cn3)CC4Cc5ccccc5,fnta,1 +Cn1cncc1C(OCc4ccc3n(C)c(=O)cc(c2cccc(Cl)c2)c3c4)c5ccc(C#N)cc5,fnta,1 +Clc5ccc(C[C@@H](NC(=O)C2c1ccccc1Oc3ccccc23)C(=O)NCCc4c[nH]cn4)cc5Cl,fnta,1 +Cc1ccccc1c5cc(C(OCc2cccc3cccnc23)c4cncn4C)ccc5C#N,fnta,1 +Clc5ccc4C(=C2CCN(C(\NC#N)=N\Cc1ccncc1)CC2)c3ncccc3CSc4c5,fnta,1 +Fc5ccc(CN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3c4)c(F)c5,fnta,1 +CC(C)N(Cc1ccncc1)C(=O)Cc3cn(Cc2ccccc2Br)c4ccccc34,fnta,1 +Oc5cc(c1ccccc1)c4cc(C(c2ccc(Cl)cc2)n3ccnc3)ccc4n5,fnta,1 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)Nc5cnccn5,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)nc2c4ccc3OC(F)(F)Oc3c4)c5ccc(C#N)cc5,fnta,1 +Cc4cc(N(CC1CC1)Cc2cnc(C)n2Cc3ccc(C#N)cc3)ccc4S(=O)(=O)c5ccccc5,fnta,1 +FC(F)(F)c5ccc(c4ccc(Cn1cncc1CN3CCN(c2cccc(Cl)c2)C(=O)C3)cn4)cc5,fnta,1 +Cn1cncc1CN(c4ccc(C#N)c(c2cccc3ccccc23)c4)S(=O)(=O)c5ccccc5,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2)c5ccc(C#N)c(c4cc3ccccc3s4)c5,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(N2CCOCC2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +Clc5ccc4C(N2CCN(C(\NC#N)=N\Cc1cccn(=O)c1)CC2)c3ncccc3CSc4c5,fnta,1 +CN(C)c4cccc5c(S(=O)(=O)N(CCN(Cc1cncn1C)c2ccc(C#N)cc2)Cc3ccccc3)cccc45,fnta,1 +Clc5ccc4C(N2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncccc3CSc4c5,fnta,1 +O=C4C(NCc1cncn1Cc2ccc(C#N)cc2)Cc3ccccc3CN4CC5CCCCC5,fnta,1 +Cc4ccc(CC(=O)Nc2ccc(NC(=O)CCCCc1ccccc1)cc2C(=O)c3ccccc3)cc4,fnta,1 +CCC4(c3cccc(Oc2cc(Cn1ccnc1)ccc2C#N)c3)CCCCN(C(C)=O)C4,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1C2(O)CCCCC2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cc1ccccc1c5cc(C(OCc3csc(c2ccc(Cl)cc2)n3)c4cncn4C)ccc5C#N,fnta,1 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cnccc1Cl)cc2c3ccccc3C)C(O)=O,fnta,1 +CC(=O)NC5CCN(c4nc(COC(c2ccc(C#N)c(c1ccccc1C(F)(F)F)c2)c3cncn3C)ccc4C#N)C5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1C(O)C2CCCCC2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=C(N1CCOCC1)c3cn(Cc2c[nH]cn2)cc3c4cccc5ccccc45,fnta,1 +CCCC[C@H]3CN(C(=O)c1cccc2ccccc12)CCN3Cc4cncn4Cc5ccc(C#N)cc5,fnta,1 +O=C(c1ccccc1)c4cccc(Oc3cc(Cn2ccnc2)ccc3C#N)c4,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(C(=O)Cc1ccccc1)c2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cn1cncc1C(N4CCC(C#N)=C(c2cccc3ccccc23)C4)c5ccc(C#N)cc5,fnta,1 +CN5CCN(c4nc(COC(c2ccc(C#N)c(c1ccccc1C(F)(F)F)c2)c3cncn3C)ccc4C#N)CC5,fnta,1 +Cn1cncc1CN(CC(=O)N4CCC(C#N)=C(c2cccc3ccccc23)C4)Cc5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(\C=C\c2cncc(c1ccccc1)c2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NC2CCCCC2)CC3)cc4)c5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c3cc(CC1CCCCC1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +SCCCOC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)C4Cc3ccccc3C4,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)c2cncc(F)c2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cn1cncc1Cn5cc(C(=O)N2CCOCC2)c(c3cccc4ccccc34)c5,fnta,1 +Cc1ccccc1c5cc(C(OCc2cccc3ccccc23)c4cncn4C)ccc5C#N,fnta,1 +Cn1cncc1C(OCc3ccc(C#N)c(NCC2CCOC2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,1 +Cn1cncc1C(O)(C#Cc2ccc(C#N)cc2c4ccc3OCOc3c4)c5ccc(C#N)cc5,fnta,1 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NCc2ccccc2)CC3)cc4)c5ccccc5,fnta,1 +CN4Cc1cccnc1C(N3CCN(C(\NC#N)=N\Cc2ccncc2)CC3)c5ccc(Cl)cc45,fnta,1 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NCCc2ccccc2)CC3)cc4)c5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(CC1CCCCC1)c2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cc1ccccc1c4cc(C(OCc2cc(Cl)nc(Cl)c2)c3cncn3C)ccc4C#N,fnta,1 +Cn1cncc1C(OCc3c(c2cccc(Cl)c2)cc(C#N)c(=O)n3C)c5ccc(C#N)c(c4cccc(Cl)c4)c5,fnta,1 +CS(=O)(=O)N4Cc2cc(c1cccnc1)ccc2N(Cc3c[nH]cn3)CC4Cc5ccccc5,fnta,1 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(Cn2cncc2Cc3ccc(C#N)cc3)ccc45,fnta,1 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+CN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,hxk4,0 +C[C@H](/C=C/C=C(\C)[C@H]1CN[C@H](C(O)=O)[C@H]1CC(O)=O)C(O)=O,hxk4,0 +N[C@@H](Cn2cc(Br)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,hxk4,0 +N[C@@H](Cn2cc(I)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,hxk4,0 +N[C@@H](Cn2cc(F)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,hxk4,0 +CCC(C)N3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,hxk4,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,hxk4,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,hxk4,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,hxk4,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,hxk4,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,hxk4,0 +COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,hxk4,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,hxk4,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,hxk4,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,hxk4,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c3cccnc3,hxk4,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,hxk4,0 +Nc2ccc(c1ccncc1)cc2NC(=O)c3ccccc3,hxk4,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,hxk4,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,hxk4,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,hxk4,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,hxk4,0 +Nc2ccc(c1ccoc1)cc2NC(=O)c3ccccc3,hxk4,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,hxk4,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,hxk4,0 +Nc2ccc(c1ccco1)cc2NC(=O)c3ccccc3,hxk4,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,hxk4,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,hxk4,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(c1ccc(I)cc1)nn2)c3,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,hxk4,0 +CN5CCN(c4ccc(C(=O)Nc3n[nH]c2CCN(S(=O)(=O)c1cc(F)cc(F)c1)Cc23)cc4)CC5,igf1r,1 +COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,igf1r,1 +COc3cc2CCN(C(=O)CN1CCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,igf1r,1 +Nc6nccn7cnc(c3ccc2ccc(c1ccccc1)nc2c3C5CC(N4CC4)C5)c67,igf1r,1 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,igf1r,1 +Fc6ccc(NC(=O)[C@@H]1CCC[C@H]1c5nc(Nc3cc(C2CC2)[nH]n3)c4cccn4n5)cn6,igf1r,1 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,igf1r,1 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,igf1r,1 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,igf1r,1 +CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,igf1r,1 +Cc4cc(N1CCOCC1)cc5nc(c3c(NC[C@@H](O)c2ccccc2Cl)cc[nH]c3=O)[nH]c45,igf1r,1 +FC(F)(F)c4cccc(Nc3ccnc(Nc2cccc(NC(=O)C1CC1)c2)n3)c4,igf1r,1 +Cc4cc(N1CCOCC1)cc5[nH]c(c3c(NCCc2ncn(C)c2Cl)cc[nH]c3=O)nc45,igf1r,1 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5cccc(N4CCOCC4)c5)n6)c7,igf1r,1 +Fc6ccc(C(=O)N1CCC[C@H]1c5nc(Nc3cc(C2CC2)[nH]n3)c4cccn4n5)cn6,igf1r,1 +Fc6ccc(NC(=O)C5=C(c4nc(Nc2cc(C1CC1)[nH]n2)c3cccn3n4)CCC5)cn6,igf1r,1 +Oc4ccc(CN(Cc1ccc(O)c(O)c1)c3ccc2OCOc2c3)cc4O,igf1r,1 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,igf1r,1 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc5nc3[nH]ccc3c6nc4cccc(F)c4c(=O)n56,igf1r,1 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,igf1r,1 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3cccc4ncccc34)c5cc[nH]c5n6,igf1r,1 +COc1ccccc1Cc7nc6ccc(c4nn(C3CCC(C2CCN(C)CC2)CC3)c5ncnc(N)c45)cc6[nH]7,igf1r,1 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,igf1r,1 +CN(CC5CC(C3=NC(c2cccc(OCc1ccccc1)c2)C4N3C=CN=C4N)C5)N6CCNCC6,igf1r,1 +CCCN5CCCC(c4ccc(Nc3nc(Nc1ccccc1C(N)=O)c2cc[nH]c2n3)c(F)c4)=C5,igf1r,1 +COc2cc(N1CCOCC1)ccc2Nc5nc(Nc3cc(F)ccc3C(N)=O)c4cc[nH]c4n5,igf1r,1 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,igf1r,1 +O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,igf1r,1 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,igf1r,1 +COc2cc1CCN(C(=O)CN(C)C)c1cc2Nc6nc(Nc4cccc3CNC(=O)c34)c5cc[nH]c5n6,igf1r,1 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+COc1ccccc1c3[nH]c2ccccc2c3C#C[C@]7(O)CC[C@H]6[C@@H]5CCc4cc(O)ccc4[C@H]5CC[C@@]67C,ital,0 +CN(C)C(=O)\C=C\c4ccc(N2CCc1cc(O)ccc1C2c3ccccc3)cc4,ital,0 +CCC[C@@H]1C[C@@H]4C[C@]13Cc2cc(O)ccc2C3=C(C)C4=O,ital,0 +CN(Cc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,ital,0 +CN(CCc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,ital,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)C#Cc6cccc7c(=O)cc(c5ccccc5)oc67,ital,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)c6ccc5COCc5c6,ital,0 +CCC[C@@H]1CC[C@@H]4C[C@]13Cc2cc(O)ccc2C3=C(C)C4=O,ital,0 +CCCCC25CCC(=O)C(C1CC1)=C2c4ccc3[nH]ncc3c4C5,ital,0 +Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(S(=O)(=O)c4ccc3ccccc3c4)CCc5c6,ital,0 +CCC(C(c1ccc(O)cc1)c3ccc(OCCN(C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc3)c4ccccc4,ital,0 +Oc4ccc3C(CC1CCCCC1)N(c2ccccc2)CCc3c4,ital,0 +CC4=C2c1ccc(O)cc1CC2(Cc3ccccc3)CCC4=O,ital,0 +Oc6ccc5c(c1cccc2ccccc12)c(C(=O)c4ccc(c3ccccc3)cc4)oc5c6,ital,0 +Oc5ccc(C3CN(S(=O)(=O)c1cccc2ccccc12)Cc4cc(O)ccc34)cc5,ital,0 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+CC3(C)OC(=O)C(Oc2ccc1[nH]ccc1c2)=C3c4ccc(S(C)(=O)=O)cc4,pgh2,1 +NS(=O)(=O)c4ccc(n3nc(C(F)(F)F)c2CSc1ccccc1c23)cc4,pgh2,1 +CC2(C)OC(=O)C(Oc1ncccn1)=C2c3ccc(S(C)(=O)=O)cc3,pgh2,1 +CC2(C)OC(=O)C(OC1CCC1)=C2c3ccc(S(C)(=O)=O)cc3,pgh2,1 +C1C=CCc3c1c(c2ccccc2)[nH]c3c4ccccc4,pgh2,1 +CCOc3cc(NCc1cccs1)nc(c2ccc(S(C)(=O)=O)cc2)n3,pgh2,1 +CC2(C)OC(=O)C(Nc1ccccc1)=C2c3ccc(S(C)(=O)=O)cc3,pgh2,1 +Cc2[nH]c1cc(S(C)(=O)=O)ccc1c2C(=O)c3ccc(F)cc3,pgh2,1 +CS(=O)(=O)c3ccc(n1nncc1c2ccc(F)cc2)cc3,pgh2,1 +C1CCc3c(C1)c(c2ccccc2)[nH]c3c4ccccc4,pgh2,1 +COc4ccc(C3=C(c1ccc(S(C)(=O)=O)cc1)CN(c2ccccc2Cl)C3=O)cc4,pgh2,1 +CC3(C)OC(=O)C(Oc2ccc1ccccc1n2)=C3c4ccc(S(C)(=O)=O)cc4,pgh2,1 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(=S)o2)c3,pgh2,1 +CS(=O)(=O)c5ccc(C4=C(c2ccc1OCOc1c2)CC3(CC3)C4)cc5,pgh2,1 +O=c4n3CCc1c([nH]c2ccccc12)c3nc5ccccc45,pgh2,1 +CC(C)OC(=O)Cc3cc(c1ccc(S(C)(=O)=O)cc1)n(c2ccccc2)c3C,pgh2,1 +CS(=O)(=O)c4ccc(c1cc(Cl)cnc1c3ccc(C2CC2)nc3)cc4,pgh2,1 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(S)n2)c3,pgh2,1 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+N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(O)=O)C(O)=O,pgh2,0 +N[C@H](Cn1c(=O)c(=O)[nH]c2ccccc12)C(O)=O,pgh2,0 +CC(C)n2nnc(c1onc(O)c1CC(N)C(O)=O)n2,pgh2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,pgh2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,pgh2,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,pgh2,0 +ONC(=O)\C=C\c4ccc3n(CCN1CCCC1)c(CCc2ccccc2)nc3c4,pgh2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,pgh2,0 +ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,pgh2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,pgh2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,pgh2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,pgh2,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,pgh2,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,pgh2,0 +ONC(=O)CCCCCCN3c1cccc2cccc(c12)S3(=O)=O,pgh2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,pgh2,0 +ONC(=O)c2ccc(NC(=O)CCc1ccccc1)cc2,pgh2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,pgh2,0 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+Oc2ccc1C4=C(CCc1c2)c3ccc(O)cc3C4c6ccc(OCCN5CCCCC5)cc6,plk1,0 +Oc6ccc5c(c1cccc2ccccc12)c(C(=O)c4ccc3OCCCOc3c4)oc5c6,plk1,0 +Oc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc(c3ccccc3)cc4)sc5c6,plk1,0 +Oc4ccc3C(c2ccc(OCCN1CCCCC1)cc2)c5c(Cc3c4)ccc6cc(O)ccc56,plk1,0 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4C[C@H]3CCCC[C@H]3C4)cc5)cc6,plk1,0 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3cccnc3)CC4)n5,plk1,0 +CN(Cc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,plk1,0 +CN(CCc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,plk1,0 +CC4=C(c1ccc(O)cc1)C3(Cc2ccccc2C3)c5ccc(O)cc45,plk1,0 +Cc6cccc(C(=O)N5CCN(c4ccc(C(=O)c2c(c1ccc(O)cc1)sc3cc(O)ccc23)cc4)CC5)c6,plk1,0 +Oc4ccc3c(c2nc1ccc(O)cc1o2)cccc3c4,plk1,0 +Oc5ccc(c2sc1cc(O)ccc1c2C(=O)c4ccc(S(=O)(=O)CCN3CCCCC3)cc4)cc5,plk1,0 +Oc4ccc2c(ccc3c1ccccc1ccc23)c4O,plk1,0 +Cc4c(c1ccc(O)cc1)n(Cc3ccc(OCCN2CCCCCC2)cc3)c5ccc(O)cc45,plk1,0 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4C[C@H]3CCC[C@H]3C4)cc5)cc6,plk1,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)C#CCCCCC#Cc6cccc7c(=O)cc(c5ccccc5)oc67,plk1,0 +Oc5ccc(C1=c4ccc3=CC=C2CCCCC1C2n34)cc5,plk1,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2C)c3c45,plk1,0 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCCCC5)cc6,plk1,0 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccc3)CC4)n5,plk1,0 +CC(=O)O[C@H]2CCC1C4C(CC[C@@]12C)c3ccc(O)cc3C(=O)[C@H]4Sc5ccc(Br)cc5,plk1,0 +Oc5ccc(c2ccc1cc(O)ccc1c2Cc4ccc(OCCN3CCCCC3)cc4)cc5,plk1,0 +Oc4ccc3cc(c2nc1ccc(O)cc1o2)ccc3c4,plk1,0 +Cc3c(c1ccc(O)cc1)nn(c2ccc(O)cc2)c3c5ccc(CCCN4CCCCC4)cc5,plk1,0 +Oc5ccc4C2=C(c1ccco1)C(=O)CCC2(c3ccccc3)Cc4c5,plk1,0 +Oc7ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c6ccc(OCCN4CC3CC5CC(C3)CC4C5)cc6)cc7,plk1,0 +Oc4ccc(c3c(c1ccccc1)c2cc(O)cc(O)c2c3=O)cc4,plk1,0 +Oc5ccc(C4=C2c1ccc(O)cc1CC2(Cc3ccccc3)CCC4=O)cc5,plk1,0 +Oc4ccc([C@H]3Oc1ccc(O)cc1[C@H]2CCC(=O)C[C@H]23)cc4,plk1,0 +CN5CCC(c4ccc(C2N(c1cccc(O)c1)CCc3cc(O)ccc23)cc4)CC5,plk1,0 +Oc6ccc5C3=C(c2ccc(OCCN1CCCCC1)cc2)C(=O)CCC3(Cc4ccccc4)Cc5c6,plk1,0 +Oc1ccc5c(c1)sc6c2cc(O)ccc2n(Cc4ccc(OCCN3CCCCC3)cc4)c56,plk1,0 +CCN(Cc1ccncc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,plk1,0 +O=C5CCC4(Cc1ccccc1)Cc2c(ccc3[nH]ncc23)C4=C5c7ccc(OCCN6CCCCC6)cc7,plk1,0 +Oc4ccc(c3cc(c1ccc(O)cc1)cc(c2ccc(O)cc2)c3)cc4,plk1,0 +Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6cccc(OCCN5CCCCC5)c6,plk1,0 +Oc5ccc(C2=Cc1cc(O)ccc1C24Cc3ccccc3C4)cc5,plk1,0 +Oc4ccc3nc(c1ccc(O)c(F)c1)cc(c2ccccc2)c3c4,plk1,0 +Oc4ccc(c3ccc2c(c1ccccc1)c(O)ccc2c3)cc4,plk1,0 +C[C@H]2CCC[C@H](O)CCCCCc1cc(O)cc(O)c1C(=O)O2,plk1,0 +CC(=C)c1ccc5c(c1)c(c3ccc(OCCN2CCCCC2)cc3)cc4cc(O)cc(C)c45,plk1,0 +C[C@H]2CCCC(=O)CCCCCc1cc(O)cc(O)c1C(=O)O2,plk1,0 +Oc4ccc([C@H]3Oc1ccc(O)cc1[C@H]2CC(=O)CC[C@H]23)cc4,plk1,0 +Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6ccc(OCCCN5C(=O)CCC5=O)cc6,plk1,0 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(C(=O)N3CCOCC3)CC4)n5,plk1,0 +Oc4ccc3cc(c2nc1cc(O)ccc1o2)ccc3c4,plk1,0 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+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,plk1,0 +N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3ccccc3c4ccc(NC(=O)CCCCCCC(=O)NO)cc4,plk1,0 +CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,plk1,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,plk1,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,plk1,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,plk1,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,plk1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,plk1,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,plk1,0 +Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,plk1,0 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,plk1,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,plk1,0 +Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,plk1,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,plk1,0 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,plk1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,plk1,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,plk1,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,plk1,0 +ONC(=O)CCCCC[C@@H]4NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC4=O,plk1,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,plk1,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,plk1,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,plk1,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,plk1,0 +Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,plk1,0 +ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,plk1,0 +ON(CCCCCC(C(=O)Nc2cnc1ccccc1c2)C(=O)Nc4cnc3ccccc3c4)C=O,plk1,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,pnph,1 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,pnph,1 +OC[C@H]3CN(Cc1n[nH]c2c(O)ncnc12)CC3O,pnph,1 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,pnph,1 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,pnph,1 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,pnph,1 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,pnph,1 +OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,pnph,1 +Oc2ncnc3n(C[C@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,pnph,1 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,pnph,1 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,pnph,1 +Oc2[nH]cnc3c(C(CC#N)c1cccnc1)cnc23,pnph,1 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,pnph,1 +Nc3nc(O)c2[nH]c(NCc1ccco1)nc2n3,pnph,1 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,pnph,1 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,pnph,1 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,pnph,1 +Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,pnph,1 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,pnph,1 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,pnph,1 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,pnph,1 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CCl)[C@H]3O,pnph,1 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,pnph,1 +NC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CN3CCOCC3)cc4)ncc5c6=O,pnph,0 +CN6CCN(Cc5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,pnph,0 +COc5cc4nccc(Oc3ccc2c(C(=O)Nc1ccc(Cl)cc1)cccc2c3)c4cc5OC,pnph,0 +COc5ccc4c(Oc3ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(c1ccccc1)c2=O)nc3)ccnc4c5,pnph,0 +CONC(=O)c5cn(C1CCC(C)(C)CC1)c4nc(Nc3ccc(C2CCN(C)CC2)cc3)ncc4c5=O,pnph,0 +CONC(=O)c5cn(C1CCCCC1)c4nc(Nc3ccc(CCN2CCCC2)cc3)ncc4c5=O,pnph,0 +Cc5cccc(NC(=O)Nc4ccc(c3cnc2c(c1cnn(C)c1)ccn2c3N)cc4)c5,pnph,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,pnph,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2cnc1CCCc1c2)c3n4)c5)C6,pnph,0 +O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5,pnph,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,pnph,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCCCC1)cc2)ccc3c4Nc5ccccc5,pnph,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(C1CCCCC1)c2n3)cc4)CC5,pnph,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(NCc3ccccc3)ncc4c5=O,pnph,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCNC(=O)C3)cc4)ncc5c6=O,pnph,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCOCC1)cc2)ccc3c4Nc5ccccc5,pnph,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(c1ccccc1)c2n3)cc4)CC5,pnph,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCOCC3)cc4)ncc5c6=O,pnph,0 +CS(=O)(=O)c4cccc(c2cnc(N)c3c(c1ccc(F)c(Cl)c1)csc23)c4,pnph,0 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+Cc4cccc(NC(=O)Nc3ccc(c1cncc2n(C)nc(N)c12)cc3)c4,pnph,0 +CC(C)(C)c4cc(NC(=O)Nc3ccc(NC(=O)c2cc1ccccc1cn2)cc3)no4,pnph,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)C1CC1)cc2)ccc3c4Nc5ccccc5,pnph,0 +COc4cc3ncn(c2cc(OCc1ccccc1C(F)(F)F)c(C(N)=O)s2)c3cc4OC,pnph,0 +Nc3ncc(c1cccnc1)c4scc(c2ccc(F)c(Cl)c2)c34,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CNCc4ccccn4)C5CCCc6c5nccc6,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(Cc3ccc(cc3)CN)C4CCCc5c4nccc5,pnph,0 +Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N,pnph,0 +C1CCC(CC1)/N=C(/NC2C3CC4CC(C3)CC2C4)\SCC5=CSC6=NCCN56,pnph,0 +CN1CCC(CC1)n2c3ccccc3nc2CN(C)C4CCCc5c4nccc5,pnph,0 +CC(C)(C)C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +CC(C)N1CCC[C@@H](C1)Cn2c3ccccc3nc2CN(C)[C@H]4CCCc5c4nccc5,pnph,0 +CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCCC3)/NC4CCCCCC4)C,pnph,0 +C1CCCC(CCC1)N/C(=N/C2CCCCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +C1CCC(CC1)/N=C(/NC23CC4CC(C2)CC(C4)C3)\SCC5=CSC6=NCCN56,pnph,0 +c1cc(ccc1CN2CCCNCCNCCNCCC2)CN3CCCNCCNCCNCCC3,pnph,0 +C1CCCC(CC1)N/C(=N/C2CCCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CC#CCN)C3CCCc4c3nccc4,pnph,0 +CN(C)CC(=O)NCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,pnph,0 +C1CCCC(CCC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3,pnph,0 +C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCCN34,pnph,0 +CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C,pnph,0 +CN(C1CCCCC1)/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +CN(C)CCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,pnph,0 +C1CCCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +c1ccc(c(c1)CN)CN(Cc2[nH]c3ccccc3n2)C4CCCc5c4nccc5,pnph,0 +C1CCC(C1)N/C(=N/C2CCCC2)/SCC3=CSC4=NCCN34,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCN)C3CCCc4c3nccc4,pnph,0 +C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,pnph,0 +CN(C)CCCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C\CN)C3CCCc4c3nccc4,pnph,0 +c1ccnc(c1)NCc2ccc(cc2)CNc3ccccn3,pnph,0 +C1CCC(CC1)/N=C(/NC2CCCC2)\SCC3=CSC4=NCCN34,pnph,0 +CNCCCCN(Cc1[nH]c2ccccc2n1)C3CCCc4c3nccc4,pnph,0 +CN(Cc1nc2ccccc2n1CCCN)C3CCCc4c3nccc4,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCCN)C3CCCc4c3nccc4,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCC#N)C3CCCc4c3nccc4,pnph,0 +c1ccnc(c1)CNCc2ccc(cc2)CN3CCCNCCNCCCNCC3,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCCCN)C3CCCc4c3nccc4,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C/CN)C3CCCc4c3nccc4,pnph,0 +CCCCCCN/C(=N/C1CCCCC1)/SCC2=CSC3=NCCN23,pnph,0 +c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3CCCc4c3nccc4,pnph,0 +c1cc2nc(c1)CCNCCN(CCNCC2)Cc3ccc(cc3)CN4CCNCCc5cccc(n5)CCNCC4,pnph,0 +ONC(=O)C(NCc1cccc(C(F)(F)F)c1)c2cccc3ccccc23,pnph,0 +ON(C[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2c4nc3ccccc3[nH]4)C=O,pnph,0 +ON(C[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2c4nc3ccccc3o4)C=O,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c2cc(F)c(F)cc2N3CCC(O)CC3,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CCc2ccccc2)C3=O,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCC(O)CC2)c(F)c3,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCC(O)CC2)cc3,pnph,0 +ONC(=O)C(NCc1cccc(C(F)(F)F)c1)c2ccc(F)c(F)c2,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC(=O)Nc2cc(F)ccc2F)C3=O,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CCC2CCCCC2)C3=O,pnph,0 +ONC(=O)C(NCc1cccc(C(F)(F)F)c1)c2ccccc2F,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c4ccc(N3CCN(CCN2CCOCC2)CC3)cc4,pnph,0 +ONC(=O)CN1Cc2c(NC1=O)cccc2C(F)(F)F,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCC[C@H]2CO)c(F)c3,pnph,0 +ONCC(=O)Cc2cn(C(=O)OCc1ccccc1)c3ccc(Br)cc23,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCC[C@H]2CO)cc3,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c4ccc(N3CCN(CCN2CCCC2)CC3)cc4,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCN(CCO)CC2)c(F)c3,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCN(CCO)CC2)cc3,pnph,0 +COc2cccc(C(NCc1cccc(C(F)(F)F)c1)C(=O)NO)c2,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCOCC2)c(F)c3,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC2CCCCC2)C3=O,pnph,0 +Cc2c(CN(O)C=O)c1cc(Br)ccc1n2S(=O)(=O)c3ccccc3,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c4ccc(N3CCN(CCN2CCCC2)CC3)c(F)c4,pnph,0 +ONC(=O)CC3Sc1ccccc1N(Cc2ccccc2)C3=O,pnph,0 +ONC(=O)CN2Cc1c(Cl)cccc1NC2=O,pnph,0 +ONC(=O)CN2Cc1c(Br)cccc1NC2=O,pnph,0 +ON(C[C@@H](CC1CC1)C(=O)N2CCC[C@H]2c4nc3ccccc3[nH]4)C=O,pnph,0 +ON(C[C@@H](CC1CC1)C(=O)N2CCC[C@H]2c4nc3ccccc3o4)C=O,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3ccc(N2CCOCC2)cc3,pnph,0 +CCCCC(CC(=O)NO)S(=O)(=O)c2ccc1ccccc1c2,pnph,0 +O=C(CC2Sc1ccccc1NC2=O)NOCc3ccccc3,pnph,0 +CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c3nc2ccccc2[nH]3,pnph,0 +ONC(=O)CC(c1ccccc1)S(=O)(=O)c2ccccc2,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC2CCCCO2)C3=O,pnph,0 +ONC(=O)CC(c1ccco1)S(=O)(=O)c2ccccc2,pnph,0 +CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c3cc2ccccc2o3,pnph,0 +CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c3nc2ccccc2[nH]3,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC(=O)Nc2ccccn2)C3=O,pnph,0 +CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c3nc2ccccc2o3,pnph,0 +CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c3nc2ccccc2o3,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC(=O)N2CCCC2)C3=O,pnph,0 +ONC(=O)CN1Cc2c(NS1(=O)=O)cccc2C(F)(F)F,pnph,0 +CC(C)(C)[C@@H]1NC(=O)C(CN(O)C=O)CCCCCCCCCNC1=O,pnph,0 +ONC(=O)CC3Sc1ccccc1N(CC2CCC2)C3=O,pnph,0 +CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c3nc2ccccc2o3,pnph,0 +ONC(=O)CN2Cc1c(Cl)cccc1NS2(=O)=O,pnph,0 +NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O,pnph,0 +CCCCC(CC(=O)NO)S(=O)c2ccc1ccccc1c2,pnph,0 +ONC(=O)CN3Cc1c(Cl)cccc1N(CCCc2ccccc2)S3(=O)=O,pnph,0 +OC3=C(C(=O)c1ccccc1)N(CC(=O)c2ccc(N(=O)=O)cc2)S(=O)(=O)c4ccccc34,pnph,0 +FC(F)(F)c1cccnc1N4CCN(S(=O)(=O)c3ccc2ccccc2c3)CC4,pnph,0 +Cc6ccc5oc(C(=O)c1ccccc1)c(c4cnc3c(COc2ccccc23)c4)c5c6,pnph,0 +OC4=C(C(=O)c1ccccc1)N(CC(=O)c3ccc(c2ccccc2)cc3)S(=O)(=O)c5ccccc45,pnph,0 +Cn3c(c2ccc(c1cccnc1)cc2Cl)nnc3C5(c4ccc(Cl)cc4)CCC5,pnph,0 +Cc4ccc(C(=O)N3CCC(n1c(=O)[nH]c2ccccc12)CC3)cc4C,pnph,0 +CC(N3CCc2ccc1OCOc1c2CC3)C(=O)NC4C6CC5CC4CC(O)(C5)C6,pnph,0 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+CCN5CCN(c4ccc(C2N(c1ccccc1)CCc3cc(O)ccc23)cc4)CC5C,pnph,0 +Oc4ccc([C@@H]3Oc1ccc(O)cc1[C@@H]2CCC[C@@H]23)cc4,pnph,0 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c5ccccc5,pnph,0 +COc1ccccc1Cc3c(C(=O)c2ccc(C)cc2C)oc4cc(O)ccc34,pnph,0 +Oc6cccc(N2CCc1cc(O)ccc1C2c5ccc(N4CCN(CC3CC3)CC4)cc5)c6,pnph,0 +Oc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc(c3ccccc3)cc4)sc5c6,pnph,0 +Oc4ccc3c(c1ccccc1)c(C(=O)c2ccccc2Cl)oc3c4,pnph,0 +Fc2cc(C(=N)N1CCCCC1)ccc2NC(=O)c3cc(C(F)(F)F)nn3c5ccc4cc(Cl)ccc4c5,pnph,0 +Fc2cc(C(=N)N1CCCC1)ccc2NC(=O)c3cc(C(F)(F)F)nn3c5ccc4cc(Cl)ccc4c5,pnph,0 +NC(=O)c5nn(c2ccc1onc(N)c1c2)c6c(F)c(c4ccc(N3CCCCC3=O)cc4F)ccc56,pnph,0 +CN(c1ccncc1)c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,pnph,0 +NC(=N)c6cccc(Oc1ccc5c(c1)n(Cc3ccc2ccc(C(N)=N)cc2c3)c4ccccc45)c6,pnph,0 +NC(=N)c6cccc(n2nc(Cn1cnnn1)cc2C(=O)Nc5ccc(n3cnc4ccccc34)cc5)c6,pnph,0 +CS(=O)(=O)c1ccccc1c6ccc5N(C(=O)C2CC(C(F)(F)F)=NN2c4ccc3onc(N)c3c4)CCc5c6,pnph,0 +NC(=O)c6cc(C(=O)N2CCc3cc(N1CCCCC1=O)ccc23)n(c5ccc4onc(N)c4c5)n6,pnph,0 +Cc5cc(C(=O)Nc2ccc(c1ccccc1S(N)(=O)=O)cn2)n(c4ccc3cc(Cl)ccc3c4)n5,pnph,0 +CN1CCN=C1c5ccc(NC(=O)c2cc(C)nn2c4ccc3cc(Cl)ccc3c4)c(F)c5,pnph,0 +Cc5cc(C(=O)Nc2ncc(c1ccccc1S(N)(=O)=O)cn2)n(c4ccc3cc(Cl)ccc3c4)n5,pnph,0 +Cc5cc(C(=O)Nc2ccc(C(=O)N1CCCC1)cc2)n(c4ccc3cc(Cl)ccc3c4)n5,pnph,0 +CN(C)Cc1ccccc1c6ccc(c5nnc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4c5O)cc6,pnph,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2C[n+]3ccccc3)cc4F)cc56,pnph,0 +C[N+]5(C)CCc4nc(C(=O)N3CCN(S(=O)(=O)c2ccc1cc(Cl)ccc1c2)CC3)sc4C5,pnph,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2CN3CCCCC3)cc4F)cc56,pnph,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Cc3ccc(n2ccccc2=O)cc3F)cc45,pnph,0 +Nc6noc7ccc(N5N=C(C(F)(F)F)C4CCN(c3ccc(c1ccccc1CN2CC[C@@H](O)C2)cc3)C(=O)C45)cc67,pnph,0 +CS(=O)(=O)c1ccccc1c6ccc5N(C(=O)c2cc(C(N)=O)nn2c4ccc3onc(N)c3c4)CCc5c6,pnph,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2CN3CCCC3)cc4F)cc56,pnph,0 +Nc4noc5ccc(n1nnnc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3F)cc45,pnph,0 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+Fc2cc(C(=N)N1CCCCC1)ccc2NC(=O)c3nnnn3c5ccc4cc(Cl)ccc4c5,pnph,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Nc3ccc(N2CCOCC2)cc3F)cc45,pnph,0 +Nc4noc5ccc(n1nc(C(F)(F)F)cc1C(=O)Cc3ccc(N2CCCCC2=O)cc3)cc45,pnph,0 +NC(=O)c7cc(C(=O)N3CCc4cc(c1ccccc1CN2CCCC2)ccc34)n(c6ccc5onc(N)c5c6)n7,pnph,0 +Cn1ccnc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5,pnph,0 +NC(=N)c5cccc(C2=NO[C@H](Cn1cnnn1)[C@H]2C(=O)Nc4ccc(c3ccccc3S(N)(=O)=O)cc4)c5,pnph,0 +Nc4noc5ccc(n1nnnc1C(=O)Nc3ccc(C(=O)N2CCCC2)cc3F)cc45,pnph,0 +CN(C)Cc1ccccc1c6ccc(N5CC=Cc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4C5=O)cc6,pnph,0 +OC(=O)C5CCN(c4cccc(c3ccc(C(=O)Nc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cn2)cc3)c4)CC5,pnph,0 +CN(C)Cc1ccccc1c6ccc(N5CCCc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4C5=O)cc6,pnph,0 +Cc4nc3c(C)nn(c2ccc1onc(N)c1c2)c3c(=O)n4c7ccc(c5ccccc5CN6CC[C@@H](O)C6)cc7,pnph,0 +CN(C)C(=N)c4ccc(NC(=O)c1cc(C)nn1c3ccc2cc(Cl)ccc2c3)c(F)c4,pnph,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)NC4CCN(c2ccccc2CN3CCCC3)CC4)cc56,pnph,0 +CN(C)Cc1ccccc1c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,pnph,0 +CN(C)Cc1ncccc1c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,pnph,0 +Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2ccnc2CN3CCCC3)cc4F)cc56,pnph,0 +NC(=N)c5ccc4[nH]c(c3cccc(c2cc(CNC(=O)N1CCOCC1)ccc2O)c3O)cc4c5,pnph,0 +Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1ccccc1)c2)c3O)cc4n5,pnph,0 +Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1cccnc1)c2)c3O)cc4n5,pnph,0 +NC(=N)c4ccc(CNC(=O)Cc2c(F)c(NCc1ccccc1)ccc2c3cccc(N)c3)cc4,pnph,0 +CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1c(F)cccc1F)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,pnph,0 +Nc4[nH]ccc5nc(c3cc(C(O)=O)cc(c2cccc(CNC(=O)[C@@H](O)Cc1ccccc1)c2)c3O)cc45,pnph,0 +Oc3c(c2cccc(CNC(=O)NCCc1ccccc1)c2)cccc3c5cc4c[nH]ccc4n5,pnph,0 +NC(=N)c5ccc4[nH]c(c3cc(c1nn[nH]n1)cc(c2cccc(N(=O)=O)c2)c3O)cc4c5,pnph,0 +Nc4ccc3[nH]c(c2cc(CC(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3n4,pnph,0 +NC(=N)c4ccc3[nH]c(c2cc(CC(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,pnph,0 +NC(=N)c4ccc3[nH]c(c2cc(C(CC(O)=O)C(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,pnph,0 +CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(C(=O)Nc3cccc(Oc2ccccc2)c3)cc4,pnph,0 +CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(NC(=O)c3cccc(Oc2ccccc2)c3)cc4,pnph,0 +NC(=N)c5ccc4ccc(CN(CCc1ccccn1)C(=O)c2cccc3ccccc23)cc4c5,pnph,0 +NC(=N)c4ccc3[nH]c(c2cc(C(CC(O)=O)C(O)=O)cc(c1cccnc1)c2O)nc3c4,pnph,0 +NC(=N)c5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(c1nn[nH]n1)c2)c3O)cc4c5,pnph,0 +CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccccc2)cc3C(O)=O)c4F,pnph,0 +NC(=N)c5ccc4ccc(CN(CCCc1ccccc1)C(=O)c2cccc3ccccc23)cc4c5,pnph,0 +NC(=N)NCCC[C@H](NC(=O)[C@@H]3CCC2CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,pnph,0 +CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1ccc(C(O)=O)cc1)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,pnph,0 +CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2OCC(=O)Nc2c3,pnph,0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2ccccc2c3,pnph,0 +NC(=O)NCc4ccc(O)c(c3cc(C(CC(O)=O)C(O)=O)cc(c2nc1cc(C(N)=N)ccc1[nH]2)c3O)c4,pnph,0 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+OC(=O)c5cn4c3C(NC(=O)Nc1ccccc1)c2ccccc2c3nc(O)c4n5,pur2,0 +NC(=O)[C@@H]1CCCC[C@@H]1NCc2cc(N(=O)=O)cc3nc(O)c(O)nc23,pur2,0 +Oc3nc2cc(N(=O)=O)cc(CNc1ccccn1)c2nc3O,pur2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)c2)cc34,pur2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(N(=O)=O)cc1)c2)cc34,pur2,0 +CCOC(=O)c4ccc(NC(=O)NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2C(F)(F)F)c3)cc4,pur2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(CCc1ccccc1)CC2)c3)cc45,pur2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(Cc1ccccc1)CC2)c3)cc45,pur2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCC(c1ccccc1)CC2)c3)cc45,pur2,0 +CCOC(=O)c4cn3c2Cc1cc(NC(=O)NC)ccc1c2nc(O)c3n4,pur2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CNCCCc1ccccc1)c2)cc34,pur2,0 +Nc4ccc1c(Cc2c1nc(O)c3nc(C(O)=O)cn23)c4,pur2,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2NS(=O)(=O)C(F)(F)F,pur2,0 +N[C@@H](Cn2cc(F)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,pur2,0 +OC(=O)c4cn3c2Cc1cc(F)ccc1c2nc(O)c3n4,pur2,0 +N[C@@H](Cn2ccc(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,pur2,0 +CCOC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,pur2,0 +N[C@@H](C[C@@H](C/C=C/c2ccc(c1ccccc1)cc2)C(O)=O)C(O)=O,pur2,0 +OC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,pur2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CN1CCCCC1)c2)cc34,pur2,0 +Cc3cn(C[C@H](N)C(O)=O)c(=O)n(Cc2cc(c1ccccc1)sc2C(O)=O)c3=O,pur2,0 +CC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,pur2,0 +N[C@@H](C[C@@H](C/C=C/c2ccc1ccccc1c2)C(O)=O)C(O)=O,pur2,0 +CCC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,pur2,0 +CNC(=O)Nc1ccc2c(c1)C(CC(O)=O)c3c2nc(O)c4nccn34,pur2,0 +Cn2nnc(c1onc(O)c1C[C@H](N)C(O)=O)n2,pur2,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](CCc1nn[nH]n1)CC[C@H]2CN3,pur2,0 +CCC(C)CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,pur2,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](Cn1cnc(C(O)=O)c1)CC[C@H]2CN3,pur2,0 +CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,pur2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(O)=O)C(O)=O,pur2,0 +CCN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,pur2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(O)=O)C(O)=O,pur2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccoc1C(O)=O)c2=O,pur2,0 +CN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,pur2,0 +CCn2nnc(c1onc(O)c1CC(N)C(O)=O)n2,pur2,0 +N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(O)=O)C(O)=O,pur2,0 +CCN1CCc2c(C1)c(N(=O)=O)cc3nc(O)c(O)nc23,pur2,0 +N[C@@H](Cn2cc(C(F)(F)F)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,pur2,0 +Oc3nc2cc(N(=O)=O)c(n1ccnc1)cc2nc3O,pur2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(O)=O)C(O)=O,pur2,0 +CC(C)n2nnc(c1onc(O)c1CC(N)C(O)=O)n2,pur2,0 +NS(=O)(=O)c2cccc3c1[nH]c(=O)c(=O)[nH]c1cc(N(=O)=O)c23,pur2,0 +CN1CCCC15c2ccccc2c4nc(O)c3nccn3c45,pur2,0 +Oc2nc1cc(Cl)c(Cl)cc1cc2P(O)(O)=O,pur2,0 +CCCn2nnc(c1onc(O)c1CC(N)C(O)=O)n2,pur2,0 +On2c(=O)c(=O)[nH]c3cc(N(=O)=O)c(n1ccnc1)cc23,pur2,0 +CC(C)CCN3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,pur2,0 +N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(O)=O)C(O)=O,pur2,0 +N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O,pur2,0 +CCC(C)N3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,pur2,0 +ONC(=O)\C=C\c4ccc3c(=O)n([C@H](COC(=O)c1ccccc1)c2ccccc2)c(=O)c3c4,pur2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,pur2,0 +C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,pur2,0 +ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,pur2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,pur2,0 +Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,pur2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,pur2,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,pur2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,pur2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,pur2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,pur2,0 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,pur2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,pur2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,pur2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,pur2,0 +ONC(=O)c3cc(CCCCC(=O)Nc2cnc1ccccc1c2)on3,pur2,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,pur2,0 +ON(CCCCCC(C(=O)Nc2ccc1ncccc1c2)C(=O)Nc4ccc3ncccc3c4)C=O,pur2,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,pur2,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,pur2,0 +ONC(=O)CCCCCCNC(=O)c3cc2cc(OCc1ccccc1)ccc2[nH]3,pur2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,pur2,0 +ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,pur2,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,pur2,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,pur2,0 +ONC(=O)CCCCCCc3nc(c2ccc(c1ccccc1)cc2)cs3,pur2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,pur2,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,pur2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(C1CCCCC1)nn2)c3,pur2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)Cl)Oc4ccc(c(c4)C(=O)O)C(=O)O,pygm,1 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)N(=O)=O)Oc4ccc(c(c4)C(=O)O)C(=O)O,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)F,pygm,1 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)Nc4ccon4,pygm,1 +c1ccc2cc(c(cc2c1)NC(=O)c3ccccn3)Oc4ccc(c(c4)C(=O)O)C(=O)O,pygm,1 +COc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,pygm,1 +c1cc(c(cc1Oc2ccc(cc2NC(=O)c3cc(ccn3)Cl)F)C(=O)O)C(=O)O,pygm,1 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)NC(=O)c4ccno4,pygm,1 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)Nc4cc[nH]n4,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(cc(c4[nH]3)F)Cl,pygm,1 +c1ccc2c(c1)nc(c(=O)n2CCc3ccccn3)Nc4ccc(cc4)C(=O)NCc5cccs5,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cccc(c4[nH]3)N(=O)=O,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Br,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pygm,1 +Cc1ccc2c(c1)cc([nH]2)C(=O)NC3Cc4ccccc4N(C3=O)C,pygm,1 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)F,pygm,1 +c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pygm,1 +COc5ccc4cc(c3c(c1ccncc1)nc(c2ccc(S(C)=O)cc2C)n3C)ccc4c5,pygm,0 +Cc5cccc(NC(=O)Nc4ccc(c3cnc2c(c1cnn(C)c1)ccn2c3N)cc4)c5,pygm,0 +CONC(=O)c5cn(C1CCC(C)(C)CC1)c4nc(Nc3ccc(C2CCN(C)CC2)cc3)ncc4c5=O,pygm,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCC(F)(F)CC3)cc4)ncc5c6=O,pygm,0 +CN6CCN(Cc5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,pygm,0 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(c2ccc1c(N)noc1c2)c3)cc4)CC5,pygm,0 +CCN6CCCC(O)(c5cccc(Nc4ncc3c(=O)c(C(=O)NOC)cn(c2ccc1CCCc1c2)c3n4)c5)C6,pygm,0 +c4ccc(c2n[nH]c3c1ccccc1oc23)cc4,pygm,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(C)CC3)cc4)ncc5c6=O,pygm,0 +CN5CCN(c4ccc(Nc3ncc2c(=O)c(C(N)=O)cn(c1ccccc1)c2n3)cc4)CC5,pygm,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCCCC1)cc2)ccc3c4Nc5ccccc5,pygm,0 +CONC(=O)c5cn(c2ccc1CCCc1c2)c4nc(Nc3ccc(OC)nc3)ncc4c5=O,pygm,0 +Cc4cc(c3c(C1=CCCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,pygm,0 +Cc4cc(c3c(C1CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,pygm,0 +O=C(Nc2ccc(c1ccccn1=O)cc2C3=CCCCC3)c4nc(C#N)c[nH]4,pygm,0 +NC(=O)c4cnc3cc(c2ccc(C(=O)N1CCOCC1)cc2)ccc3c4Nc5ccccc5,pygm,0 +Cc4cc(c3c(C1=CCCCC1)c2cc(Cl)ccc2[nH]c3=O)on4,pygm,0 +O=C(Nc2ccc(c1ccn(=O)cc1)cc2C3=CCCCC3)c4nc(C#N)c[nH]4,pygm,0 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+CC1(C)N=C(N)N=C(N)N1c4cccc(COc3cccc(c2ccccc2)c3)c4,rock1,0 +COc2ccc(c1ccccc1)cc2NNCc4cnc3nc(N)nc(N)c3c4C,rock1,0 +Nc5nc(N)c4nc(Cn2c1ccccc1ccc3cc(OCCCC(O)=O)ccc23)cnc4n5,rock1,0 +Nc4nc(N)c3nc(CCc1cccc2ccccc12)cnc3n4,rock1,0 +CC2N(Cc1cnc(N)nc1N)CCn4c2cc(Cc3ccccc3)c4c5ccccc5,rock1,0 +CCc1nc(N)nc(N)c1c4ccc(Cl)c(N=NN(CCOC(C)=O)Cc3ccc2ccccc2c3)c4,rock1,0 +Cc3c(CSc1cccc2ccccc12)cnc4nc(N)nc(N)c34,rock1,0 +CN(Cc2ccc1nc(N)nc(N)c1n2)c4ccc3ccccc3c4,rock1,0 +Cc3c(CNc2ccc1ccccc1c2)cnc4nc(N)nc(N)c34,rock1,0 +COc3cc(C(C)C#Cc1c(C)nc(N)nc1N)cc(c2cc(C)cc(C)c2)c3,rock1,0 +COc2cc(c1ccccc1)ccc2NCc4cnc3nc(N)nc(N)c3c4C,rock1,0 +Cc4c(CNC2c1ccccc1c3ccccc23)cnc5nc(N)nc(N)c45,rock1,0 +Nc4nc(N)c3nc(CSc2ccc1ccccc1c2)ccc3n4,rock1,0 +CCN(Cc2ccc1ccccc1c2)c4ccc3nc(N)nc(N)c3c4,rock1,0 +Nc4nc(N)c3cc(NCc1cccc2ccccc12)cnc3n4,rock1,0 +Cc3c(CNC1CCCc2ccccc12)cnc4nc(N)nc(N)c34,rock1,0 +COc2ccc(c1ccccc1)cc2NCc4cnc3nc(N)nc(N)c3c4C,rock1,0 +CCc3c(Sc2ccc1ccccc1c2)[nH]c4nc(N)nc(N)c34,rock1,0 +CC1(C)N=C(N)N=C(N)N1c4cccc(COc2cccc3ccccc23)c4,rock1,0 +Nc4nc(N)c3c(CSc2ccc1ccccc1c2)coc3n4,rock1,0 +Nc5nc(N)c4nc(CN2c1ccccc1CCc3ccccc23)cnc4n5,rock1,0 +CC1(C)N=C(N)N=C(N)N1c3cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c3,rock1,0 +CN(Cc2ccc1nc(N)nc(N)c1n2)c3cccc4ccccc34,rock1,0 +CN(CC2CCc1nc(N)nc(N)c1C2)c3cccc4ccccc34,rock1,0 +Nc5nc(N)c4nc(Cn2c1ccccc1c3ccccc23)cnc4n5,rock1,0 +C=CCSc4nc3ccc(N(C/C=C/c1ccccc1)C/C=C/c2ccccc2)cc3c(=O)n4Cc5ccccc5,rock1,0 +COc2cc(C(C)C#Cc1c(C)nc(N)nc1N)ccc2c3ccccc3C,rock1,0 +CN(Cc2cnc1nc(N)nc(N)c1n2)c4ccc(C(=O)NC(CNC(=O)c3ccc(Cl)cc3)C(O)=O)cc4,rock1,0 +CCN(Cc1cccc2ccccc12)c4ccc3nc(N)nc(N)c3c4,rock1,0 +COc4ccc3C(c1cccc(N(=O)=O)c1)CN(Cc2cnc(N)nc2N)Cc3c4,rock1,0 +Cc2c(C)c(n1cccc1)c(C)c(C)c2NNCc4cnc3nc(N)nc(N)c3c4C,rock1,0 +Nc4nc(N)c3nc(CSc1cccc2ccccc12)ccc3n4,rock1,0 +Cc3c(CNc2cnc1ccccc1c2)cnc4nc(N)nc(N)c34,rock1,0 +COc2ccc(C#CCOc1ccccc1C(O)=O)cc2Cc3cnc(N)nc3N,rock1,0 +CN(Cc2cccc1CCCCc12)c4ccc3nc(N)nc(N)c3c4,rock1,0 +CSc3nc2ccc(NC/C=C/c1ccccc1)cc2c(=O)n3Cc4ccccc4,rock1,0 +CCc1nc(N)nc(N)c1c4ccc(NCc3ccc(C(=O)N2CCCCC2)cc3)c(N(=O)=O)c4,rock1,0 +C[C@](CCC(O)=O)(NC(=O)c3ccc(CCC2CNc1nc(N)nc(N)c1C2)cc3)C(O)=O,rock1,0 +COc2ccc(C#Cc1cccc(C(O)=O)c1)cc2Cc3cnc(N)nc3N,rock1,0 +O=C(O[C@H]5CN[C@H](C#Cc4cc3ncnc(Nc2ccc(Cc1ccccc1)cc2)c3s4)C5)N6CCOCC6,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OCC6CCNCC6,rock1,0 +COc1ccccc1Cc7nc6ccc(c4nn(C3CCC(C2CCN(C)CC2)CC3)c5ncnc(N)c45)cc6[nH]7,rock1,0 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5cccc(N4CCOCC4)c5)n6)c7,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OCC6CCCCN6,rock1,0 +Clc5cc(Nc3ncnc4ccc(c2ccc(CN1CCS(=O)CC1)o2)cc34)ccc5OCc6ccccc6,rock1,0 +Fc6cccc(COc5ccc(Nc3ncnc4sc(c2ccc(CNCc1ccccc1)o2)cc34)cc5Cl)c6,rock1,0 +Fc7cccc(Cn5ncc6cc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)ccc56)c7,rock1,0 +CCc5c(NC(=O)OCc1ccccc1)cn6ncnc(Nc4ccc3n(Cc2ccccc2)ncc3c4)c56,rock1,0 +CN(C)CCc6ccc(Nc5nccc(c3c(c2cccc(NC(=O)c1c(F)cccc1F)c2)nc4sccn34)n5)cc6,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OCC6CCCNC6,rock1,0 +Oc4ccc(O)c(CNc3ccc(O)c(C(=O)Oc1cccc2ccccc12)c3)c4,rock1,0 +Oc4ccc(O)c(CNc3ccc(O)c(C(=O)Oc2ccc1ccccc1c2)c3)c4,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OCCC6CCNCC6,rock1,0 +COc1ccccc1Cc7nc6ccc(c4nn(C3CCC(N2CCNCC2)CC3)c5ncnc(N)c45)cc6[nH]7,rock1,0 +Cc2cc(C(=O)N1CCOCC1)[nH]c2\C=c6/c(=O)[nH]c7ncnc(Nc5ccc4n(Cc3ccccc3)ccc4c5)c67,rock1,0 +Cc2cc(C(=O)N1CCOCC1)[nH]c2\C=c6/c(=O)[nH]c7ncnc(Nc5ccc4n(Cc3ccccc3)ncc4c5)c67,rock1,0 +CN6CCN(Cc5ccc(c4cc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3s4)o5)CC6,rock1,0 +Clc5cc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)ccc5Oc6ccccn6,rock1,0 +O=C(O[C@H]6CN[C@H](C#Cc5cc4ncnc(Nc3ccc2n(Cc1ccccc1)ccc2c3)c4s5)C6)N7CCOCC7,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2cccc(F)c2)ncc3c4)N=C5NC(=O)OC[C@@H]6COCCN6,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OC6CCC(C)(N)CC6,rock1,0 +Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(COCC1CNCCOC1)c23)ccc45)c6,rock1,0 +Cc2cc(C(=O)N1CCOCC1)[nH]c2\C=c4/c(=O)[nH]c5ncnc(Nc3ccc(F)c(Cl)c3)c45,rock1,0 +CCC5=C1C(N=CN=C1Nc4ccc3n(Cc2ccccc2)ncc3c4)N=C5NC(=O)OCCN6CCCCC6,rock1,0 +Brc5cccc(Nc3ncnc4ccc(NC(=O)Cn2sc1ccccc1c2=O)cc34)c5,rock1,0 +CN6CCN(Cc5ccc(Nc4nc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3s4)cc5)CC6,rock1,0 +Fc5cccc(COc4ccc(Nc2ncnc3cc(C#C[C@H]1CCCN1)sc23)cc4Cl)c5,rock1,0 +Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNC(=O)CC1)c23)ccc45)c6,rock1,0 +Nc4ncnc5n(C3O[C@H](COC(=O)c2ccc(S(=O)(=O)Oc1ccc(/C=C/N(=O)=O)cc1)cc2)[C@@H](O)[C@H]3O)cnc45,rock1,0 +CN5CCN(C(=O)c4cc(C)c(\C=c2/c(=O)[nH]c3ncnc(Nc1ccc(F)c(Cl)c1)c23)[nH]4)CC5,rock1,0 +FC(F)(F)c4cccc(Nc3cc(Nc2cccc(NC(=O)C1CC1)c2)ncn3)c4,rock1,0 +NCC6CCN(Cc4ccn5ncnc(Nc3ccc2n(Cc1cccc(F)c1)ncc2c3)c45)CC6,rock1,0 +CN5CCC(Oc3cccc4ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c34)CC5,rock1,0 +CO[C@H]2[C@@H](N(C)Cc1ccccc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4CNC(=O)c4c7c5ccccc5n6c7c89,rock1,0 +Fc6cccc(COc5ccc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCCC1)CN2)sc34)cc5Cl)c6,rock1,0 +CC(=O)Nc4cccc(C#Cc1cncnc1Nc3ccc(OCc2cccc(F)c2)c(Cl)c3)c4,rock1,0 +Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNCC(=O)C1)c23)ccc45)c6,rock1,0 +Fc5cccc(COc4ccc(Nc2ncnc3cc(c1cccs1)sc23)cc4Cl)c5,rock1,0 +Clc5cc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)ccc5OCc6ccccn6,rock1,0 +Cc6cc(Oc5ccc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)cc5Cl)no6,rock1,0 +Brc5cccc(Nc3ncnc4ccc(NC(=O)\C=C\CN2CCC(N1CCCCC1)CC2)cc34)c5,rock1,0 +O[C@H]6CNCCN(Cc4ccn5ncnc(Nc3ccc2n(Cc1cccc(F)c1)ncc2c3)c45)C6,rock1,0 +CCOc5cc4ncc(C#N)c(Nc3ccc(O[C@@H]1CCc2ccccc12)c(Cl)c3)c4cc5NC(=O)\C=C\CN(C)C,rock1,0 +Nc4ncnc(Nc3ccc2n(Cc1cccc(F)c1)ncc2c3)c4\C=N\N5CCCCC5,rock1,0 +CN5CCN(C(=O)c4c[nH]c(\C=c2/c(=O)[nH]c3ncnc(Nc1ccc(F)c(Cl)c1)c23)c4C)CC5,rock1,0 +CS(=O)(=O)CCNCc5ccc(c4ccc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3c4)o5,rock1,0 +Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNC(=O)C1)c23)ccc45)c6,rock1,0 +Cc7ccc(S(=O)(=O)N6Cc5ccc([C@]4(O)CC[C@H]3[C@@H]2CCc1cc(O)ccc1[C@H]2CC[C@@]34C)cc5C6)cc7,rock1,0 +Cc5cc(c4cc(c1ccccc1)cc(N3CCC(Cc2ccccc2)CC3)n4)ccc5O,rock1,0 +Oc6ccc5c(ccc4cc1ccc(O)cc1c(c3ccc(OCCN2CCCCC2)cc3)c45)c6,rock1,0 +CN(Cc1cccc2ccccc12)c5cc(c3ccccc3)cc(c4ccc(O)c(C)c4)n5,rock1,0 +Oc2ccc1C4=C(CCc1c2)c3ccc(O)cc3C4c6ccc(OCCN5CCCCC5)cc6,rock1,0 +Oc5ccc(C3CN(S(=O)(=O)c1cccc2ccccc12)Cc4cc(O)ccc34)cc5,rock1,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)c6ccc5COCc5c6,rock1,0 +CC4=C(c1ccc(O)cc1)C3(Cc2ccccc2C3)c5ccc(O)cc45,rock1,0 +C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)C#CCCCCC#Cc6cccc7c(=O)cc(c5ccccc5)oc67,rock1,0 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCCCC5)cc6,rock1,0 +Oc6ccc5c4[C@@H](c2ccc(OCCN1CCCCC1)cc2)Oc3c(F)cc(F)cc3c4ccc5c6,rock1,0 +CN5CCC(c4ccc(C2N(c1cccc(O)c1)CCc3cc(O)ccc23)cc4)CC5,rock1,0 +OC(CCN1CCCCC1)c6ccc(c4c2cc(O)ccc2cc5sc3cc(O)ccc3c45)cc6,rock1,0 +COc1ccccc1c3[nH]c2ccccc2c3C#C[C@]7(O)CC[C@H]6[C@@H]5CCc4cc(O)ccc4[C@H]5CC[C@@]67C,rock1,0 +Oc6ccc5c(c1cccc2ccccc12)c(C(=O)c4ccc(c3ccccc3)cc4)oc5c6,rock1,0 +Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@@H]4c6cccc(OCCN5CCCCC5)c6,rock1,0 +Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(S(=O)(=O)c4ccc3ccccc3c4)CCc5c6,rock1,0 +Oc4ccc3C(c2ccc(OCCN1CCCCC1)cc2)c5c(Cc3c4)ccc6cc(O)ccc56,rock1,0 +Oc6ccc5C3=C(c2ccc(OCCN1CCCCC1)cc2)C(=O)CCC3(Cc4ccccc4)Cc5c6,rock1,0 +Oc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc(c3ccccc3)cc4)sc5c6,rock1,0 +Oc6cccc(N2CCc1cc(O)ccc1C2c5ccc(N4CCN(C3CCCC3)CC4)cc5)c6,rock1,0 +CC4=C(c1ccc(O)cc1)[C@H](c3ccc(OCCN2CCCCC2)cc3)Oc5cc(O)ccc45,rock1,0 +CC5=C3c2ccc1[nH]ncc1c2CC3(Cc4ccc(F)cc4)CCC5=O,rock1,0 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCC5)cc6,rock1,0 +Cn5cc([C@]4(O)CC[C@H]3[C@@H]2CCc1cc(O)ccc1[C@H]2CC[C@@]34C)nn5,rock1,0 +Oc4ccc(c3cc(c1ccc(O)cc1)cc(c2ccc(O)cc2)c3)cc4,rock1,0 +Oc5ccc(C4=C(c2ccc(OCCN1CCCCC1)cc2)c3ccc(O)cc3C4)cc5,rock1,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2C)c3c45,rock1,0 +Oc6ccc3c(CN(c2ccc(OCCN1CCCCC1)cc2)c4c3ccc5cc(O)ccc45)c6,rock1,0 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCOCC5)cc6,rock1,0 +CC[C@@]14CCC(=O)C(C(F)(F)F)=C1c3ccc2[nH]nc(F)c2c3C4,rock1,0 +Oc6ccc5C3=C(c2ccc(OCCN1CCOCC1)cc2)C(=O)CCC3(Cc4ccccc4)Cc5c6,rock1,0 +Oc5ccc4c(Oc2ccc(OCCN1CCCCC1)cc2)c(C3CCS(=O)(=O)CC3)ccc4c5,rock1,0 +Oc6ccc5C(c3ccc(N2CCN1CCCCC1C2)cc3)N(c4ccccc4)CCc5c6,rock1,0 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccc3)CC4)n5,rock1,0 +OC(CCN1CCCCC1)c6ccc(C4c2ccc(O)cc2Cc5sc3cc(O)ccc3c45)cc6,rock1,0 +Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(S(=O)(=O)c3cccc4ccccc34)CCc5c6,rock1,0 +CC(C)N5CCN(c4ccc(C2N(c1cccc(O)c1)CCc3cc(O)ccc23)cc4)CC5,rock1,0 +CN(Cc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,rock1,0 +Oc6ccc5C(c3ccc(N2CCN(C1CCCCC1)CC2)cc3)N(c4cccc(O)c4)CCc5c6,rock1,0 +CC(O)c1ccc5c(c1)c(c3ccc(OCCN2CCCCC2)cc3)cc4cc(O)cc(C)c45,rock1,0 +Oc2ccc1C4=C(CCCOc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCCC5)cc6,rock1,0 +Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@@H]4c6ccc(OCCN5CCCCCC5)cc6,rock1,0 +CN(CCc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,rock1,0 +Oc5ccc(C4=C(C(=O)c2ccc(OCCN1CCCCC1)cc2)c3ccc(O)cc3CC4)cc5,rock1,0 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+N[C@@H](C[C@@H](C/C=C/c2ccc1ccccc1c2)C(O)=O)C(O)=O,vgfr2,0 +OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(Cc1ccccc1)CC2)c3)cc45,vgfr2,0 +CCOC(=O)c4ccc(NC(=O)NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2C(F)(F)F)c3)cc4,vgfr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(N(=O)=O)cc1)c2)cc34,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(O)=O)C(O)=O,vgfr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CNCCCc1ccccc1)c2)cc34,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(O)=O)C(O)=O,vgfr2,0 +CC(C)c1ccc(\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O)cc1,vgfr2,0 +Nc4ccc1c(Cc2c1nc(O)c3nc(C(O)=O)cn23)c4,vgfr2,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](Cn1cnc(C(O)=O)c1)CC[C@H]2CN3,vgfr2,0 +CCOC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,vgfr2,0 +OC(=O)c4cn3c2Cc1cc(F)ccc1c2nc(O)c3n4,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(O)=O)C(O)=O,vgfr2,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2c3nn[nH]n3,vgfr2,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2NS(=O)(=O)C(F)(F)F,vgfr2,0 +OC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,vgfr2,0 +COc1cccc(\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O)c1,vgfr2,0 +OC(=O)[C@@H]3C[C@H]2C[C@@H](CCc1nn[nH]n1)CC[C@H]2CN3,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(O)=O)C(O)=O,vgfr2,0 +COc1ccccc1\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O,vgfr2,0 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CN1CCCCC1)c2)cc34,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(O)=O)C(O)=O,vgfr2,0 +CN(Cc1ccccc1)Cc4ccn(c3cc2n(CCC(O)=O)c(=O)c(=O)[nH]c2cc3N(=O)=O)c4,vgfr2,0 +CCCn2nnc(c1onc(O)c1CC(N)C(O)=O)n2,vgfr2,0 +CCn2nnc(c1onc(O)c1CC(N)C(O)=O)n2,vgfr2,0 +N[C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(O)=O)C(O)=O,vgfr2,0 +NS(=O)(=O)c2cccc3c1[nH]c(=O)c(=O)[nH]c1cc(N(=O)=O)c23,vgfr2,0 +CC(C)n2nnc(c1onc(O)c1CC(N)C(O)=O)n2,vgfr2,0 +N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc12)C(O)=O,vgfr2,0 +N[C@@H](Cn2cc(F)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,vgfr2,0 +N[C@@H](Cn2ccc(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,vgfr2,0 +CSc1ccc(\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O)cc1,vgfr2,0 +N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O,vgfr2,0 +Oc3nc2cc(N(=O)=O)c(n1ccnc1)cc2nc3O,vgfr2,0 +Cn2nnc(c1onc(O)c1C[C@H](N)C(O)=O)n2,vgfr2,0 +OC(=O)c2cc1cc(N(=O)=O)c(N(=O)=O)cc1nc2O,vgfr2,0 +N[C@@H](Cn2c1CCCc1c(=O)[nH]c2=O)C(O)=O,vgfr2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccoc1C(O)=O)c2=O,vgfr2,0 +N[C@H](Cn1c(=O)c(=O)[nH]c2ccccc12)C(O)=O,vgfr2,0 +Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccccc1C(O)=O)c2=O,vgfr2,0 +CN1CCCC15c2ccccc2c4nc(O)c3nccn3c45,vgfr2,0 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2P(O)(O)=O,vgfr2,0 +CC(C)(C)c1onc(O)c1C[C@H](N)C(O)=O,vgfr2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,vgfr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,vgfr2,0 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,vgfr2,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,vgfr2,0 +C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,vgfr2,0 +ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,vgfr2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,vgfr2,0 +OCCN(CCc2cnc1ccccc1c2)Cc3ccc(/C=C/C(=O)NO)cc3,vgfr2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,vgfr2,0 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,vgfr2,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,vgfr2,0 +COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,vgfr2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,vgfr2,0 +Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,vgfr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,vgfr2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,vgfr2,0 +ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,vgfr2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,vgfr2,0 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,vgfr2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,vgfr2,0 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,vgfr2,0 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,vgfr2,0 +ONC(=O)CCCCCCNC(=O)c2cn(Cc1ccccc1)c3ccccc23,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(c1ccc(I)cc1)nn2)c3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,vgfr2,0 +ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,vgfr2,0 +O=C(CCCCCCc3nnc(c2ccc(c1ccccc1)cc2)o3)c4ncco4,vgfr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,vgfr2,0 +Oc6ccc5n(CCCC(=O)n1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCCn1ccnc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCCn1ccnc1)c4cc(c2c(Cl)cccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCS(=O)n1ccnn1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCSc1nnc[nH]1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +NC(=O)CCn2c1ccc(O)cc1c5c2cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c45,wee1,1 +Cn3c2cc(CCCCN1CCOCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,wee1,1 +Oc6ccc5n(CCn1ccnc1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCCNc1ccccc1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 +Oc6ccc5n(CCN1CCOCC1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,wee1,1 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+CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,abl1,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,abl1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,abl1,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,abl1,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,abl1,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,abl1,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,abl1,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,abl1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,abl1,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,abl1,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,abl1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,abl1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,abl1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,abl1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,abl1,0 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+O=C(Nc1nccs1)c3nc(Sc2nnc[nH]2)ccc3Sc4ccccc4,ada17,0 +Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,ada17,0 +CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ada17,0 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN(C)C(C)=O)cc4,ada17,0 +Fc4cnc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)s4,ada17,0 +Cc4csc(Nc2ncnc3ccc(Oc1ccccc1S(C)(=O)=O)cc23)n4,ada17,0 +Cc4csc(NC(=O)c2cc(Sc1nncn1C)ccc2Sc3ccc(F)cc3)n4,ada17,0 +CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,ada17,0 +Cn1cnnc1Sc3ccc(N)c(C(=O)Nc2ccccn2)c3,ada17,0 +Cc3nsc(NC(=O)c2cc(Sc1nncn1C)ccc2N)n3,ada17,0 +COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ada17,0 +Cc3csc(NC(=O)c2cc(Sc1nncn1C)ccc2N)n3,ada17,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,ada17,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,ada17,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,ada17,0 +Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,ada17,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,ada17,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,ada17,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,ada17,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,ada17,0 +COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,ada17,0 +Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ada17,0 +Nc6nccn7c(C2CC(N1CCSCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ada17,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,ada17,0 +CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,ada17,0 +Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,ada17,0 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,ada17,0 +NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,ada17,0 +Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,ada17,0 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+CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,aldr,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,aldr,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,aldr,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,aldr,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,aldr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,aldr,0 +CC(C)(C)c1ccc3c(c1)[nH]c2ccccc23,aldr,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,aldr,0 +CC(C)(C)c3ccc2[nH]c1ccccc1c2c3,aldr,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,aldr,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,aldr,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,aldr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,aldr,0 +FC(F)(F)c1ccc3c(c1)[nH]c2ccccc23,aldr,0 +CC(C)(C)c2cccc(c1ccncc1)c2,aldr,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,aldr,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,aldr,0 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+CN(C)CCC[C@@]3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O,andr,0 +CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c3cccc(O)c3,andr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(C[C@H](F)CN)c3ccccc3,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN)c3ccccc3,andr,0 +CC(C)(C)c4ccc3N[C@@H](c1ccsc1)[C@@H]2CCCO[C@@H]2c3c4,andr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC4CC3CO4)c5ccccc5,andr,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,andr,0 +CC(C)(C)c4ccc3N[C@@H](c1cccs1)[C@@H]2CCCO[C@@H]2c3c4,andr,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN)c4ccccc4,andr,0 +CN(C)CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O,andr,0 +CN(C)CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O,andr,0 +O=C(Nc2sc1CCCCc1c2C(=O)N3CCCCC3)c4cccs4,andr,0 +CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3,andr,0 +CC(C)(C)c4ccc3N[C@@H](c1nccs1)[C@@H]2CCCO[C@@H]2c3c4,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,andr,0 +CCN(CC)C(=O)c3c(NC(=O)c1cccs1)sc2CCCCc23,andr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,andr,0 +CC(C)(C)c4ccc3N[C@@H](c1ccc(Cl)s1)[C@@H]2CCCO[C@@H]2c3c4,andr,0 +CN(C)CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O,andr,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,andr,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,andr,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,andr,0 +CCC(N(CCCN)C(=O)c1ccc(C)cc1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4,andr,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,andr,0 +CCC(N(CCCN)C(=O)c1ccc(Cl)cc1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4,andr,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,andr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,andr,0 +Cc2ccc(C(=O)NCCCC1CCCCC1)cc2C(=O)Nc3ccc(N)nc3,andr,0 +Cc3c1ccncc1c(C)c4c2cc(O)ccc2[nH]c34,andr,0 +Cc2ccc(C(=O)NCCC1CCCC1)cc2C(=O)Nc3ccc(N)nc3,andr,0 +Oc4ccc3[nH]c(C(=O)c2cc1cc(O)ccc1[nH]2)cc3c4,andr,0 +Cc2ccc(C(=O)NCCC1CCCCC1)cc2C(=O)Nc3ccc(N)nc3,andr,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,andr,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1)c3[nH]nc(N)c23)cc4)c5,andr,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1=O)c3[nH]nc(N)c23)cc4)c5,andr,0 +Cc5ccc(F)c(NC(=O)Nc4ccc(c2ccc(OCCN1CCOCC1)c3onc(N)c23)cc4)c5,andr,0 +COc4cc3nccc(Oc2ccc(NC(=O)OCCC1CCCCC1)cc2)c3cc4OC,andr,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,andr,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,andr,0 +Cc5ccc(F)c(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3onc(N)c23)cc4)c5,andr,0 +NC(=O)c3ccc(Nc2cc(c1ccc(F)cc1)[nH]n2)cc3,andr,0 +COc4cc3nccc(Oc2ccc(NC(=O)Oc1ccccc1)cc2)c3cc4OC,andr,0 +N[C@H](CNc3ncc(c2ccc1NC(=O)Cc1c2)s3)Cc4ccc(C(F)(F)F)cc4,andr,0 +COc4ccc(NC(=O)Nc3ccc2c(=C/c1ccc[nH]1)/c(=O)[nH]c2c3)cc4,andr,0 +Fc2cc(F)c(C(=O)NC1CC1)cc2NCc4cnc(Nc3ccccn3)s4,andr,0 +COc4cc3ncnc(Oc2ccc(NC(=O)NCCC1CCCCC1)cc2)c3cc4OC,andr,0 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+Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)O,andr,0 +c1ccc(cc1)Nc2[nH]c(=O)c3c(n2)n(cn3)CCCCO,andr,0 +Cc1cn(c(=O)[nH]c1=O)C2C([C@H](C(O2)CO)O)F,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4-c5c3cccc5)O,andr,0 +CCc1cn(c(=O)[nH]c1=O)C2C([C@H](C(O2)CO)O)F,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3OC)O,andr,0 +c1ccc(cc1)Oc2nc3c(c(n2)O)ncn3CCCCO,andr,0 +c1c(c(=O)[nH]c(=O)n1C2C([C@H](C(O2)CO)O)F)I,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C(F)(F)F)O,andr,0 +c1ccc(cc1)Sc2nc3c(c(n2)O)ncn3CCCCO,andr,0 +COCCn1cnc2c1nc(nc2O)Nc3ccccc3,andr,0 +c1c(c(=O)[nH]c(=O)n1C2CC(C(C2)O)CO)I,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3Cl)O,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C)O,andr,0 +c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)I,andr,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3C4CC(C(O4)CO)O,andr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3F)O,andr,0 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+O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1OCC2CCCCC2)OC(=O)C3,aofb,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1OCCc2ccccc2)OC(=O)C3,aofb,0 +CC(C)c3c(C(=O)NCc1ccccc1)c2CCCCCc2n3CC[C@@H](O)C[C@@H](O)CC(O)=O,aofb,0 +Cc3cc(C)c(CCC1C[C@@H](O)CC(=O)O1)c(c2ccc(F)c(C)c2)c3,aofb,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)NCc3ccccn3,aofb,0 +Cc2cc(Cl)cc(CCCOc1ccc(Cl)cc1)c2OCC(O)C[C@@H](O)CC(O)=O,aofb,0 +Cc2ccc(C1CCCCC1)n2CC[C@@H]3C[C@@H](O)CC(=O)O3,aofb,0 +O[C@@H]3CC(\C=C\c2c(Cl)cc(OCc1ccccc1)cc2Cl)OC(=O)C3,aofb,0 +CC(C)n2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)nc2C(=O)NCc3cccc(F)c3,aofb,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,aofb,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1Oc2ccccc2)OC(=O)C3,aofb,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1OCc2ccco2)OC(=O)C3,aofb,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1c2ccc(F)cc2)OC(=O)C3,aofb,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,aofb,0 +O[C@H](CCc1c(Cl)cc(Cl)cc1OCc2ccccc2)C[C@@H](O)CC(O)=O,aofb,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(C/C=C/c1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,aofb,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc2ccc1ccccc1c2)c3nn4c5ccc(F)cc5)CC(O)=O,aofb,0 +Cc2cc(C)c(OCC(O)C[C@@H](O)CC(O)=O)c(C1CCCCCC1)c2,aofb,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1Cc2ccccc2)OC(=O)C3,aofb,0 +OC(COc1c(Cl)cc(Cl)cc1CC2CCCCC2)C[C@@H](O)CC(O)=O,aofb,0 +CC(C)c3c(C(=O)N[C@H](CO)c1ccccc1)c2CCCCc2n3CC[C@@H](O)C[C@@H](O)CC(O)=O,aofb,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)cn2C(C)C,aofb,0 +C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN)C(=O)NCC(=O)NCC(O)=O,aofb,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)nn(c1ccc(F)cc1)c2C(=O)NCc3ccccc3,aofb,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)NCCc3ccccc3,aofb,0 +CCn2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c(C)c2C(=O)Nc3ccccc3,aofb,0 +CCCCNC(=O)c2nn(c1ccc(F)cc1)c(OC[C@@H](O)C[C@@H](O)CC(O)=O)c2C(C)C,aofb,0 +CCC(CC)(c1ccccc1)c3ccc(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3,aofb,0 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+CC(CCCC(C)(C)O)[C@H]2CC[C@H]3C(C/C=C1/C[C@@H](O)CCC1(C)C)CCC[C@]23C,aofb,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)N3CCCCC3,aofb,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,aofb,0 +c1cc(ccc1CNC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl)S(=O)(=O)N,aofb,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,aofb,0 +c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,aofb,0 +Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N,aofb,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl,aofb,0 +CC(=O)c1ccc(cc1)NC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl,aofb,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,aofb,0 +CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3,aofb,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,aofb,0 +CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCO)N,aofb,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,aofb,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,aofb,0 +CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,aofb,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,aofb,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,aofb,0 +COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,aofb,0 +CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N,aofb,0 +CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,aofb,0 +CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aofb,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,aofb,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,aofb,0 +C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,aofb,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,aofb,0 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+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,bace1,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,bace1,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,bace1,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,bace1,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,bace1,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,bace1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,bace1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(C[C@H](F)CN)c3ccccc3,bace1,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,bace1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,bace1,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,bace1,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,bace1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,bace1,0 +Cc3ccn(c2ccc(N1CCOCC1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,bace1,0 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,bace1,0 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+Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)NC4CCN(CC4)C(=O)c5ccccc5,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,cah2,0 +c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,cah2,0 +CN(C)C(=O)Oc3ccc2c(C)c(Cc1ccc(F)cc1)c(=O)oc2c3,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,cah2,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4F,cah2,0 +C[C@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc(c(c4)F)F,cah2,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccncc4,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,cah2,0 +C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,cah2,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,cah2,0 +c1ccc(cc1)CONC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,cah2,0 +Cc3cnc(Nc2cccc1CCCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,cah2,0 +c1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)c4ccc(cc4)C(F)(F)F,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4Cl,cah2,0 +CC(=O)N1CCC(CC1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)N)CC3,cah2,0 +CN(Cc1ccccc1)C(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@@H](CO)c3ccccc3)Nc4ccccc4,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)F)F,cah2,0 +Cc3cnc(Nc1cccc2OC(F)(F)Oc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,cah2,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F,cah2,0 +c1ccc(c(c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl)F,cah2,0 +Clc4cccc(c1cn[nH]c1c3c[nH]c(C(=O)NCc2ccccc2)c3)c4,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccccc4,cah2,0 +COc1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,cah2,0 +c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)F)Nc4ccccc4,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCCc4cccnc4,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cccc(c4)F,cah2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,cah2,0 +C[C@@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,cah2,0 +Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,cah2,0 +CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,cah2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)F,cah2,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(/C=C/c3ccccc3)c45,cah2,0 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+C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,casp3,0 +O=C(NCC#N)c4ccc(c3ccnc(Nc2cccc(N1CCOCC1)c2)n3)cc4,casp3,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)C(C)(C)O,casp3,0 +COc4cc(Nc3nc2cccc(c1ccc(NS(C)(=O)=O)cc1)c2o3)cc(OC)c4OC,casp3,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,casp3,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,casp3,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,casp3,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,casp3,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,casp3,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,casp3,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,casp3,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,casp3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,casp3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,casp3,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,casp3,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCC4,casp3,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,casp3,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,casp3,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,casp3,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,casp3,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,casp3,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,casp3,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,casp3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,casp3,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,casp3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,casp3,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,casp3,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,casp3,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,casp3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,casp3,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,casp3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,casp3,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,casp3,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,casp3,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,casp3,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,casp3,0 +CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,casp3,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,casp3,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,casp3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,casp3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,casp3,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,casp3,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,casp3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2,casp3,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,casp3,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,casp3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,casp3,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,casp3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,casp3,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCOCC4,casp3,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,casp3,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,casp3,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,casp3,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,casp3,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,casp3,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,casp3,0 +CN6CCN(Cc5ccc4Cc3c(c2ccc(CNC(=O)Nc1cccc(C)c1)s2)n[nH]c3c4c5)CC6,casp3,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,casp3,0 +CC(=O)Nc3ccc(NC(=O)c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)cn3,casp3,0 +CN(C)C[C@@H]1CCn5cc(c4c(c2cn(CCO1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,casp3,0 +CCNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,casp3,0 +Nc4ncc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,casp3,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,casp3,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,casp3,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,casp3,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,casp3,0 +CNC(=O)c4cc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)ccn4,casp3,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1)c3[nH]nc(N)c23)cc4)c5,casp3,0 +CN7CCN(Cc6ccc5c(Cc4c(c3ccc(CN(C1CC1)C(=O)Nc2cccc(C)c2)s3)n[nH]c45)c6)CC7,casp3,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C(=O)Nc3cnc(N)nc3,casp3,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1=O)c3[nH]nc(N)c23)cc4)c5,casp3,0 +COc5cc4c(N3CCN(C(\S)=N/c2ccc(c1ccccn1)cc2)CC3)ncnc4cc5OCCN6CCCCC6,casp3,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,casp3,0 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+C[C@H]5CNc3c(sc4ccc2nc(c1cccnc1)ccc2c34)C(=O)N5,casp3,0 +C[C@H]5CNc3c(sc4ccc2nc(c1ccncc1)ccc2c34)C(=O)N5,casp3,0 +C[C@H]5CNc3c(sc4ccc2nc(c1cncnc1)ccc2c34)C(=O)N5,casp3,0 +O=C4NCCc5[nH]c(c3ccnc(c2cc1ccccc1s2)c3)cc45,casp3,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCC(N)=O)cs1)cc2c34,casp3,0 +CN5CCN(c4ccc(Nc2ccnc3ccc(c1ccc(Br)cc1)cc23)cc4)CC5,casp3,0 +CC4CNC(=O)c5[nH]c3ccc(C(=O)Nc2nc(C(=O)NC1CCN(C)CC1)cs2)cc3c45,casp3,0 +Oc4ccc(c3cc(c2cc1C(=O)NCCc1[nH]2)ccn3)cc4,casp3,0 +O=C(NC1CCCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,casp3,0 +CC4CNC(=O)c5[nH]c3ccc(C(=O)Nc2nc(C(=O)N1CCC(N(C)C)CC1)cs2)cc3c45,casp3,0 +O=C(NC1CC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,casp3,0 +C[C@@H](Nc3c(Nc2ccnc(Nc1ccncn1)c2)c(=O)c3=O)c4ccccc4,casp3,0 +CN(Cc1ccccc1)C(=O)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,casp3,0 +O=c4[nH]cnc5[nH]c(c3ccnc(/C=C/c2ccc(CN1CCOCC1)cc2)c3)cc45,casp3,0 +C[C@H]5CNc3c(sc4ccc2oc(c1ccccc1)cc2c34)C(=O)N5,casp3,0 +O=C(NC1CCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,casp3,0 +O=C(Nc3cc(c2cc1c(=O)[nH]cnc1[nH]2)ccn3)c5ccc(C4CCCC4)cc5,casp3,0 +Cc3noc(=O)c4ccc(NC(=O)C(O)(Cc1ccccc1)CC(C)(C)c2cc(F)ccc2O)cc34,casp3,0 +CC(C)(C)c4ccc(CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc3ccc2C(=O)OCc2c3)cc4,casp3,0 +COc4c(O)ccc5o\c(=C/c1cccc(O)c1)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,casp3,0 +COc4c(O)ccc5o\c(=C/c1sccc1C(\C)=N\O)c3c2C(C)=CC(C)(C)Nc2ccc3c45,casp3,0 +COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc3ccc2c(=O)onc(C)c2c3)C(F)(F)F,casp3,0 +COc4c(O)ccc5o\c(=C/c1cccc(C)c1F)c3c2C(C)=CC(C)(C)Nc2ccc3c45,casp3,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@H](c2ccc(F)cc2)[C@@H]3CCc4c5,casp3,0 +CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc3ccc2C(=O)OCc2c3)c4cc(F)ccc4O,casp3,0 +COCOCc1cc(F)ccc1\C=c5/oc2ccc(O)c(OC)c2c4C=CC3NC(C)(C)C=C(C)C3c45,casp3,0 +OC(=O)c6ccc5C4=NN(c2ccc(C#N)c(OCc1ccccc1)c2)[C@@H](C3CCCC3)[C@H]4CCc5c6,casp3,0 +COc4cccc5OC(c1cccc(C(F)(F)F)c1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,casp3,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](c2ccc(F)cc2)[C@H]3CCc4c5,casp3,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2C)c3c45,casp3,0 +Fc5ccc(C3CC(c2ccc1[nH]c(=O)oc1c2)=NN3c4ccc(C#N)cc4)cc5,casp3,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccncc2C)c3c45,casp3,0 +CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)C(F)(F)F)c3cc(F)ccc3O,casp3,0 +COC(=O)[C@@H]5CC1=CC(=O)CC[C@]1(C)[C@@]26O[C@@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]56,casp3,0 +CC1(C)CCC[C@@]4(C)[C@@H]1Nc3cc2nc(O)cc(C(F)(F)F)c2cc34,casp3,0 +Clc4cccc(C3CCN(c1[nH]c(=O)[nH]c(=O)c1Cc2ccccc2)CC3)c4,casp3,0 +CC3CC(C)(C)Nc4c(C)cc(c1cccc2cc[nH]c12)c(Cl)c34,casp3,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2ccccc2)c3c45,casp3,0 +CC3CC(C)(C)Nc4c(C)cc(c1ccc(F)c2cc[nH]c12)c(Cl)c34,casp3,0 +CC(C)(CC(C)(O)C(=O)Nc2ccc1C(=O)OCc1c2)c3ccccc3,casp3,0 +COc1ccccc1C4CCN(c2[nH]c(=O)[nH]c(=O)c2Cc3ccccc3)CC4,casp3,0 +COCc1ccsc1\C=c4/oc2ccc(O)c(OC)c2c5ccc3NC(C)(C)C=C(C)c3c45,casp3,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CCC2)[C@H]3CCc4c5,casp3,0 +C/C=C4\C(=O)CC3C2CCC1=CC(=O)CC[C@]1(C)C2CC[C@@]34C,casp3,0 +COc1ccc(F)cc1C(C)(C)CC(O)(CNc3ccc2C(=O)OCc2c3)Cc4ccccc4,casp3,0 +CC(=O)S[C@@H]4CC1=CC(=O)CC[C@]1(C)[C@H]5CC[C@@]2(C)[C@@H](CC[C@]23CCC(=O)O3)[C@H]45,casp3,0 +CC(=O)c5ccc([C@H]4C[C@]1(C)[C@@H](CC[C@]1(O)CCCO)[C@@H]3CCC2=CC(=O)CCC2=C34)cc5,casp3,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](c2ccc(F)cc2)[C@H]3OCc4c5,casp3,0 +C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(O)C(=O)CO,casp3,0 +COC(=O)[C@@H]2CC1=CC(=O)CC[C@]1(C)C5C2C4CC[C@@]3(CCC(=O)O3)[C@@]4(C)[C@H]6O[C@@H]56,casp3,0 +CS(=O)(=O)Nc1ccc4c(c1)C(c2ccccc2)Oc3cccc(OC(F)F)c34,casp3,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1oc(=C2SCCCS2)c3c45,casp3,0 +COc3cccc4OC(c1cccc(C)c1)c2cc(NS(C)(=O)=O)ccc2c34,casp3,0 +Cc5cc(N3N=C1[C@H](CCc2cc(C(O)=O)ccc12)[C@@H]3C4CCCC4)ccc5C#N,casp3,0 +CCOc4cc(C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CCCC2)C3)ccc4C(O)=O,casp3,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cnc3ccccc23)C(F)(F)F,casp3,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cc2c(C)ccc3ccccc23)C(F)(F)F,casp3,0 +Cc5cc(N3N=C1[C@H](OCc2cc(C(O)=O)ccc12)[C@@H]3C4CCCC4)ccc5C#N,casp3,0 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+CN5CCN(CC(=O)c3c[nH]c4nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)CC5,casp3,0 +O=S(=O)(c1cccc2nonc12)n5ccc6ncc(c4cnn(C3CCNCC3)c4)cc56,casp3,0 +CN6CCC(c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)=CC6,casp3,0 +Cn6cnc(c5cc4nccc(Oc3ccc(NC(=S)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)c6,casp3,0 +Cn5cnc(c4cc3nccc(Oc2ccc(NC(CC(=O)Nc1ccc(F)cc1)C(F)(F)F)cc2F)c3s4)c5,casp3,0 +CC(=O)N5CCC(n4cc(c3cnc(N)c(c2nc1ccccc1o2)c3)cn4)CC5,casp3,0 +CN(C)[C@H]6CCN(C(=O)c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)C6,casp3,0 +CN5CCN(c4cnc3cc(C(F)(F)F)cc(c2ccc1[nH]c(=O)[nH]c1c2)c3n4)CC5,casp3,0 +CN4CCN(c3cnc2cc(C(F)(F)F)cc(NS(=O)(=O)c1cccc(N(=O)=O)c1)c2n3)CC4,casp3,0 +N[C@@H]5CCN(Cc3ccn4ncnc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C[C@H]5O,casp3,0 +COc5cc4nccc(Oc3ccc(NC(=O)C2(C(=O)Nc1ccc(F)cc1)CC2)cc3F)c4cc5OC,casp3,0 +CN4CCN(c3cnc2cc(C(F)(F)F)cc(c1ccc(O)cc1)c2n3)CC4,casp3,0 +COc5ccc4c(OCc2nnc3ccc(c1cc(F)c(F)c(F)c1)nn23)ccnc4c5,casp3,0 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+OC(=O)[C@H]3[C@H](CN2C(=O)c1ccccc1S2(=O)=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,casp3,0 +OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,casp3,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,casp3,0 +CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)sc3cc(NC(=O)Oc2ccc(F)cc2)ccc34)C(O)=O,casp3,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(Oc1ccccc1)c2c3C)cc4)cc5)C(O)=O,casp3,0 +COc4ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc2ccc(c1ccccn1)cc2)CC3)cc4,casp3,0 +Cc4cc(C)c(N(Cc1ccccc1)S(=O)(=O)c3ccc(Oc2ccccc2)cc3)c(C(=O)NO)c4,casp3,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1ccnc2ccccc12)cc3)[C@H]4C(=O)NO,casp3,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc2OCOc2c3)cc4)C(=O)N5,casp3,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C)n1)c2)o3)C4CCCCC4,casp3,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccc(C)o1)c2)o3)C4CCCCC4,casp3,0 +CC5=C(C(=O)Nc1cccc(N(=O)=O)c1)C(c2ccc(O)cc2O)NC(Nn4c(=S)s/c(=C/c3ccco3)c4=O)=N5,cdk2,1 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(C(=O)N2CC[C@H](N(C)C)C2)cc3)ncc4F,cdk2,1 +COCCNS(=O)(=O)c5ccc(Nc4nccc(c2cnc3ccc(Sc1ccccc1)cn23)n4)cc5,cdk2,1 +NS(=O)(=O)c4ccc(Nc3nccc(c1cnc2ccccn12)n3)cc4,cdk2,1 +NS(=O)(=O)c4ccc(Nc2cc(OC1CCCCC1)nc3ncnn23)cc4,cdk2,1 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(N2CCN(C(C)=O)CC2)cc3)n4,cdk2,1 +CC(C)n3cnc4c(NCc2ccc(c1ccccc1)cc2)nc(NCC(O)CO)nc34,cdk2,1 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2ccccn2)nc(O)c34,cdk2,1 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(N2CCC[C@H]2C(=O)N(C)C)cc3)ncc4F,cdk2,1 +C/C(c2ccc(c1ccc(S(N)(=O)=O)cc1)o2)=c3/sc(=N)[nH]c3=O,cdk2,1 +CN5CCN(CCOc4cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c1c(Cl)cccc1Cl)cn23)c(F)c4)CC5,cdk2,1 +CNc4nc(C)c(c3ccnc(Nc2ccc(N1CCN(C(C)=O)CC1)cc2)n3)s4,cdk2,1 +N[C@H](CNc3nnc(c2ccc1cnccc1c2)o3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2cccnc2)nc(O)c34,cdk2,1 +COc1cc(F)c(F)c(F)c1C(=O)c3cnc(NC2CCN(S(C)(=O)=O)CC2)nc3N,cdk2,1 +CN(C)S(=O)(=O)c4ccc(Nc2cc(NC1CCC(N)CC1)nc3ncnn23)cc4,cdk2,1 +Oc2ccc(NC(=S)NC(=O)c1ccc(N(=O)=O)cc1)cc2c4nc3ccccc3s4,cdk2,1 +O=C(Nc1cccnc1)Nc2c[nH]nc2c5nc4cc(CN3CCOCC3)ccc4[nH]5,cdk2,1 +O=C(Cc1ccccc1)Nc4[nH]nc3CN(C(=O)Nc2ccccc2)Cc34,cdk2,1 +Cc3ccc(F)c(Nc2ccnc(Nc1ccc(S(N)(=O)=O)cc1)n2)c3,cdk2,1 +O=C(Nc2ccc1ncccc1c2)Nc4ncc(C3CCC3)s4,cdk2,1 +N[C@H](CNc3ncc(c2ccc1[nH]c(=O)sc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +COc3cnc(CN/C=c1\c(=O)[nH]c(=O)c2ccc(I)cc12)cc3O,cdk2,1 +CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1cnc2ccccn12)n3)CC4,cdk2,1 +CS(=O)(=O)c4ccc(n3nc(C(N)=O)c2CCc1n[nH]cc1c23)cc4,cdk2,1 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2ccncc2)nc(O)c34,cdk2,1 +COc1cc[nH]c1\C=c2/c(=O)[nH]c3ccc(F)c(C#C[C@H](N)CO)c23,cdk2,1 +O=N(=O)c4cccc(Nc3nccc(c1cnn2ncccc12)n3)c4,cdk2,1 +Oc3[nH]c2ccc1ncsc1c2c3\C=N\c5ccc(S(=O)(=O)NCc4ccccc4)cc5,cdk2,1 +Nc2nc(Nc1ccc(S(N)(=O)=O)cc1)nn2C(=S)Nc3c(F)cccc3F,cdk2,1 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(C(=O)N2CCN(C)CC2)cc3)n4,cdk2,1 +Fc3ccc(NC(=O)c1n[nH]cc1NC(=O)c2c(F)cccc2F)cc3,cdk2,1 +N[C@H](CNc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +COc3ccc(CN/C=c1\c(=O)[nH]c(=O)c2ccc(I)cc12)cc3O,cdk2,1 +Cc4cc(c2[nH]nc3c1cccc(NC(N)=O)c1c(=O)c23)c(C)s4,cdk2,1 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+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,csf1r,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,csf1r,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,csf1r,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,csf1r,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,csf1r,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,csf1r,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,csf1r,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,csf1r,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,csf1r,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,csf1r,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,csf1r,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,csf1r,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,csf1r,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,csf1r,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,csf1r,0 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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,cxcr4,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,cxcr4,0 +Nc5nccn6c(C2CC(CN1CCCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,cxcr4,0 +Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,cxcr4,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,cxcr4,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,cxcr4,0 +CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,cxcr4,0 +Nc5nccn6c(C2CC(CN1CCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,cxcr4,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,cxcr4,0 +CN5CCN(c4ccc(C(=O)Nc3n[nH]c2CCN(S(=O)(=O)c1cc(F)cc(F)c1)Cc23)cc4)CC5,cxcr4,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,cxcr4,0 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,cxcr4,0 +Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,cxcr4,0 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+CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,def,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCOCC1)c2)n3)cc4,def,0 +C[C@H](Nc3nc(Nc1ncc(C)s1)cc(N2CCN(C)CC2)n3)c4ccc(F)cn4,def,0 +C[C@H](Nc4cc(c1cnn(C)c1)nc(n2cnc3ccncc23)n4)c5ccccc5,def,0 +Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,def,0 +C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,def,0 +COc5cc(c4cnc3cccc(c2ccc(C(=O)N1CCOCC1)c(C)c2)c3n4)cc(OC)c5OC,def,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCCC1)c2)n3)cc4,def,0 +CCCN(CC(F)(F)F)C(=O)C4CCCN(c3cc(c1c(N)nn2cccnc12)ncn3)C4,def,0 +COc5cc(Nc4nc3cccc(c2ccc1ncccc1c2)c3o4)cc(OC)c5OC,def,0 +O=C(N1CCCC1)c5ccc(Nc4nccc(c3cc2ccccc2s3)n4)cc5,def,0 +Clc1ccc4c(c1)c2ccccc2c5[nH]c(c3c(C#N)cccc3C#N)nc45,def,0 +C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,def,0 +OCCCCc2nc1ccccc1c4ncnc3[nH]cc2c34,def,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,def,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCC(O)CC1)c2)n3)cc4,def,0 +CN5CCN(c4cc(Nc1cc(C)n[nH]1)nc(Sc3ccc(NC(=O)C2CC2)cc3)n4)CC5,def,0 +COc5cc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(F)c2)c3o4)cc(OC)c5OC,def,0 +C[C@H](Nc4cc(N1CCN(C)CC1)nc(n2cnc3ccncc23)n4)c5ccccc5,def,0 +CN5CCN(c4cc(Nc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,def,0 +COc5cc(c4cnc3cccc(c2ccc(CC(=O)N1CCOCC1)cc2)c3n4)cc(OC)c5OC,def,0 +CC(C)(C)NS(=O)(=O)c3ccc(c2ccc1[nH]nc(N)c1c2)c(Cl)c3,def,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,def,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,def,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,def,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,def,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,def,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,def,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,def,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,def,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,def,0 +CN3C(C)=C(C(=O)c1ccccc1)[C@H](c2cccc(O)c2)NC3=S,def,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,def,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,def,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,def,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,def,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,def,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,def,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCN3CC4CC3C=C4)c5ccccc5,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3c[nH]cn3)c4ccccc4,def,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,def,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,def,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,def,0 +CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,def,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,def,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,def,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,def,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,def,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,def,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,def,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,def,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,def,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,def,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,def,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,def,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,def,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC(F)C3)c4ccccc4,def,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,def,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,def,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,def,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,def,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,def,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,def,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,def,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,def,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,def,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,def,0 +CN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)Cc4cc(C)no4,def,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,def,0 +COC(=O)C(=O)Nc1cccc2c1Cc3c2n[nH]c3c5csc(C#CCOc4ccccc4)c5,def,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,def,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,def,0 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+ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,dpp4,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(CCc1ccccc1)CC2)CC3)cc4)CCOCC5,dpp4,0 +ONC(=O)C(CCn2c(=O)[nH]c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,dpp4,0 +NC(=O)CC4CCCc5sc3nc(C(=O)NCc2ccc1OCC(=O)Nc1c2)[nH]c(=O)c3c45,dpp4,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(Nc1ccccc1)C2)C(O)=O)cc3)cc4,dpp4,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cc(c1ccccc1)no2)cc3)cc4)C(=O)NC(=O)NC5=O,dpp4,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1cccnc1)no2)cc3)cc4)C(=O)NC(=O)NC5=O,dpp4,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(Oc1ccccc1)c2c3C)cc4)cc5)C(O)=O,dpp4,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,dpp4,0 +CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc(C(=O)C1CCCCC1)cc2)cc3)cc4)C(O)=O,dpp4,0 +CN3CC4(N(c2ccc(Oc1ccc(F)cc1)nc2)C3=O)C(=O)NC(=O)NC4=O,dpp4,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1ccnc2ccccc12)cc3)[C@H]4C(=O)NO,dpp4,0 +OC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2ccccc2o3)cc4)cc5,dpp4,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1ncccn1)CC2)CC3)cc4)CCOCC5,dpp4,0 +ONC(=O)C(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NC(=O)c3ccccc3)c4ccccc4,dpp4,0 +CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)sc3cc(NC(=O)NCc2ccccc2)ccc34)C(O)=O,dpp4,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,dpp4,0 +OC(=O)[C@H]3[C@H](CN2C(=O)c1ccccc1S2(=O)=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,dpp4,0 +COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,dpp4,0 +CC(C)ON(CC(=O)NO)S(=O)(=O)c3ccc(/C=C/c2ccc(c1ccccc1)cc2)cc3,dpp4,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2noc(c1ccccc1)n2)cc3)cc4)C(=O)NC(=O)NC5=O,dpp4,0 +CC(C)[C@@H](NS(=O)(=O)c3ccc(c2ccc(COc1ccc(C(=O)C(C)C)cc1)cc2)cc3)C(O)=O,dpp4,0 +ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,dpp4,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C)n1)c2)o3)C4CCCCC4,dpp4,0 +OC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c4ccc(c3ccc(c2ccccc2)cc3)cc4,dpp4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,dpp4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,dpp4,0 +C2CC(c1ccccc1)=CCN2Cc4ccn(c3ccccc3)c4,drd3,1 +CC(C)(C)c3ccn(CCCCN2CCN(c1cc(C(F)(F)F)nc(C(C)(C)C)n1)CC2)c(=O)n3,drd3,1 +Fc4ccc(C(=O)CCCN1CCC3(CC1)N(c2ccccc2)CNC3=O)cc4,drd3,1 +CCCN(CCN2CCN(c1ccccc1OC)CC2)C4CCc3c(O)cccc3C4,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)Cc2cc1ccccc1s2)CC3)c4Cl,drd3,1 +COc3c(C(=O)N[C@H]2CCN(Cc1ccccc1)C2)cc(Br)c4ccccc34,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)c1[nH]nc2ccccc12)CC3)c4Cl,drd3,1 +C3CN(CCc1c[nH]c2ncccc12)C=CC3c4ccccc4,drd3,1 +COc3cccc4cc(C(=O)NCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)oc34,drd3,1 +CC(C)(C)[C@]3(O)CCN2C[C@H]4c1ccccc1CCc5cccc([C@@H]2C3)c45,drd3,1 +Fc5ccc(N3[C@H]2CN(CCCCN1C(=O)CNC1=O)CC[C@@H]2c4cc(F)ccc34)cc5,drd3,1 +OC4(c1ccc(Br)cc1)CCN(Cc2coc3ccccc23)CC4,drd3,1 +COc3cc([C@]12CNC[C@H]1C2)ccc3NS(=O)(=O)c4ccc(C(C)C)cc4,drd3,1 +Clc4cccc(N3CCN(CCC2CCC(NC(=O)c1cccs1)CC2)CC3)c4Cl,drd3,1 +Clc4cccc(N3CCN(CCCCOc2ccc1CCC(=O)Nc1c2)CC3)c4Cl,drd3,1 +Clc1ccccc1N4CCN(CCCCNC(=O)c3ccc(c2ccccc2)cc3)CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)[C@H]3Cc2ccccc2CN3)CC4,drd3,1 +Clc5cccc(N4CCN(CCCCNC(=O)c2cccc3c(=O)c1ccccc1c23)CC4)c5Cl,drd3,1 +COc4cccc(C(=O)NCCCCN3CCN(c1nccc2ccccc12)CC3)c4,drd3,1 +Clc4cc(Cl)cc(N3CCN(CCN2Cc1ccccc1C2)C3=O)c4,drd3,1 +CN3CCc2cc(c1ccc(O)cc1)cc5c2[C@H]3Cc4ccc(O)c(O)c45,drd3,1 +CC(C)(C)c4nc(N3CCN(CCCCn2ccc(C1CC1)nc2=O)CC3)cc(C(F)(F)F)n4,drd3,1 +CC(C)(C)c3nc(N2CCN(CCCCCC(=O)NCc1ccccc1)CC2)cc(C(F)(F)F)n3,drd3,1 +OC2(c1ccc(Cl)cc1)CC3CCC(C2)N3Cc4csc5ccccc45,drd3,1 +Clc4ccc(C(N2CCN(CCCCNC(=O)\C=C\c1ccccc1)CC2)c3ccccc3)cc4,drd3,1 +C2CC(c1ccccc1)=CCN2Cc4cnn(c3ccccc3)c4,drd3,1 +Clc4cccc(N3CCN(CCC2CCC(NC(=O)c1ccsc1)CC2)CC3)c4Cl,drd3,1 +Fc5ccc(N(CCCN1CCC3(CC1)N(c2ccccc2)CNC3=O)c4ccc(F)cc4)cc5,drd3,1 +CCN(CC)CCCOc6ccc(c2nc1ccccc1n2C\C=C\Cn4c(c3ccc(OC)cc3)nc5ccccc45)cc6,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)c2cnc1ccccc1n2)CC3)c4Cl,drd3,1 +CCCSc1ccccc1N5CCN(CCCOc4ccc(c3nc2ccccc2[nH]3)cc4)CC5,drd3,1 +COc1ccccc1N4CCN(\C=C\NC(=O)c3cc2ccccc2s3)CC4,drd3,1 +Oc3ccc(C(=O)NC/C=C/CN2CCN(c1cccc(Cl)c1Cl)CC2)cc3,drd3,1 +COc3c(C(=O)NC[C@H]1CCCN1Cc2ccccc2)cc(Br)c4ccccc34,drd3,1 +CCCN(CCc1ccccc1)C4CCc3ccc2[nH]ccc2c3C4,drd3,1 +COc5ccc4onc(N3CCN(CCCCNC(=O)c2cc(c1ccco1)[nH]n2)CC3)c4c5,drd3,1 +COc3c(C(=O)NC2CCN(Cc1ccccc1)CC2)cc(Br)c4ccccc34,drd3,1 +COc2cc(NC(=O)C1CC1)c(Cl)cc2C(=O)N[C@H]6CCN(C4C3CC5CC(C3)CC4C5)C6,drd3,1 +COc1ccccc1N4CCC(CNCC3COc2ccc(Cl)cc2O3)CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)c3ccc2ccccc2n3)CC4,drd3,1 +Fc5ccc(n3cc(C2CCN(CCN1CCNC1=O)CC2)c4cc(Cl)ccc34)cc5,drd3,1 +CC(C)(C)c3nc(N2CCN(CCCCNC(=O)Nc1ccccc1)CC2)cc(C(F)(F)F)n3,drd3,1 +Clc4cccc(N3CCN(CCC2CCC(NC(=O)c1ccco1)CC2)CC3)c4Cl,drd3,1 +COc4c(C(=O)NC[C@@H]1CCCN1C2C3CCCC2CCC3)cc(Br)c5ccccc45,drd3,1 +FC(F)(F)S(=O)(=O)Oc3cccc([C@@H]2CCCN(CCc1ccccc1)C2)c3,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)\C=C\c3ccc(c2ccccc2)cc3)CC4,drd3,1 +Clc4cccc(N3CCN(CCC2CCC(Nc1ncccn1)CC2)CC3)c4Cl,drd3,1 +Nc3cccc(C#CCCN2CCC(c1ccccc1)=CC2)c3,drd3,1 +Cc4cc3ccc(OCCCN2CCN(c1ccccc1)CC2)cc3oc4=O,drd3,1 +Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1ncccn1)cc2)CC3)c4Cl,drd3,1 +COc5ccc4onc(N3CCN(CCCCNC(=O)c2ccc(n1ccnc1)cc2)CC3)c4c5,drd3,1 +CC(C)(C)c3nc(N2CCN(CCCCNC(=O)NCc1ccccc1)CC2)cc(C(F)(F)F)n3,drd3,1 +OC2(c1ccc(Cl)cc1)CC3CCC(C2)N3CCCC(=O)c4ccc(F)cc4,drd3,1 +COc4c(C(=O)NC1CC2CCCC(C1)N2Cc3ccccc3)cc(Br)c5ccccc45,drd3,1 +CC(C)c4ccc(S(=O)(=O)Cc3ccc([C@]12CNC[C@H]1C2)cc3)cc4,drd3,1 +CC(C)(C)c3nc(N2CCN(CCCCNC(=O)NCC1CCCCC1)CC2)cc(C(F)(F)F)n3,drd3,1 +Clc4cccc(N3CCN(CCCCNC(=O)c2cc1ccccc1s2)CC3)c4Cl,drd3,1 +Clc5cccc(N4CCN(CCN1C[C@@H]3CC[C@H]1Cc2ccccc2C3)C4=O)c5,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)c3ccc(c2ccc(Cl)cc2)o3)CC4,drd3,1 +COc4ccc3cc(CC(=O)NCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)oc3c4,drd3,1 +Clc4cccc(N3CCN(CCCCCOc2cc1ccccc1cn2)CC3)c4Cl,drd3,1 +CN(C)CCOc3cc(C)c2cc(NC(=O)COc1ccc(Cl)cc1Cl)ccc2n3,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)\C=C\c3ccc2OCOc2c3)CC4,drd3,1 +Clc4ccc(C(N2CCN(CCCCNC(=O)C1CCCCC1)CC2)c3ccccc3)cc4,drd3,1 +COc3c(C(=O)NCCN2CCN(c1cccc(Cl)c1Cl)CC2)cc(Br)c4ccccc34,drd3,1 +O=C1Cc2c(N1)cccc2N4CCN(Cc3ccccc3)CC4,drd3,1 +COc3cc(Br)cc(C(=O)NC2CCN(Cc1ccc(F)cc1)CC2)c3OC,drd3,1 +CCCN(CCCCN2CCN(c1ccccc1)CC2)C4CCc3nc(N)sc3C4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)c3ccc(c2cccc([18F])n2)cc3)CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)c3ccc(c2ccc([18F])nc2)cc3)CC4,drd3,1 +COc3c(C(=O)NC[C@H]1CCCN1C2CCCCC2)cc(Br)c4ccccc34,drd3,1 +Oc5ccc4CCC(N(CCN2CCN(c1ccccc1)CC2)CCc3cccs3)Cc4c5,drd3,1 +COc3cc(Br)cc(C(=O)NCCN2CCc1ccccc1C2)c3OC,drd3,1 +COc1ccccc1N4CCN(CCCCNc3ccc2ccccc2n3)CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)\C=C\c3ccc(Oc2ccccc2)cc3)CC4,drd3,1 +Clc4cccc(N3CCN(CCCCn2c(=O)c1ccccc1c2=O)CC3)c4Cl,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)\C=C\c3ccc(OCc2ccccc2)cc3)CC4,drd3,1 +COc1ccccc1N4CCN(CCCCNC(=O)\C=C\c3cccc2OCOc23)CC4,drd3,1 +FC(F)(F)c3cccc(N2CCN(CCN1CCCCCC1)C2=O)c3,drd3,1 +O=C(NC3CCC(CCN2CCN(c1ccccn1)CC2)CC3)c4cccs4,drd3,1 +CCCN(CCN2CCN(c1cccc(Cl)c1Cl)CC2)C4CCc3nc(N)sc3C4,drd3,1 +O=C3N(CCCCN2CCN(c1ccccn1)CC2)CCc4ccccc34,drd3,1 +O=C1Cc4c(N1)ccc3CCC(CNCc2ccccc2)Oc34,drd3,1 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+CC(C)Nc1cccnc1N(C2CC2)C5CCN(C(=O)c4cc3cc(NS(C)(=O)=O)ccc3[nH]4)CC5,drd3,0 +CC(C)Nc1cccnc1N4CCN(C(=O)c3cc2cc(NS(C)(=O)=O)ccc2[nH]3)CC4,drd3,0 +O=c4[nH]c2c(COCc1ccccc1)ccnc2n(C3CC3)c5ncccc45,drd3,0 +Cc3c(Cc1c(F)cccc1F)nc(NC2CCCC2)[nH]c3=O,drd3,0 +CCc1cccnc1N(C)C4CCN(C(=O)c3cc2cc(NS(C)(=O)=O)ccc2[nH]3)CC4,drd3,0 +Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(N2CCCC2)ccc34,drd3,0 +CCn3c1ncccc1n(C)c(=O)c4cc(CCCc2ccccc2)cnc34,drd3,0 +Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2cccc2)ccc34,drd3,0 +Fc1cccc4c1n(CC/N=C(\S)Nc2ccc(Br)cn2)c(=O)c3cccn34,drd3,0 +Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2ccnn2)ccc34,drd3,0 +CC(c2cc(O)nc(SC1CCCC1)n2)c3cccc4ccccc34,drd3,0 +CCc3cc(NCc2ccc1ccccc1c2)c(S)nc3C,drd3,0 +FC(F)(F)C24NC(=O)Nc3ccc(Cl)c(OC(c1ccccc1)=C2)c34,drd3,0 +Cc3nc(CCCCCCC(=O)c1ccccc1)n4nc(n2ccnc2)ccc34,drd3,0 +CC(c2nc(SC1CCCC1)[nH]c(=O)c2C)c3c(F)cccc3F,drd3,0 +C[C@H]5Oc4c1C=CC(C)(C)Oc1c3c(c2ccccc2)cc(=O)oc3c4[C@@H](O)[C@@H]5C,drd3,0 +O=C(CSc1nnnn1c2cccc3ccccc23)Nc4ccccc4N(=O)=O,drd3,0 +CCc3cc(NCc2cc1ccccc1nc2OC)c(O)nc3C,drd3,0 +CCn4c3ncc(CSc1[nH]cnc2nncc12)cc3c(=O)n(C)c5ccc(Cl)nc45,drd3,0 +Cc3nc(CCCCCCC(O)c1ccccc1)n4nc(n2ccnc2)ccc34,drd3,0 +CCc3cc(NCc2cc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,drd3,0 +Nc3cc(Cl)nc(SCC1=CCCc2ccccc12)n3,drd3,0 +CCc3cc(NCc2cc1CCCc1cc2OC)c(O)nc3C,drd3,0 +CCn4c1nc(Cl)ccc1n(C)c(=O)c5cc(CSc2[nH]cnc3ncnc23)cnc45,drd3,0 +O=c4[nH]c2c(CNc1ccccc1)ccnc2n(C3CC3)c5ncccc45,drd3,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc2ccc(c1ccccc1)cc2)c3nn4c5ccc(F)cc5)CC(O)=O,drd3,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc2ccc1ccccc1c2)c3nn4c5ccc(F)cc5)CC(O)=O,drd3,0 +O[C@@H]4CC(CC2c1ccc(F)cc1c3cc(Cl)cc(Cl)c23)OC(=O)C4,drd3,0 +CC(C)c4c(C(=O)NCc2cccc(c1ccccc1F)c2)nc(c3ccc(F)cc3)n4CC[C@@H](O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)c4nc(Nc2nsc(c1ccccc1)n2)nc(c3ccc(F)cc3)c4/C=C/[C@@H](O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)(C)c4ccc(CC1CCCc3c1nn(c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)cc4,drd3,0 +CC(C)c3nc(c1ccc(F)cc1)cc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,drd3,0 +CC(C)c4c(C(=O)NCc2ccc(c1ccccc1)cc2)nc(c3ccc(F)cc3)n4CC[C@@H](O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)c3nc(c1ccc(F)cc1)nc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,drd3,0 +CC(C)c4c(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)c(c2ccc(F)cc2)c3cc(F)ccc3n4=O,drd3,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)N4CCCC(c3ccccc3)C4,drd3,0 +CC(C)n2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)nc2C(=O)NCc3cccc(F)c3,drd3,0 +CC(CCCC(C)(C)O)[C@H]2CC[C@H]3C(C/C=C1/C[C@@H](O)CCC1(C)C)CCC[C@]23C,drd3,0 +CC(C)c3nc(C1CCCCC1)cc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,drd3,0 +Cc4cc(C)c3c(=C/C1C[C@@H](O)CC(=O)O1)/c2ccccc2c3c4,drd3,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(C/C=C/c1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,drd3,0 +CC(C)c3nc(C1CCCCC1)nc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,drd3,0 +CC(C)c3c(C(=O)NCc1ccccc1)nc(c2ccc(F)c(F)c2)n3CC[C@@H](O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)c3cc(c1ccccc1)nc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,drd3,0 +O[C@@H]3CC(\C=C\c2c(Cl)cc(OCc1ccccc1)cc2Cl)OC(=O)C3,drd3,0 +CCc4c(C(=O)NCc2ccc(c1ccccc1)cc2)c3CCCCCc3n4CC[C@@H](O)C[C@@H](O)CC(O)=O,drd3,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,drd3,0 +C[C@@H]6C[C@H](OC(=O)C23CC1CC(CC(C1)C2)C3)C5[C@@H](CCC4C[C@@H](O)CC(=O)O4)[C@@H](C)C=CC5=C6,drd3,0 +CC(C)c3nc(C(C)C)c(/C=C/C1C[C@@H](O)CC(=O)O1)c(c2ccc(F)cc2)n3,drd3,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc1cccc2ccccc12)c3nn4c5ccc(F)cc5)CC(O)=O,drd3,0 +CC(C)n4c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c3CCCN(c2ccccc2)C(=O)c34,drd3,0 +O[C@@H]5CC(\C=C\c3c(C1CCCCC1)nc(c2ccccc2)cc3c4ccc(F)cc4)OC(=O)C5,drd3,0 +CCC(C)(C)C(=O)O[C@H]3C[C@@H](C)[C@@H](OC(=O)NCc1ccccc1)[C@@H]4CC[C@H](C)[C@H](CCC2C[C@@H](O)CC(=O)O2)C34,drd3,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,drd3,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1CCc2ccccc2)OC(=O)C3,drd3,0 +CC(C)c4nn(c1cccc2ccccc12)c(c3ccc(F)cc3)c4CC[C@H]5C[C@H](O)CC(=O)O5,drd3,0 +CC(C)c3cc(C(C)C)c(OCC1C[C@@H](O)CC(=O)O1)c(c2ccc(F)cc2)c3,drd3,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)NCCc3ccccc3,drd3,0 +Cc3cc(C)c(CCC1C[C@@H](O)CC(=O)O1)c(c2ccc(F)c(C)c2)c3,drd3,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1OCc2ccc(F)cc2)OC(=O)C3,drd3,0 +C[C@@H]4C[C@H](OC(=O)c1ccc(F)cc1)C3[C@@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H](C)C=CC3=C4,drd3,0 +C[C@@H]4C[C@H](OCc1ccc(F)cc1)[C@@H]3[C@@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H](C)C=CC3=C4,drd3,0 +Cn1nnnc1C(/C=C/C2C[C@@H](O)CC(=O)O2)=C(c3ccc(F)cc3)c4ccc(F)cc4,drd3,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1Cc2ccccc2)OC(=O)C3,drd3,0 +O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1c2ccc(F)cc2)OC(=O)C3,drd3,0 +CC(C)c3nn(S(=O)(=O)c1ccc(C)cc1)c(c2ccc(F)cc2)c3CC[C@H]4C[C@H](O)CC(=O)O4,drd3,0 +CCc3nc(c1ccccc1)cc(c2ccc(F)cc2)c3CCC4C[C@@H](O)CC(=O)O4,drd3,0 +CC(C)c4nn(c2ccc1ccccc1n2)c(c3ccc(F)cc3)c4/C=C/C(O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)NCc3ccccn3,drd3,0 +C[C@@H]4C[C@H](OC(=O)Cc1ccccc1)C3[C@@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H](C)C=CC3=C4,drd3,0 +CC(C)c4c(C(=O)OCc1ccccc1)c(c2ccccc2)c(c3ccc(F)cc3)n4CC[C@@H]5C[C@@H](O)CC(=O)O5,drd3,0 +CC(C)c3nn(c1ccc(F)cc1)c(c2ccc(F)cc2)c3CC[C@H]4C[C@H](O)CC(=O)O4,drd3,0 +CC(C)c3cc(Sc1ccc(F)cc1)cc(c2ccc(F)cc2)c3OCC(O)C[C@@H](O)CC(O)=O,drd3,0 +CC(C)n4c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c5c2ccccc2n(c3cccc(F)c3)c(=O)c45,drd3,0 +C[C@@H]4C[C@H](OC(=O)Oc1ccccc1)C3[C@@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H](C)C=CC3=C4,drd3,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,drd3,0 +c1cc(ccc1CNC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl)S(=O)(=O)N,drd3,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,drd3,0 +C[C@@H]3C[C@@H]1O[C@@H]1\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3,drd3,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl,drd3,0 +CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,drd3,0 +CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,drd3,0 +COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N,drd3,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,drd3,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,drd3,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Br,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,drd3,0 +COc1cc(c(c(c1OC)OC)Cl)Sc2nc3c(ncnc3n2CCCC#C)N,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +COc1cc(c(c(c1OC)OC)Cl)Sc2nc3c(nc(nc3n2CCCC#C)F)N,drd3,0 +Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,drd3,0 +CC(C)OCCn1c2c(c(nc(n2)F)N)nc1Sc3cc(c(c(c3Cl)OC)OC)OC,drd3,0 +COc1ccc(cc1)c2c(n[nH]c2C(=O)N)c3cc(c(cc3O)O)Cl,drd3,0 +CC(=O)c1ccc(cc1)NC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl,drd3,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4,drd3,0 +CC(C)NC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,drd3,0 +c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,drd3,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,drd3,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,drd3,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,drd3,0 +Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,drd3,0 +C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,drd3,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCO)N,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,drd3,0 +CNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,drd3,0 +CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,drd3,0 +C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,drd3,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,drd3,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,drd3,0 +CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,drd3,0 +CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,drd3,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Cl,drd3,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,drd3,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,drd3,0 +CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,drd3,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,drd3,0 +COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,drd3,0 +COc1ccc(cc1)c2c(n[nH]c2C(=O)O)c3cc(c(cc3O)O)Cl,drd3,0 +C[C@@H]1Cc2cc(ccc2O)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,drd3,0 +OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,drd3,0 +CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,drd3,0 +CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2ccccn2)c3c4,drd3,0 +CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnc(Cl)cn2)c3c4,drd3,0 +Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,drd3,0 +CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cccnn2)c3c4,drd3,0 +CCn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,drd3,0 +Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,drd3,0 +OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cc4nnnn4C)cc5,drd3,0 +CC(C)Oc3cc(OCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnccn2)c3c4,drd3,0 +Cc1cccc(C#N)c1Oc4ccc3ncnc(Nc2ccn(C)n2)c3c4,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCC4=O)cc5,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCS4(=O)=O)cc5,drd3,0 +CC(C)Oc3cc(OCCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cn4ccnc4)cc5,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCN(C)C4=O)cc5,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOCC4=O)cc5,drd3,0 +CC(C)Oc3cc(OCc1ccccc1F)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3)nc4,drd3,0 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CCC(=O)N(C)C)cc4,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)CN(C)C4=O)cc5,drd3,0 +Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,drd3,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2cccc(S(C)(=O)=O)c2)c3)n4,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)CCC4=O)cc5,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOC4=O)cc5,drd3,0 +CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,drd3,0 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CNC(C)=O)cc4,drd3,0 +CC(C)Oc3cc(OCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1F)cc23)n4,drd3,0 +Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,drd3,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)COC4=O)cc5,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1CO)cc23)n4,drd3,0 +CC(C)COc2cc(OC(C)C)cc(C(=O)Nc1ccc(C(O)=O)cn1)c2,drd3,0 +CC(C)Oc3cc(O[C@@H](C)c1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,drd3,0 +CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,drd3,0 +Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Cl)cc23)n4,drd3,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccc(S(C)(=O)=O)cc2)c3)n4,drd3,0 +Cc3csc(NC(=O)c2cc(Sc1ncc[nH]1)ccc2N)n3,drd3,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,drd3,0 +CS(=O)(=O)c4ccc(Oc3cc(O[C@H]1CCC[C@@H]1O)cc(C(=O)Nc2nccs2)c3)cc4,drd3,0 +CC(C)c4csc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)n4,drd3,0 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN(C)C(C)=O)cc4,drd3,0 +CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0 +Cc4csc(Nc2ncnc3ccc(Oc1ccccc1S(C)(=O)=O)cc23)n4,drd3,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,drd3,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,drd3,0 +NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,drd3,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,drd3,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,drd3,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,drd3,0 +Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,drd3,0 +Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,drd3,0 +Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,drd3,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,drd3,0 +Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,drd3,0 +Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,drd3,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,drd3,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,drd3,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,drd3,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,drd3,0 +CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,drd3,0 +Cc4cc(N1CC[C@H](N)C1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,drd3,0 +CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,drd3,0 +Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +Nc5nccn6c(C2CCC(CN1CCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,drd3,0 +Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +Nc6nccn7c(C2CC(N1CCSCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,drd3,0 +Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0 +Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Cc4cc(C1=NCCCN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,drd3,0 +O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,drd3,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,drd3,0 +Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ccnc4c5,drd3,0 +CN7CCN(C6CC(c4c(c1ncn2ccnc(N)c12)ccc5ccc(c3ccccc3)nc45)C6)CC7,drd3,0 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,drd3,0 +Nc5nccn6c(C2CC(CN1CCCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Nc5nccn6c(C2CC(CN1CCOCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,drd3,0 +Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5,drd3,0 +Nc5nccn6c(C2CC(CN1CCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Nc5ncnc6n(C2CC(CN1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,drd3,0 +Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)c(Cl)c3)ncnc4c5,drd3,0 +c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,drd3,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,drd3,0 +c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,drd3,0 +c1ccc(cc1)c2cc(cc(c2O)c3ccccc3)NC(=O)C4CC(=O)N(C4)C5CCCCCC5,drd3,0 +Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,drd3,0 +c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,drd3,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,drd3,0 +c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,drd3,0 +c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,drd3,0 +c1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,drd3,0 +c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,drd3,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,drd3,0 +Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,drd3,0 +Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,drd3,0 +c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)CN3CCN(CC3)C,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,drd3,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C(=O)O,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,drd3,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,drd3,0 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+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,drd3,0 +CN6CCN(c5ccc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(C)c2)c3o4)cc5)CC6,drd3,0 +Fc1ccc4c(c1)c2c(=O)[nH]ccc2c5[nH]c(c3c(F)cccc3Cl)nc45,drd3,0 +CN4CCN(c3ccc(Nc2nccc(c1ccc(C(=O)NCC#N)cc1)n2)cc3)CC4,drd3,0 +CN4CCN(Cc3ccc(Nc2nccc(c1ccc(NS(C)(=O)=O)cc1)n2)cc3)CC4,drd3,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCCCC1)cc2)n3)cc4,drd3,0 +Nc2nn1cccnc1c2c5cc(N[C@@H]3CCc4ccccc34)ncn5,drd3,0 +Cc5cc(c4cnc3cccc(c2cc(F)c(CN1CCOCC1)c(F)c2)c3n4)ccc5C(=O)N6CCOCC6,drd3,0 +CN6CCN(C(=O)c5ccc(c4cnc3cccc(c2ccc(CN1CCS(=O)(=O)CC1)cc2)c3n4)cc5C)CC6,drd3,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCOCC1)cc2)n3)cc4,drd3,0 +CN4CCN(Cc3cccc(Nc2nccc(c1ccc(NS(C)(=O)=O)cc1)n2)c3)CC4,drd3,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCOCC1)c2)n3)cc4,drd3,0 +Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,drd3,0 +Fc5cccc6[C@H](n3c(=O)[nH]c4cnc(n1cnc2ccc(C#N)cc12)nc34)CCOc56,drd3,0 +CN6CCN(c5ccc(c4cnc3cccc(c2cc(F)c(CN1CCS(=O)(=O)CC1)c(F)c2)c3n4)cn5)CC6,drd3,0 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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCCC1)c2)n3)cc4,drd3,0 +Oc5ccc(C2C(=O)Nc1ccccc1c3ccnc4[nH]cc2c34)cc5,drd3,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCn3ccnc3)cc45)c6ccccc6,drd3,0 +COc5cc(c4cnc3cccc(c2ccc(CC(=O)N1CCOCC1)cc2)c3n4)cc(OC)c5OC,drd3,0 +COc5cc(c4cnc3cccc(c2ccc(CC(=O)N1CCS(=O)(=O)CC1)cc2)c3n4)cc(OC)c5OC,drd3,0 +CN(C)C(=O)c5ccc(Nc4nc3cccc(c2cc(F)c(CN1CCOCC1)c(F)c2)c3o4)cc5C,drd3,0 +O=C(NC1CC1)Nc2c[nH]nc2c5nc4cc(CN3CCOCC3)ccc4[nH]5,drd3,0 +CN5CCN(c4cc(Nc1cc(C)n[nH]1)nc(Sc3ccc(NC(=O)C2CC2)cc3)n4)CC5,drd3,0 +COc6ccc(Cl)c(Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6,drd3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,drd3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,drd3,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,drd3,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,drd3,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,drd3,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,drd3,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,drd3,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,drd3,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,drd3,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,drd3,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,drd3,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,drd3,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,drd3,0 +NCCN3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4,drd3,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,drd3,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,drd3,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,drd3,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,drd3,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,drd3,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,drd3,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,drd3,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,drd3,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,drd3,0 +CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,drd3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,drd3,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,drd3,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,drd3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,drd3,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,drd3,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,drd3,0 +CC(C)(C)c4ccc3N[C@@H](c1ccc(Cl)s1)[C@@H]2CCCO[C@@H]2c3c4,drd3,0 +CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c3cccc(O)c3,drd3,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,drd3,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,drd3,0 +CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,drd3,0 +CC(C)(C)c4ccc3N[C@@H](c1ccsc1)[C@@H]2CCCO[C@@H]2c3c4,drd3,0 +CNC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Br)cc2[C@H]3O4,drd3,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,drd3,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,drd3,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,drd3,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,drd3,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2,drd3,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3C4CCCCC4,drd3,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,drd3,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,drd3,0 +CC(C)(C)c4ccc3N[C@@H](c1cccs1)[C@@H]2CCCO[C@@H]2c3c4,drd3,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,drd3,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,drd3,0 +CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,drd3,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,drd3,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,drd3,0 +Cc3ccn(c2ccc1c(NCC1(C)C)c2)c(=O)c3c5ccc4nc(N)ncc4c5,drd3,0 +Cc2ccn(c1ccc(C(C)(C)C)cc1)c(=O)c2c4ccc3nc(N)ncc3c4,drd3,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,drd3,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,drd3,0 +Cc5ccc(F)c(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3onc(N)c23)cc4)c5,drd3,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2snc(N)c12)cc3)c4,drd3,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,drd3,0 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,drd3,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,drd3,0 +Cc5ccc(F)c(NC(=O)Nc4ccc(c2ccc(OCCN1CCOCC1)c3onc(N)c23)cc4)c5,drd3,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,drd3,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,drd3,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,drd3,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,drd3,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1=O)c3[nH]nc(N)c23)cc4)c5,drd3,0 +CC(C)(C)c5cc(NC(=O)c3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,drd3,0 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+CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4CCc5c3cccc5)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5c6ccccc6)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Cc5c3cccc5)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5Cl)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4N(c5c3cccc5)C)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4C(c5c3cccc5)(C)C)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C(F)(F)F)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5C)C)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5Cl)Cl)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5Cl)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C(F)(F)F)O,drd3,0 +c1ccc(cc1)C2CCCCN2CCCCn3cnc4c3nc(nc4O)Nc5ccccc5,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5Cl)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O)F,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C)O,drd3,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCc5c4cccc5,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3Cl)O,drd3,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5OC)O)F,drd3,0 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+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(Cc3cccc(C(=O)Nc2ncc[nH]2)c3)C(=O)N(CC4CC4)[C@@H]5Cc6ccccc6,dyr,0 +N/C(=N\O)c5cccc(CN4[C@H](CCc1ccccc1)[C@@H](CCc2ccccc2)N(Cc3cccc(C(=N)NO)c3)C4=O)c5,dyr,0 +CC(C)(C)NC(=O)[C@@H]2CC1CCCCC1CN2C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC4[C@H](O)Cc5ccccc45,dyr,0 +Nc5[nH]nc6ccc(CN4[C@H](CCc1ccccc1)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccccc3)C4=O)cc56,dyr,0 +Nc5[nH]nc6ccc(CN4[C@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccccc3)C4=O)cc56,dyr,0 +CC(C)C4(CCc2ccc1[nH]ccc1c2)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O4,dyr,0 +COC(=O)c5cccc(S(=O)(=O)Nc4cccc(C(C1CC1)c3c(O)c2CCCCCCc2oc3=O)c4)c5,dyr,0 +O=C5N1CCSC1(c3c2ccccc2cc4ccccc34)c6ccccc56,dyr,0 +CCn4c1ncccc1c(=O)n(C)c5ccc(c2c[nH]c3ccccc23)nc45,dyr,0 +C[C@H]5Oc4c1C=CC(C)(C)Oc1c3c(c2ccccc2)cc(=O)oc3c4[C@@H](O)[C@@H]5C,dyr,0 +CCn4c3nc(c1c[nH]c2ncccc12)ccc3n(C)c(=O)c5cccnc45,dyr,0 +CCc2c(O)nc(SCC(=O)c1ccc(OC)cc1)nc2Cc3cccc4ccccc34,dyr,0 +CCn4c1nc(F)ccc1n(C)c(=O)c5cc(CCc3ccc2ccccc2c3)cnc45,dyr,0 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+O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1OCC2CCCCC2)OC(=O)C3,dyr,0 +CC(C)n4c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c5c2ccccc2n(Cc3ccccc3F)c(=O)c45,dyr,0 +CC(C)c3cc(c1cccnc1)c(c2ccc(F)cc2)n3CC[C@@H]4C[C@@H](O)CC(=O)O4,dyr,0 +CC(C)c3nc1ccc(Cl)cc1c(c2ccc(F)cc2)c3/C=C/C(O)C[C@@H](O)CC(O)=O,dyr,0 +CCn2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c(C)c2C(=O)NCc3ccc(C(O)=O)cc3,dyr,0 +CCc4c(C(=O)NCc2ccc(c1ccccc1)cc2)c3CCCCCc3n4CC[C@@H](O)C[C@@H](O)CC(O)=O,dyr,0 +CC(C)c4nn(c2nc1ccccc1s2)c(c3ccc(F)cc3)c4/C=C/C(O)C[C@@H](O)CC(O)=O,dyr,0 +CC(C)c3ccc(c1ccc(C)cc1)c(c2ccc(F)cc2)c3OCC(O)C[C@@H](O)CC(O)=O,dyr,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,dyr,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,dyr,0 +CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,dyr,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,dyr,0 +C[C@@H]3C[C@@H]1O[C@@H]1\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3,dyr,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,dyr,0 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+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,dyr,0 +Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,dyr,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,dyr,0 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,dyr,0 +Cc4cc(C1=NC(C)(C)CN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,dyr,0 +Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,dyr,0 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,dyr,0 +Cc4cc(C1=NCCCN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,dyr,0 +CNC5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5,dyr,0 +COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,dyr,0 +Cc4cc(N1CC[C@H](N)C1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,dyr,0 +Cc4cc(C(=O)NC1CC1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,dyr,0 +NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,dyr,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,dyr,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,dyr,0 +CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,dyr,0 +COc2cc1CCN(C(=O)CN(C)C)c1cc2Nc6nc(Nc4cccc3CNC(=O)c34)c5cc[nH]c5n6,dyr,0 +COCCN5CCC(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5,dyr,0 +Fc6ccc(NC(=O)[C@@H]1CCC[C@H]1c5nc(Nc3cc(C2CC2)[nH]n3)c4cccn4n5)cn6,dyr,0 +CN5CCN(c4ccc(C(=O)Nc3n[nH]c2CCN(S(=O)(=O)c1cc(F)cc(F)c1)Cc23)cc4)CC5,dyr,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,dyr,0 +Nc5ncnc6n(C2CC(CN1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,dyr,0 +CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,dyr,0 +Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,dyr,0 +Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,dyr,0 +FC(F)(F)c4cccc(Nc3ccnc(Nc2cccc(NC(=O)C1CC1)c2)n3)c4,dyr,0 +O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,dyr,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,dyr,0 +CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,dyr,0 +Cc4cc(N1CCN(CCCO)CC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,dyr,0 +Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,dyr,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,dyr,0 +c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,dyr,0 +c1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,dyr,0 +CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,dyr,0 +c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,dyr,0 +c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,dyr,0 +c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,dyr,0 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+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,dyr,0 +c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccc2,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccccn2,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2cccnc2,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ccncc2,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2ncccn2,dyr,0 +CCCCCCc1ccc(c(c1)O)Oc2cnccn2,dyr,0 +CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(Cc4cnc3ccccc3c4)[C@@H](CC(C)C)C5=O,dyr,0 +Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](OCc2cccc(c1ccc(Br)cc1)c2)CN3C4=O)c5,dyr,0 +Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](NCc2cccc(c1ccc(C#N)cc1)c2)CN3C4=O)c5,dyr,0 +FC(F)(F)c4c(Sc1ccccc1OC2CCCCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0 +OC(=O)C5CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c4ccccc34)CC5,dyr,0 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+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(CCc4cnc3ccccc3c4)[C@@H](CC(C)C)C5=O,dyr,0 +FC(F)(F)c4c(Sc1ccccc1OCc2cccs2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0 +CNC(=O)[C@H](Cc2ccc1ccccc1c2)N4CCC(=O)N(C/C=C/c3ccncc3)[C@@H](CC(C)C)C4=O,dyr,0 +CN4CCC(Nc3cccc(Sc2ccc(/C=C/C(=O)N1CCOCC1)c(C(F)(F)F)c2C(F)(F)F)c3)CC4,dyr,0 +FC(F)(F)c4c(Sc2cccc(OCc1cccnc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0 +CC(C)c1ccccc1Sc4ccc(c3cc(NCCCn2ccnc2)ncn3)cc4C(F)(F)F,dyr,0 +FC(F)(F)c4c(Sc2cccc(OCc1ccccn1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0 +OC(=O)C4CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3C(F)(F)F)CC4,dyr,0 +FC(F)(F)c4c(Sc2cccc(OC1CCNCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0 +CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCN(C(C)=O)CC2)c3)cc4C(F)(F)F,dyr,0 +CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]23CNCC3c4ccc(C#N)cc4,dyr,0 +CC[C@H](C)C(=O)O[C@H]4C[C@@H](C)C=C5C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc2ccc1OCOc1c2)C(=O)O3)[C@@H]45,dyr,0 +COc1ccccc1Sc3ccc(/C=C/C(=O)N2CCC(C(O)=O)CC2)c(C(F)(F)F)c3C(F)(F)F,dyr,0 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+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0 +Nc2nn1cccnc1c2c5cc(N[C@@H]3CCc4ccccc34)ncn5,dyr,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6ccccc6,dyr,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,dyr,0 +O=C(N1CCCC1)c5ccc(Nc4nccc(c3cc2ccccc2s3)n4)cc5,dyr,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCOCC3)cc45)c6ccccc6,dyr,0 +Oc5ccc(c2nc1ccccc1c4ncnc3[nH]cc2c34)c(Cl)c5,dyr,0 +CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,dyr,0 +Oc5ccc(C2Nc1ccccc1c3ccnc4[nH]cc2c34)cc5F,dyr,0 +CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,dyr,0 +C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,dyr,0 +C[C@H](Nc4cc(N1CCN(C)CC1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0 +Clc1ccc4c(c1)c2ccccc2c5[nH]c(c3c(C#N)cccc3C#N)nc45,dyr,0 +CN5CCN(c4cc(Oc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,dyr,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCC(O)CC1)c2)n3)cc4,dyr,0 +C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,dyr,0 +Oc5ccc(C2Nc1ccccc1c3ncnc4[nH]cc2c34)c(F)c5,dyr,0 +CN6CCN(C(=O)c5ccc(c4cnc3cccc(c2ccc(CN1CCS(=O)(=O)CC1)cc2)c3n4)cc5C)CC6,dyr,0 +COc4cc(c3ccnc(Nc2ccc(N1CCOCC1)cc2)n3)ccc4O,dyr,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCN3CCOCC3)cc45)c6ccccc6,dyr,0 +Nc2nn1cccnc1c2c4cc(OCc3ccc(F)cc3)ncn4,dyr,0 +COc5cc(Nc4nc3cccc(c2ccc1ncccc1c2)c3o4)cc(OC)c5OC,dyr,0 +CN5CCN(c4cc(Nc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,dyr,0 +COc5cc(c4cnc3cccc(c2ccc(CC(=O)N1CCS(=O)(=O)CC1)cc2)c3n4)cc(OC)c5OC,dyr,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCn3ccnc3)cc45)c6ccccc6,dyr,0 +CONC(=O)c5cc4c(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)nc4n5C,dyr,0 +Cc1nccn1Cc5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,dyr,0 +C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,dyr,0 +O=c\3[nH]c2ccc(c1cccnc1)cc2c/3=C/c4ccc[nH]4,dyr,0 +CN5CCN(c4cc(Nc1cc(C)n[nH]1)nc(Sc3ccc(NC(=O)C2CC2)cc3)n4)CC5,dyr,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCCC1)c2)n3)cc4,dyr,0 +O=C(NCC#N)c4ccc(c3ccnc(Nc2cccc(N1CCOCC1)c2)n3)cc4,dyr,0 +Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,dyr,0 +OCCCCc2nc1ccccc1c4ncnc3[nH]cc2c34,dyr,0 +CN6CCN(c5ccc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(C)c2)c3o4)cc5)CC6,dyr,0 +C[C@H](Nc3ccnc(n1cnc2cnccc12)n3)c4ccccc4,dyr,0 +CN(C)C(=O)c5ccc(Nc4nc3cccc(c2cc(F)c(CN1CCOCC1)c(F)c2)c3o4)cc5C,dyr,0 +Clc5ccc4ncn(c3ncc2[nH]c(=O)n(C1CCOCC1)c2n3)c4c5,dyr,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,dyr,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCC4,dyr,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,dyr,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCC4,dyr,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,dyr,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,dyr,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,dyr,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,dyr,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,dyr,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,dyr,0 +CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,dyr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,dyr,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,dyr,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,dyr,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,dyr,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,dyr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,dyr,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,dyr,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,dyr,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,dyr,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,dyr,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,dyr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN)c3ccccc3,dyr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,dyr,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,dyr,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,dyr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,dyr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC4CC3CO4)c5ccccc5,dyr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC(F)C3)c4ccccc4,dyr,0 +N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(C(F)(F)F)cc3)C(O)=O,dyr,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,dyr,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,dyr,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,dyr,0 +CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,dyr,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,dyr,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,dyr,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,dyr,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,dyr,0 +NCCN3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4,dyr,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,dyr,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,dyr,0 +CN(C)CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O,dyr,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,dyr,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,dyr,0 +CN6CCN(Cc5ccc4Cc1c(n[nH]c1c3ccc(CN(C)C(=O)Nc2ccc(Br)cc2)s3)c4c5)CC6,dyr,0 +CC(C)(C)c5cc(NC(=O)c3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,dyr,0 +CN6CCN(Cc5ccc4Cc3c(c2ccc(CNC(=O)Nc1cccc(C)c1)s2)n[nH]c3c4c5)CC6,dyr,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,dyr,0 +Cc3ccn(c2ccc(n1cccn1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,dyr,0 +Cc3ccn(c2ccc(c1ncco1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,dyr,0 +Cc3ccn(c2ccc(N1CCOCC1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,dyr,0 +Cc2ccn(c1ccc(C(C)(C)C)cc1)c(=O)c2c4ccc3nc(N)ncc3c4,dyr,0 +CN7CCN(Cc6ccc5c(Cc4c(c3ccc(CN(C1CC1)C(=O)Nc2cccc(C)c2)s3)n[nH]c45)c6)CC7,dyr,0 +Cc3c1ccncc1c(C)c4c2cc(O)ccc2[nH]c34,dyr,0 +FC5(F)Oc4ccc(NC(=O)c1ccccc1NCc3ccnc(NC(=O)NCc2ccccc2)c3)cc4O5,dyr,0 +FC5(F)Oc4ccc(NC(=O)c1ccccc1NCc3ccnc(NCCc2cnc[nH]2)c3)cc4O5,dyr,0 +FC5(F)Oc4ccc(NC(=O)c1ccccc1NCc3ccnc(NC(=O)Nc2ccccc2)c3)cc4O5,dyr,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,dyr,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2Nc3ncccc3c4ccncn4,dyr,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,dyr,0 +FC5(F)Oc4ccc(NC(=O)c1ccccc1NCc3ccnc(C2=NCCN2)c3)cc4O5,dyr,0 +Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(OC2OC(CO)C(O)C(O)C2O)cc3)nc45,dyr,0 +CC(=O)Nc4cc(CNc1ccccc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)ccn4,dyr,0 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,dyr,0 +CNC(=O)Nc4ccc(CNc3c(C(=O)Nc2ccc1OC(F)(F)C(F)(F)Oc1c2)cnn3C)cn4,dyr,0 +CN(C)C[C@@H]1CCn5cc(c4c(c2cn(CCO1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,dyr,0 +Cc5cccc(NC(=O)Nc4ccc(c2c(Cc1cccnc1)sc3ncnc(N)c23)cc4)c5,dyr,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,dyr,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,dyr,0 +COc4cc3nccc(Oc2ccc(NC(=S)NC(=O)c1ccccc1Cl)cc2)c3cc4OC,dyr,0 +CCNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,dyr,0 +Cc2ccn(CCC1CCCC1)c(=O)c2c4ccc3nc(N)ncc3c4,dyr,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Cc5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4C(c5c3cccc5)(C)C)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5Cl)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4-c5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5C)C)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4CCc5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5Cl)Cl)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C(F)(F)F)O)F,dyr,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCc5c4cccc5,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5c6ccccc6)O)F,dyr,0 +Cc1cn(c(=O)[nH]c1=O)Cc2ccccc2COC(c3ccccc3)(c4ccccc4)c5ccccc5,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5Cl)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3c4ccccc4)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5Cl)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5OC)O)F,dyr,0 +Cc1cn(c(=O)[nH]c1=O)CCCCCCOC(c2ccccc2)(c3ccccc3)c4ccc(cc4)C(=O)NC,dyr,0 +Cc1cn(c(=O)[nH]c1=O)C/C=C/COC(c2ccccc2)(c3ccccc3)c4ccccc4,dyr,0 +Cc1cn(c(=O)[nH]c1=O)C/C=C\COC(c2ccccc2)(c3ccccc3)c4ccccc4,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4N(c5c3cccc5)C)O,dyr,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCC5C4CCCC5,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C)O,dyr,0 +c1ccc(cc1)C2CCCCN2CCCCn3cnc4c3nc(nc4O)Nc5ccccc5,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3Cl)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C(F)(F)F)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3F)O,dyr,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCCC4CCO,dyr,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3C4CC(C(O4)CO)O,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3c(cccc3C)C)O,dyr,0 +c1ccc(cc1)C2(CCN(CC2)CCCCn3cnc4c3nc(nc4O)Nc5ccccc5)C#N,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](C)Oc3cc(c(cc3Cl)Cl)OC)O)F,dyr,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3OC)O,dyr,0 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+O=C1NCc5c1c3c2ccccc2[nH]c3c6CCc4ccccc4c56,dyr,0 +CO[C@H]2[C@@H](N(C)c1ccccc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4CNC(=O)c4c7c5ccccc5n6c7c89,dyr,0 +Nc1nc(=O)c4c1c7c2ccccc2n6COCn5c3ccccc3c4c5c67,dyr,0 +OC[C@H]1C[C@@H]4O[C@H]1n3c2ccccc2c8c3c6n4c5ccccc5c6c7c(=O)[nH]c(=O)c78,dyr,0 +O=c1[nH]c(=O)c6c1c3c(CCc2ccccc23)c5[nH]c4ccccc4c56,dyr,0 +O=c1[nH]c(=O)c4c1c7c2ccccc2n6COCn5c3ccccc3c4c5c67,dyr,0 +O=c1[nH]c(=O)c4c1c7c2ccccc2n6C8COCC(n5c3ccccc3c4c5c67)S8(=O)=O,dyr,0 +OCCN4Cn6c1ccccc1c7c2CNC(=O)c2c5c3ccccc3n(C4)c5c67,dyr,0 +O=c1[nH]c(=O)c5c1c8c2ccccc2n7[C@H]3COC[C@H](N3)n6c4ccccc4c5c6c78,dyr,0 +O=S3Cn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,dyr,0 +O=c4[nH]c(=O)c(c2nn(CCCN1CCCC1)c3ccccc23)c4c7cn(c6ccc5ccccc5c6)c8ccccc78,dyr,0 +CCN6CCC(n4cc(c3c(c1cn(C)c2ccccc12)c(=O)[nH]c3=O)c5ccccc45)CC6,dyr,0 +Oc5ccc(C(=O)NC1CNCC1OC(=O)c4cc(O)c(C(=O)c3c(O)ccc2CCCCc23)c(O)c4)cc5,dyr,0 +CN(C)CCCn6nc(c5c(c3cn(c1cccc2ccccc12)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,dyr,0 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+Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3ccoc3)sc45,dyr,0 +COc5cc4nccc(Oc3ccc2N(C(=O)Nc1ccc(Cl)cc1)CCOc2c3)c4cc5C(N)=O,dyr,0 +O=C(N5CCN(c4cnc3ccn(S(=O)(=O)c1cccc2nonc12)c3c4)CC5)c6cccnc6,dyr,0 +O=S(=O)(c1cccc2nonc12)n5ccc6ncc(c4cnn(C3CCNCC3)c4)cc56,dyr,0 +COc5cc4nccc(Oc3ccc(c2ccc(Cc1ccccc1)nn2)cc3F)c4cc5OC,dyr,0 +Fc5ccc(Cn4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,dyr,0 +CN4CCN(c3cnc2cc(C(F)(F)F)cc(c1ccccc1)c2c3)CC4,dyr,0 +Fc6ccc(c5cn(c1ccc(Cl)c(F)c1)cc(C(=O)Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c5=O)cc6,dyr,0 +Oc4ccc(Cc2nnc3ncc(c1ccccc1)cn23)cc4,dyr,0 +CN5CCN(c4cnc3cc(C(F)(F)F)cc(c2ccc1[nH]c(=O)[nH]c1c2)c3n4)CC5,dyr,0 +COc5cc4nccc(Oc3ccc2cc(NC(=O)Cc1ccccc1)ccc2c3)c4cc5OC,dyr,0 +Nc4cc(Oc3ccc(Nc1ncccc1C(=O)Nc2ccc(F)cc2F)cc3F)ccn4,dyr,0 +COc5cc4nccc(Oc3ccc2N(C(=O)N[C@H](C)c1ccccc1)CCOc2c3)c4cc5OC,dyr,0 +CN4CCN(c3cnc2cc(C(F)(F)F)cc(c1ccc(O)cc1)c2n3)CC4,dyr,0 +Fc5ccc(NC(=O)c1cnccc1Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c(F)c5,dyr,0 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+c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,dyr,0 +c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N,dyr,0 +C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,dyr,0 +c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N,dyr,0 +c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,dyr,0 +CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,dyr,0 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,dyr,0 +Cc3cnc(Nc2cccc1CCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,dyr,0 +Cc3cnc(Nc1cccc2OC(F)(F)Oc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,dyr,0 +C[C@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc(c(c4)F)F,dyr,0 +Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)NC4CCN(CC4)C(=O)c5ccccc5,dyr,0 +c1ccc(cc1)[C@@H](C(=O)N)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +CN(Cc1ccccc1)C(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)F)F,dyr,0 +CC(=O)N1CCC(CC1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)N)CC3,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)C(F)(F)F,dyr,0 +C[C@@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cccc(c4)F,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)Cl,dyr,0 +c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)F,dyr,0 +COc1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,dyr,0 +c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c([nH]c(n4)N)O,dyr,0 +c1ccc(c(c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl)F,dyr,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cc(cc(c4)Cl)Cl,dyr,0 +Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,dyr,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,dyr,0 +Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,dyr,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,dyr,0 +Clc4cccc(c1cn[nH]c1c3c[nH]c(C(=O)NCc2ccccc2)c3)c4,dyr,0 +c1ccc(cc1)CONC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,dyr,0 +Cc3cnc(Nc1cccc2OCCOc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@@H](CO)c3ccccc3)Nc4ccccc4,dyr,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,dyr,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,dyr,0 +c1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)c4ccc(cc4)C(F)(F)F,dyr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,dyr,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cc(c3ccccc3)ccc45,dyr,0 +C6CCN([C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5)C6,dyr,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1ccc(C(F)(F)F)cc1F)c2)c3c4)cc5,dyr,0 +Fc4ccc(Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)cc4,dyr,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(/C=C/c3ccccc3)c45,dyr,0 +Cc4ccc3c(=N\O)\c(=O)n(Cc2cc(F)cc1COCOc12)c3c4,dyr,0 +Clc5ccc(C(=O)NCc4ccc(S(=O)(=O)N3CCC(n1nnc2ccccc12)CC3)s4)cc5,dyr,0 +C[C@H](Nc4nccc(c2cc(C1CCN(C(=O)C(C)=O)CC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,dyr,0 +OCC(=O)N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5,dyr,0 +O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4cccnc4,dyr,0 +N#Cc6cc(N1CCOCC1)cc(c5ccnc(Nc4ccc(n3cnc(c2ccccn2)n3)cc4)n5)c6,dyr,0 +CN6CCN(c5ncn(c4ccc(Nc3nccc(c2cc(F)cc(N1CCOCC1)c2)n3)cc4)n5)CC6,dyr,0 +NC(=O)N(c2ccc(C(N)=O)c(c1ccc(F)cc1F)n2)c3c(F)cccc3F,dyr,0 +OCC(=O)N5CCN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@@H]5Cc6ccccc6,dyr,0 +CC5CCN(C(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)CC4)CC5,dyr,0 +Fc6cc(N1CCOCC1)cc(c5ccnc(Nc4ccc(n3cnc(N2CCOCC2)n3)cc4)n5)c6,dyr,0 +Cc5ncn(c4ccc(Nc3nccc(c2cc(C#N)cc(N1CCOCC1)c2)n3)cc4)n5,dyr,0 +Cn5nnc(c4ccc(Nc3nccc(c2cc(C#N)cc(N1CCOCC1)c2)n3)cc4)n5,dyr,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,dyr,0 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc5nc(Nc3cccc(F)c3C(N)=O)c4cc[nH]c4n5,dyr,0 +C6CN(c5cccc(c4ccnc(Nc3ccc(n2cnc(c1cccnc1)n2)cc3)n4)c5)CCO6,dyr,0 +O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4ccco4,dyr,0 +Oc3nc(O)c(C(=O)Nc1ccccc1)c(Nc2ccccc2)n3,dyr,0 +CCCNc5nccc(c4c(c1ccc(F)cc1)nc3CC[C@@H](Cc2ccc(OC)cc2)n34)n5,dyr,0 +Fc4ccc(Nc3cc(c2ccnc(NC(=O)C1CCOCC1)c2)ccn3)cc4,dyr,0 +C5CN(c4cccc(c3ccnc(Nc2ccc(n1ccnn1)cc2)n3)c4)CCO5,dyr,0 +COC(=O)c3c(c1ccccc1)c2cc(Br)ccc2c(=O)n3Cc4ccc(S(C)(=O)=O)cc4,dyr,0 +CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,dyr,0 +CCNC(=O)N5CCC(Nc4nccc(c2c(c1ccccc1)[nH]c3ccccc23)n4)CC5,dyr,0 +C5CCC(Nc4nccc(c2c(CN1CCCCC1)onc2c3ccccc3)n4)CC5,dyr,0 +CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,dyr,0 +COc3cc(Cn1c(=O)/c(=N\O)c2cc(F)ccc12)cc(OC)c3,dyr,0 +CN(C)c3c(c2ccnc(NC1CCC(O)CC1)n2)cnn3Cc4ccccc4,dyr,0 +CC(=O)N1CCCCC1C(=O)Nc4cc(c3ccnc(Nc2ccccc2)c3)ccn4,dyr,0 +Fc6ccc(c3nc2CC[C@@H](Cn1ccnc1)n2c3c5ccnc(NC4CCC4)n5)cc6,dyr,0 +NC(=O)c4cccc(c2[nH]nc3cc(Nc1ccccc1Cl)ccc23)c4,dyr,0 +Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NCCCN2CCOCC2)c3)[nH]nc4c5,dyr,0 +N#C/C(c3ccnc(NCCn1ccc2ccccc12)n3)=c5/[nH]c4ccccc4s5,dyr,0 +CNC(=O)CN4CCC[C@@H](Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,dyr,0 +O=C(Nc4ccc3[nH]nc(c2cc1ccccc1s2)c3c4)C5CCOC5,dyr,0 +Cn3n1C(=O)NCCc1c4c(=O)c2cc(Cl)ccc2n(=O)c34,dyr,0 +CC(=O)N4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)CC4,dyr,0 +CCCn3c(C1CCNCC1)nc(c2ccc(Cl)c(Cl)c2)c3c5ccnc(NC4CCCCC4)n5,dyr,0 +CCCn3c(C1CCN(C)CC1)nc(c2ccc(Cl)c(Cl)c2)c3c5ccnc(NC4CC4)n5,dyr,0 +Fc1ccc(Br)cc1c5nc(Nc2ccncc2C(=O)NCCCN3CCCC3=O)c4nccnc4n5,dyr,0 +CS(=O)(=O)c3ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c1ccccc1)n2)cc3,dyr,0 +Cc4cnc(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)cn4,dyr,0 +Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NC2CCNCC2)c3)[nH]nc4c5,dyr,0 +Nc6ccn5c(c3ccnc(N[C@H]1CCCc2ccccc12)c3)c(c4ccccc4)nc5n6,dyr,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,dyr,0 +Fc6ccc(c4cc(C1CC2CCC(C1)N2)cc5n(c3c(Cl)cccc3Cl)c(=O)ccc45)c(Cl)c6,dyr,0 +Fc6ccc(c2ncn(C1CCNCC1)c2c5ccnc(Oc4ccc(c3ccccc3)cc4)n5)cc6,dyr,0 +Cc3ccc(NC(=O)c1nc(C(F)(F)F)[nH]c1c2ccc(F)c(F)c2)cc3Nc5ccc4ncn(C)c(=O)c4c5,dyr,0 +C6CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@H](Cc5ccccc5)N6,dyr,0 +Nc1cc(F)ccc1Nc4ccc3C(=O)c2ccccc2COc3c4,dyr,0 +Fc6ccc(Sc3nc2CNC(=O)N(c1c(Cl)cccc1Cl)c2cc3N4CC5CCC4C5)c(F)c6,dyr,0 +C[C@H](Nc4cc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,dyr,0 +OC5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(Nc3ccccc3)n4)CC5,dyr,0 +Cc5nnc(c4ccc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c4)o5,dyr,0 +COc5ccc(CCOc3ccc(NC(=O)Nc1cc(C(C)(C)C)nn1c2ccc(C)cc2)c4ccccc34)cc5OC,dyr,0 +C[C@H](Nc4nccc(c2c(c1ccc(F)cc1)ncn2Cc3cccc(C(N)=O)c3)n4)c5ccccc5,dyr,0 +CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCCc3ccccc23)c4)[nH]5,dyr,0 +Nc5nc4ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc4n5S(=O)(=O)C6CCCC6,dyr,0 +Fc5ccc(c1ncoc1c4ccc3nnc(Cc2ccccc2)n3c4)cc5,dyr,0 +C[C@H](Nc4nccc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,dyr,0 +C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,dyr,0 +COc4c(NC(=O)C(=O)c2ccc(c1cccnc1)c3ccccc23)cc(C(C)(C)C)cc4C#N,dyr,0 +C[C@H](Nc4nccc(n2cc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,dyr,0 +COc4c(NC(=O)C(=O)c2ccc(c1ccnc(C)c1)c3ccccc23)cc(C(C)(C)C)cc4C#N,dyr,0 +C[C@H](Nc4cc(c2c(c1ccccc1)nc3nc(N)ccn23)ccn4)c5ccccc5,dyr,0 +Cc2cc(OCc1ccc(F)cc1F)c(Br)c(=O)n2Cc3ccc(C(N)=O)cc3,dyr,0 +N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccc(F)cc5,dyr,0 +Nc3c(C(=O)c2cccc(c1cccnc1)c2)cnn3c4ccc(F)cc4F,dyr,0 +COc2ccc(CCCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,dyr,0 +Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)Cc3ccccc3)c4)c5,dyr,0 +CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(Nc3ccccc3)n4)[nH]5)OC6,dyr,0 +C[C@H](Nc4nccc(c2[nH]c(Cc1cccc(C(N)=O)c1)nc2c3ccc(F)cc3)n4)c5ccccc5,dyr,0 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+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,fgfr1,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,fgfr1,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,fgfr1,0 +CN5CCN(c4cc(Nc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,fgfr1,0 +Cc3nc(C)c(c2ccc1[nH]nc(N)c1c2)s3,fgfr1,0 +C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,fgfr1,0 +C[C@H](Nc4cc(N1CCN(C)CC1)nc(n2cnc3ccncc23)n4)c5ccccc5,fgfr1,0 +COc5ccc(c4cc(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)n4)cc5OC,fgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,fgfr1,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,fgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,fgfr1,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,fgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,fgfr1,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,fgfr1,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,fgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,fgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2,fgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,fgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,fgfr1,0 +FC(F)(F)c1ccc3c(c1)[nH]c2ccccc23,fgfr1,0 +CC(C)(C)c1ccc3c(c1)[nH]c2ccccc23,fgfr1,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,fgfr1,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,fgfr1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,fgfr1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,fgfr1,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,fgfr1,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,fgfr1,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,fgfr1,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,fgfr1,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,fgfr1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,fgfr1,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,fgfr1,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,fgfr1,0 +CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,fgfr1,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,fgfr1,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,fgfr1,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,fgfr1,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,fgfr1,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,fgfr1,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,fgfr1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,fgfr1,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,fgfr1,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,fgfr1,0 +CC(C)(C)c3ccc2[nH]c1ccccc1c2c3,fgfr1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,fgfr1,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,fgfr1,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,fgfr1,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,fgfr1,0 +CC(C)(C)c2cccc(c1ccncc1)c2,fgfr1,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3c[nH]cn3)c4ccccc4,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCN3CC4CC3C=C4)c5ccccc5,fgfr1,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,fgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,fgfr1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,fgfr1,0 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,fgfr1,0 +COc4cccc(NC(=O)Nc3ccc(c1cccc2onc(N)c12)cc3)c4,fgfr1,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,fgfr1,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,fgfr1,0 +Nc3n[nH]c4cccc(c2ccc(NC(=O)Nc1ccsc1)cc2)c34,fgfr1,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,fgfr1,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2snc(N)c12)cc3)c4,fgfr1,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,fgfr1,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,fgfr1,0 +Nc3n[nH]c4cccc(c2ccc(NC(=O)NC1CCCC1)cc2)c34,fgfr1,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,fgfr1,0 +Nc3n[nH]c4cccc(c2ccc(NC(=O)C1CCCCC1)cc2)c34,fgfr1,0 +CC(C)Oc3nncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,fgfr1,0 +CC(C)Oc3cncc4cc(c2cc(C(=O)NC1CC1)ccc2C)ccc34,fgfr1,0 +Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccc(NC(=O)CCN)cc2)nc34,fgfr1,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1nsc2ncnc(N)c12)cc3)c4,fgfr1,0 +CCNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,fgfr1,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,fgfr1,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,fgfr1,0 +CN7CCN(Cc6ccc5c(Cc4c(c3ccc(CN(C1CC1)C(=O)Nc2cccc(C)c2)s3)n[nH]c45)c6)CC7,fgfr1,0 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+Cn1cncc1C(OCc2ccc(C#N)cn2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc3ccccc3c4ccccc4,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2)c4ccc(C#N)c(c3ccccc3C(F)(F)F)c4,fnta,1 +CCOC(=O)CN2C(=O)N(CCCc1cncn1C)C(=O)C2(C)c3cccc4ccccc34,fnta,1 +CSc5ccc(CN2C(=O)N(CCCn1ccnc1)C(=O)C2(C)c3cccc4ccccc34)cc5C#N,fnta,1 +Cn1cncc1C(OCc4c(c3ccc2OCOc2c3)cc(C#N)c(=O)n4C)c5ccc(C#N)cc5,fnta,1 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)Nc2ccccc2)CC3)cc4)c5ccccc5,fnta,1 +Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(C#N)cc3)S(=O)(=O)c4cn(C)cn4,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2C#CC3(O)CCCCC3)c4ccc(C#N)cc4,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2C#Cc3ccc(N(=O)=O)cc3)c4ccc(C#N)cc4,fnta,1 +CSCC[C@H](NC(=O)CN2C(=O)N(Cc1c[nH]cn1)C(=O)C2(C)c3cccc4ccccc34)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cnccn1)cc2c3ccccc3C)C(O)=O,fnta,1 +O=S(=O)(N3Cc1cc(C#N)ccc1N(Cc2c[nH]cn2)C[C@H]3Cc4ccccc4)c5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c4ccc(NCc1cncn1Cc3ccc(c2ccccc2)cc3)cc4c5ccccc5)C(O)=O,fnta,1 +O=C(N3CCN(Cc1c[nH]cn1)c2ccccc2C3)c4ccccc4NCc5ccccc5,fnta,1 +CCC4(c3cccc(Oc2cc(Cc1c[nH]cn1)ccc2C#N)c3)CCCCN(C)C4=O,fnta,1 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NCC2CCCCC2)CC3)cc4)c5ccccc5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(COCc2ccc(c1ccccn1)o2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cn1cncc1C(O)(C#Cc2ccc(C#N)cc2)c5ccc(C#N)c(c3cccc4cccnc34)c5,fnta,1 +CSCC[C@H](NC(=O)c2ccc(NC(=O)c1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c3ccc(/C=C/c2ccc(Oc1ccccc1)nc2)cc3c4ccccc4C)C(O)=O,fnta,1 +Brc5ccc4N(Cc1c[nH]cn1)CCN(C(=O)c2cccc3ccccc23)Cc4c5,fnta,1 +Clc5cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)cc3c4cccc(Cl)c4)c5,fnta,1 +COC(=O)c5cccc(c3ccc(NCc1cncn1Cc2ccc(N(=O)=O)cc2)cc3c4ccccc4)c5,fnta,1 +Cn1cncc1CN4CC(N(Cc2ccsc2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(CCC1CCCCC1)Cc2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c2ccc(NC(=O)Cc1cncn1C)cc2c3ccccc3C)C(O)=O,fnta,1 +Cc1ccccc1c4cc(N(Cc2cccc(C#N)c2)Cc3cncn3C)ccc4C#N,fnta,1 +N#Cc5ccc(Cn1cncc1COCc2ccc(C#N)cc2c4cccc3OCOc34)cc5,fnta,1 +FC(F)(F)Oc1ccccc1COC(=O)N4CCN(Cc2cncn2Cc3ccc(C#N)cc3)CC4,fnta,1 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(COCc2cncn2Cc3ccc(C#N)cc3)ccc45,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc4ccccc34)c5ccc(C#N)nc5,fnta,1 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3cccnc3)Cc5cc(C#N)ccc45,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc4ccccc34)c5ccc(C#N)cc5,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2)c5ccc(C#N)c(c3cccc4cccnc34)c5,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc(OC(F)(F)F)c3)c4ccc(C#N)nc4,fnta,1 +CSCC[C@H](NC(=O)CN2C(=O)N(CCCc1c[nH]cn1)C(=O)C2(C)c3cccc4ccccc34)C(O)=O,fnta,1 +CC(C)(C)[C@H](NC(=O)CCc1c[nH]cn1)C(=O)N3Cc2ccccc2C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O,fnta,1 +N#Cc5ccc(COCc1cncn1Cc2ccc(C#N)nc2)c(c4ccc3OCOc3c4)c5,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CNC(CC1CCCCC1)CC2CCCCC2)cc3c4ccccc4C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)C4=C(c1ccccc1C)CN(C(=O)CN(Cc2ccccc2)Cc3cncs3)CC4)C(O)=O,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(c3ccccc3)c4,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2C#CCCc3ccccc3)c4ccc(C#N)cc4,fnta,1 +CSCC[C@H](NC(=O)CN2C(=O)N(CCc1c[nH]cn1)C(=O)C2(C)c3cccc4ccccc34)C(O)=O,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2/C=C/c3ccc(N(=O)=O)cc3)c4ccc(C#N)cc4,fnta,1 +Cn1cncc1CN4CC(N(CC2CCCCC2)S(=O)(=O)c3ccccc3)Cc5cc(C#N)ccc45,fnta,1 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)Nc5cccnc5,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cn2)c4ccc(C#N)c(c3ccccc3C(F)(F)F)c4,fnta,1 +CCOc5cccc(n3c(=O)n(C)c4ccc(C(O)(c1ccc(C#N)cc1)c2cncn2C)cc34)c5,fnta,1 +Clc5ccc(C(=O)N4CCN(c3ccc(N(Cc1c[nH]cn1)S(=O)(=O)c2ccccc2)cc3)CC4)s5,fnta,1 +CS(=O)(=O)N5CCC([C@@H]3c1ccc(Cl)cc1C(N2CCNCC2)=Cc4cccnc34)CC5,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc3cccc4ccccc34,fnta,1 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC4N(Cc1cncn1Cc2ccc(C#N)cc2)C(=O)N(Cc3ccccc3)C4=O,fnta,1 +O=C(Cc2c(c1ccccc1)[nH]c3ccccc23)N(Cc4ccncc4)C5CCC5,fnta,1 +CSCC[C@H](NC(=O)c3cc(Cc1ccccc1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +Cc1ccccc1c4cc(C(OCc2cnc(Cl)c(Cl)c2)c3cncn3C)ccc4C#N,fnta,1 +CCOC(=O)CN2C(=O)N(CCCn1ccnc1)C(=O)C2(C)c3cccc4ccccc34,fnta,1 +Cn1cncc1CN4CC(N(Cc2ccccn2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)c2cnccn2)cc3c4ccccc4C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)c2cncnc2)cc3c4ccccc4C)C(O)=O,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(Cc3ccccc3)c4,fnta,1 +O=C(Cc2c(c1ccccc1)[nH]c3ccccc23)N(Cc4ccncc4)C5CC5,fnta,1 +Cn1cncc1C(NC(=O)c2cn(C)c(=O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +C/C(CC/C=C(\C)COC(=O)c2cccc(C(=O)c1ccccc1)c2)=C\COP(O)(=O)OP(O)(O)=O,fnta,1 +CC(C)N(Cc1ccncc1)C(=O)Cc3c(c2ccccc2C)n(C)c4ccccc34,fnta,1 +CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@](C)(C[C@@H](CC(O)=O)C(O)=O)C(=O)C[C@@H]3C,fnta,1 +CN(C)CCCC/N=C(/NC#N)N4CCC(=C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4,fnta,1 +CN(Cc1ccc(C#N)cc1)[C@H](Cc2cncn2C)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,1 +N#Cc5ccc(Cn1cncc1COCc2ccc(C#N)cc2c4ccc3OCOc3c4)nc5,fnta,1 +Cc1ccccc1c4cc(N(Cc2ccccc2)Cc3c[nH]cn3)ccc4C#N,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)nc2c4ccc3ccccc3c4)c5ccc(C#N)cc5,fnta,1 +Oc4ccc([C@@H]2[C@@H](N(=O)=O)C(c1ccccc1Br)C=CN2Cc3cccnc3)cc4O,fnta,1 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+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3c[nH]cn3)c4ccccc4,hivint,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,hivint,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,hivint,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,hivint,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,hivint,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCOCC4,hivint,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,hivint,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,hivint,0 +CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,hivint,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,hivint,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN)c3ccccc3,hivint,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,hivint,0 +CN3C(C)=C(C(=O)c1ccccc1)[C@@H](c2cccc(O)c2)NC3=S,hivint,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,hivint,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,hivint,0 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+CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cnn(C)c1)c2)o3)C4CCCCC4,hs90a,0 +ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,hs90a,0 +OC(=O)C2Cc1ccccc1CN2S(=O)(=O)CCc4ccc(c3ccc(Cl)cc3)cc4,hs90a,0 +ONC(=O)C(CCN2C(=O)c1ccccc1S2(=O)=O)COc4ccc(c3ccccc3)cc4,hs90a,0 +COc4ccc(S(=O)(=O)N3C[C@@H](NC(=O)[C@H](Cc1ccccc1)OCc2ccccc2)C[C@@H]3C(=O)NO)cc4,hs90a,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2ncc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,hs90a,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccc(C)o1)c2)o3)C4CCCCC4,hs90a,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cnc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,hs90a,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1nccc2ccccc12)cc3)[C@H]4C(=O)NO,hs90a,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc1ccc(F)cc1[nH]2)cc3)cc4)C(=O)NC(=O)NC5=O,hs90a,0 +CC(C)(C)OC(=O)N3CCC([C@@H](NS(=O)(=O)c2ccc(c1ccc(C(F)(F)F)cc1)o2)C(O)=O)CC3,hs90a,0 +CS(=O)(=O)c4ccc(Oc3cc(OC1CCOCC1)cc(C(=O)Nc2nccs2)c3)cc4,hxk4,1 +CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,hxk4,1 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCC4=O)cc5,hxk4,1 +Cn1ccnc1Sc3cc(C(=O)Nc2nccs2)c(N)cc3F,hxk4,1 +Cc3csc(NC(=O)c2cc(Sc1ncc[nH]1)ccc2N)n3,hxk4,1 +CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1 +CC(C)Oc3cc(OCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOC4=O)cc5,hxk4,1 +Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,hxk4,1 +Cc3csc(NC(=O)c2cc(Sc1nccn1C)ccc2N)n3,hxk4,1 +CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1 +Cc3csc(NC(=O)c2cc(Sc1nncn1C)ccc2N)n3,hxk4,1 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CCC(=O)N(C)C)cc4,hxk4,1 +COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cn4ccnc4)cc5,hxk4,1 +CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN(C)C(C)=O)cc4,hxk4,1 +CC(C)Oc3cc(O[C@@H](C)c1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1 +CCN(Cc3cc2[nH]c(c1ccccn1)nc2cc3Oc4ccc(S(=O)(=O)CC)cc4)C(C)=O,hxk4,1 +Cc4csc(NC(=O)c2cc(Sc1nncn1C)ccc2Sc3ccc(F)cc3)n4,hxk4,1 +CCSc2ccc(N)c(C(=O)Nc1nc(C)cs1)c2,hxk4,1 +C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,hxk4,0 +Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,hxk4,0 +Nc2ccc(c1nccs1)cc2NC(=O)c3ccccc3,hxk4,0 +Nc2ccc(c1cccs1)cc2NC(=O)c3cccnc3,hxk4,0 +ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,hxk4,0 +ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,hxk4,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,hxk4,0 +ONC(=O)\C=C\c3ccc(CNCCCCc1c[nH]c2ccccc12)cc3,hxk4,0 +CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,hxk4,0 +ONC(=O)CCCCCCNC(=O)c3cc2cc(OCc1ccccc1)ccc2[nH]3,hxk4,0 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,hxk4,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,hxk4,0 +CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,hxk4,0 +O=C(CCCCCCc3nnc(c2ccc(c1ccccc1)cc2)o3)c4ncco4,hxk4,0 +O=C(CCCCC/C=C/c2ccc(c1ccccc1)cc2)c3ncco3,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,hxk4,0 +O=C(CCCCCC(=O)c1ncco1)Nc3cccc(c2ccccc2)c3,hxk4,0 +ONC(=O)\C=C\c2ccc(CNC(=O)c1cccnc1)cc2,hxk4,0 +ONC(=O)c3cc(CCCCC(=O)Nc2cnc1ccccc1c2)on3,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(C1CCCCC1)nn2)c3,hxk4,0 +ONC(=O)\C=C\c2ccc(CNC(=O)c1ccccn1)cc2,hxk4,0 +CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,hxk4,0 +ONC(=O)CCCCCCc3nc(c2ccc(c1ccccc1)cc2)cs3,hxk4,0 +ONC(=O)c2ccc(CNC(=O)CCCc1ccccc1)cc2,hxk4,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,hxk4,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,hxk4,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,hxk4,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,hxk4,0 +ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,hxk4,0 +ONC(=O)\C=C\c2ccc(CNCCCc1ccccc1)cc2,hxk4,0 +ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,hxk4,0 +O=C(CCCCCCC(=O)c1ncco1)Nc3cccc(c2ccccc2)c3,hxk4,0 +ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,hxk4,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,hxk4,0 +CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,hxk4,0 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+Cc3noc(=O)c4ccc(NC(=O)C(O)(CC1CCCCC1)CC(C)(C)c2cc(F)ccc2O)cc34,jak2,0 +CC1(C)CCC[C@@]4(C)[C@@H]1Nc3cc2nc(O)cc(C(F)(F)F)c2cc34,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCOc3ccccc23)C(F)(F)F,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cc2ccc(C#N)c3ccccc23)C(F)(F)F,jak2,0 +Clc4cccc(C3CCN(c1[nH]c(=O)[nH]c(=O)c1Cc2ccccc2)CC3)c4,jak2,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CCC2)[C@H]3CCc4c5,jak2,0 +COc5cc(N3N=C1[C@H](CCc2cc(C(O)=O)ccc12)[C@@H]3C4CCCC4)ccc5C#N,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCC(=O)c3ccccc23)C(F)(F)F,jak2,0 +COc4c(O)ccc5o\c(=C/c1sccc1C(\C)=N\O)c3c2C(C)=CC(C)(C)Nc2ccc3c45,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cnc3ccccc23)C(F)(F)F,jak2,0 +C[C@]14CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@H](C(=O)CO)[C@@]2(C=O)C[C@H](O)[C@@H]34,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(CNc3ccc2C(=O)OCc2c3)Cc4ccccc4,jak2,0 +CC3=CC(C)(C)Nc4ccc2c(C(CC=C)Oc1cccc(OC(F)F)c12)c34,jak2,0 +Cc5cc(N3N=C1[C@H](CCc2cc(C(O)=O)ccc12)[C@@H]3C4CCCC4)ccc5C#N,jak2,0 +COc1ccccc1C4CCN(c2[nH]c(=O)[nH]c(=O)c2Cc3ccccc3)CC4,jak2,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CC=CC2)[C@H]3CCc4c5,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc23)C(F)(F)F,jak2,0 +C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(O)C(=O)CO,jak2,0 +CC(C)(C)c4ccc(CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc3ccc2C(=O)OCc2c3)cc4,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cc2c(C)ccc3ccccc23)C(F)(F)F,jak2,0 +COc1ccc(F)cc1c3ccc2NC(C)(C)C=C(C(C)OCC=C)c2c3,jak2,0 +CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3c(C)cc(C)cc3C,jak2,0 +COCOCc1cc(F)ccc1\C=c5/oc2ccc(O)c(OC)c2c4C=CC3NC(C)(C)C=C(C)C3c45,jak2,0 +CC(=O)[C@H]4CC[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@H]2CC[C@@]34C,jak2,0 +COc3cccc4OC(CC=C)c2c(ccc1NC(C)(C)C=C(C)c12)c34,jak2,0 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CCCO2)[C@H]3CCc4c5,jak2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2ccc(=O)c3cnccc23)C(F)(F)F,jak2,0 +Fc5ccc(NC(=O)c1cnccc1Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c(F)c5,jak2,0 +CN6CCN(c5ccc(c4cnc3ccn(S(=O)(=O)c1cccc2nonc12)c3c4)cn5)CC6,jak2,0 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+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,kpcb,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,kpcb,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,kpcb,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,kpcb,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,kpcb,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,kpcb,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,kpcb,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,kpcb,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,kpcb,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,kpcb,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,kpcb,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC(F)C3)c4ccccc4,kpcb,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,kpcb,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,kpcb,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,kpcb,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,kpcb,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,kpcb,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,kpcb,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,kpcb,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,kpcb,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(I)cc2C3,kpcb,0 +CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c3cccc(O)c3,kpcb,0 +CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,kpcb,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,kpcb,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,kpcb,0 +CNC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Br)cc2[C@H]3O4,kpcb,0 +CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,kpcb,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,kpcb,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,kpcb,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,kpcb,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,kpcb,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3c[nH]cn3)c4ccccc4,kpcb,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,kpcb,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,kpcb,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,kpcb,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,kpcb,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,kpcb,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,kpcb,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,kpcb,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,kpcb,0 +CC(C)(C)c5cc(NC(=O)c3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,kpcb,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,kpcb,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,kpcb,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,kpcb,0 +Cc5cccc(NC(=O)Nc4ccc(c2c(Cc1cccnc1)sc3ncnc(N)c23)cc4)c5,kpcb,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,kpcb,0 +COc4cc3ncnc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,kpcb,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,kpcb,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,kpcb,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,kpcb,0 +Cc5cccc(NC(=O)Nc4ccc(c2c(Cc1ccncc1)sc3ncnc(N)c23)cc4)c5,kpcb,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,kpcb,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,kpcb,0 +Cc3c1ccncc1c(C)c4c2cc(O)ccc2[nH]c34,kpcb,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,kpcb,0 +Nc4ncc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,kpcb,0 +Cc3ccn(c2ccc1c(NCC1(C)C)c2)c(=O)c3c5ccc4nc(N)ncc4c5,kpcb,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1=O)c3[nH]nc(N)c23)cc4)c5,kpcb,0 +CN7CCN(Cc6ccc5c(Cc4c(c3ccc(CN(C1CC1)C(=O)Nc2cccc(C)c2)s3)n[nH]c45)c6)CC7,kpcb,0 +CNc4nccc(CNc1ccccc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)n4,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4C(c5c3cccc5)(C)C)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5C)C)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5c6ccccc6)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5Cl)Cl)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5Cl)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C(F)(F)F)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5Cl)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5Cl)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4CCc5c3cccc5)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Cc5c3cccc5)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5OC)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4N(c5c3cccc5)C)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Sc5c3cccc5)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O)F,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3c(cccc3C)C)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4-c5c3cccc5)O,kpcb,0 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+CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C)O,kpcb,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3c(cccc3Cl)Cl)O,kpcb,0 +c1ccc(cc1)C2(CCN(CC2)CCCCn3cnc4c3nc(nc4O)Nc5ccccc5)C#N,kpcb,0 +c1cc(cc(c1)Nc2[nH]c(=O)c3c(n2)[nH]cn3)C(F)(F)F,kpcb,0 +c1cc(cc(c1)Nc2[nH]c(c-3ncnc3n2)O)C(C(F)(F)Cl)Cl,kpcb,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCCC4CCO,kpcb,0 +c1cc(cc(c1)Nc2[nH]c(c-3ncnc3n2)O)CC(F)(F)F,kpcb,0 +c1ccc(cc1)Sc2nc3c(c(n2)O)ncn3CCCCO,kpcb,0 +C=CCn1cnc2c1nc(nc2O)Nc3ccccc3,kpcb,0 +COCCn1cnc2c1nc(nc2O)Nc3ccccc3,kpcb,0 +c1cc(cc(c1)Cl)Nc2[nH]c(c-3ncnc3n2)O,kpcb,0 +c1cc(ccc1Nc2[nH]c(c-3ncnc3n2)O)Br,kpcb,0 +c1ccc(cc1)Nc2[nH]c(=O)c3c(n2)n(cn3)CCCCO,kpcb,0 +c1ccc(cc1)Oc2nc3c(c(n2)O)ncn3CCCCO,kpcb,0 +c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@H]([C@@H](C2)O)CO)/C=C/Br,kpcb,0 +COC(=O)[C@]3(O)Cn2c1ccccc1c7c2c5n(C[C@H]3O)c4ccccc4c5c6c(=O)[nH]c(=O)c67,kpcb,0 +Cc6cn(c5cc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)cc(C(F)(F)F)c5)cn6,kpcb,0 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+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,mk10,0 +COc5cc(c4cnc3cccc(c2ccc(CN1CCOCC1)c(F)c2)c3n4)cc(OC)c5OC,mk10,0 +CNS(=O)(=O)c4ccc(c2cccc3ncc(c1cc(OC)c(OC)c(OC)c1)nc23)cc4,mk10,0 +CONC(=O)c5cc4c(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)nc4n5C,mk10,0 +Clc5ccc4ncn(c3ncc2[nH]c(=O)n(C1CCOCC1)c2n3)c4c5,mk10,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6ccccc6,mk10,0 +CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,mk10,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCn3ccnc3)cc45)c6ccccc6,mk10,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,mk10,0 +COc4cc(Nc3nc2cccc(c1ccc(NS(C)(=O)=O)cc1)c2o3)cc(OC)c4OC,mk10,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCN3CCOCC3)cc45)c6ccccc6,mk10,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCOCC3)cc45)c6ccccc6,mk10,0 +Cc1nccn1Cc5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,mk10,0 +COc4cc(c3ccnc(Nc2ccc(N1CCOCC1)cc2)n3)ccc4O,mk10,0 +Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,mk10,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,mk10,0 +CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,mk10,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mk10,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mk10,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,mk10,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,mk10,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,mk10,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,mk10,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,mk10,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,mk10,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(I)cc2C3,mk10,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,mk10,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,mk10,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,mk10,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,mk10,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,mk10,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,mk10,0 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+OC(=O)c5ccc(CCN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0 +OCC(=O)NC4CCN(Cc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0 +O=C1CCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0 +ONC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O,mk10,0 +OC(=O)CCCN1CCCC[C@@H]1COc4ccc(Cc3ccc(c2ccsc2)cc3)cc4,mk10,0 +N#Cc3nccc4n(CCOc2ccc(Cc1ccccc1)cc2)cnc34,mk10,0 +N[C@@H](CCC(=O)Nc3ccc(Oc2ccc(c1ccoc1)cc2)cc3)C(N)=O,mk10,0 +C(Cn1cnc2cncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0 +C4CCN(CCOc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)C4,mk10,0 +C4CN[C@@H](COc3ccc(Cc2ccc(c1ccsc1)cc2)cc3)C4,mk10,0 +CN(Cc1ccc(C(O)=O)cc1)C5CCC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)CC5,mk10,0 +C(Cn2ccc1ncnc1c2)Oc4ccc(Cc3ccccc3)cc4,mk10,0 +CN(C[C@H]1CCCN1Cc2ccc(C(O)=O)cc2)CC(=O)Nc4ccc(Oc3ccccc3)cc4,mk10,0 +OC4CCN(CCc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0 +CN(CCCOc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)CCC(O)=O,mk10,0 +O=C(c2ccc(OC[C@@H]1CCCN1)cc2)c4ccc(c3ccsc3)cc4,mk10,0 +CN(CC1CCCCN1CC(=O)Nc3ccc(Oc2ccccc2)cc3)Cc4ccc(C(O)=O)cc4,mk10,0 +OC(=O)c5ccc(CN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0 +CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCCN(Cc3ccc(C(O)=O)cc3)CC4,mk10,0 +CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCN(Cc3ccc(C(O)=O)cc3)C4,mk10,0 +OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3nc2ccccc2s3)cc4)C5)cc6,mk10,0 +O=n4ccc3n(CCOc2ccc(Cc1ccccc1)cc2)cnc3c4,mk10,0 +CN(CCCN(C)Cc1ccc(C(O)=O)cc1)CC(=O)Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4,mk10,0 +C(Cn1cncc2ncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0 +C4CC[C@@H](COc3ccc(Oc2ccc(c1ccsc1)cc2)cc3)NC4,mk10,0 +C(Cn1cccc2ncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0 +O=n4ccc3ncn(CCOc2ccc(Cc1ccccc1)cc2)c3c4,mk10,0 +OC5(c1ccccc1)CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0 +C(Cn1cnc2ncncc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0 +OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(n2cccc2)cc3)cc4)C5)cc6,mk10,0 +O=C1OCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0 +C4CCN(C3CC(c2ccc(Cc1ccccc1)cc2)C3)C4,mk10,0 +NC(=O)C4CCN(CCOc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0 +OC(=O)c4ccc(CN3CCC(Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,mk10,0 +CN(CCCN(C)CC(=O)Nc2ccc(Oc1ccccc1)cc2)CCc3ccc(C(O)=O)cc3,mk10,0 +CN(Cc1ccc(C(O)=O)cc1)C4CCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,mk10,0 +Nc4nn(c3cccc(c2ccc1CC(=O)Nc1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0 +CC(=O)C3=CCn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,mk10,0 +Cn5ccc6ccc(c4cccc(n3cc(c2ccc1C(=O)NCCc1c2)c(N)n3)c4)cc56,mk10,0 +Nc5nccc(Nc4ccc3[nH]nc(c2ccc1ccccc1c2)c3c4)n5,mk10,0 +O=C(NC1CCCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0 +Nc4nn(c3cccc(c2ccc1cc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0 +O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0 +Nc4nn(c3cccc(c2ccc1nc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0 +O=C(NC1CCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0 +O=C4NCCc5[nH]c(c3ccnc(c2ccc1ccccc1c2)c3)cc45,mk10,0 +C[C@H]5CNc3c(sc4ccc2nc(c1ccncc1)ccc2c34)C(=O)N5,mk10,0 +Nc3nn(c2cccc(c1cccc(O)c1)c2)cc3c5ccc4C(=O)NCCc4c5,mk10,0 +O=C(NCCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0 +Nc5nccc(Nc4cc(c2ccc1ccccc1c2)c3[nH]ncc3c4)n5,mk10,0 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+CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,mmp13,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,mmp13,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,mmp13,0 +CC(C)(C)c4ccc3N[C@@H](c1ccc(Cl)s1)[C@@H]2CCCO[C@@H]2c3c4,mmp13,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,mmp13,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,mmp13,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,mmp13,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCN3CC4CC3C=C4)c5ccccc5,mmp13,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mmp13,0 +CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,mmp13,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,mmp13,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(I)cc2C3,mmp13,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mmp13,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,mmp13,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,mmp13,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,mmp13,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,mmp13,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,mmp13,0 +NCCN3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4,mmp13,0 +CC(C)(C)c3ccc2[nH]c1ccccc1c2c3,mmp13,0 +CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c3cccc(O)c3,mmp13,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,mmp13,0 +CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,mmp13,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,mmp13,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,mmp13,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,mmp13,0 +CNC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Br)cc2[C@H]3O4,mmp13,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,mmp13,0 +CC(C)(C)c4ccc3N[C@@H](c1cccs1)[C@@H]2CCCO[C@@H]2c3c4,mmp13,0 +Nc5ccc(C(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4)cc5,mmp13,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,mmp13,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,mmp13,0 +CN6CCN(Cc5ccc1c(Cc2c1n[nH]c2c4ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s4)c5)CC6,mmp13,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,mmp13,0 +CC(C)(C)c5cc(NC(=O)c3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,mmp13,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,mmp13,0 +CN6CCN(Cc5ccc4Cc3c(c2ccc(CNC(=O)Nc1cccc(C)c1)s2)n[nH]c3c4c5)CC6,mmp13,0 +CN7CCN(Cc6ccc5c(Cc4c(c3ccc(CN(C1CC1)C(=O)Nc2cccc(C)c2)s3)n[nH]c45)c6)CC7,mmp13,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,mmp13,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,mmp13,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,mmp13,0 +CN6CCN(Cc5ccc4Cc1c(n[nH]c1c3ccc(CN(C)C(=O)Nc2ccc(Br)cc2)s3)c4c5)CC6,mmp13,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,mmp13,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,mmp13,0 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+CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5c6ccccc6)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5OC)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4CCc5c3cccc5)O,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5Cl)O)F,mmp13,0 +c1cc(cc(c1)Nc2[nH]c(=O)c3c(n2)[nH]cn3)C(F)(F)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Cc5c3cccc5)O,mmp13,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCc5c4cccc5,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4-c5c3cccc5)O,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3c4ccccc4)O,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4S(=O)(=O)c5c3cccc5)O,mmp13,0 +c1cc(cc(c1)Nc2[nH]c(c-3ncnc3n2)O)CC(F)(F)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc3ccccc3C(F)(F)F)O,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4Oc5c3cccc5C(F)(F)F)O)F,mmp13,0 +c1ccc(cc1)Nc2nc3c(c(n2)O)ncn3CCCCN4CCCC5C4CCCC5,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](C)Oc3cc(c(cc3Cl)Cl)OC)O)F,mmp13,0 +c1cc(cc(c1)Nc2[nH]c(c-3ncnc3n2)O)C(C(F)(F)Cl)Cl,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4cccc(c4Oc5c3cccc5C)C)O)F,mmp13,0 +c1ccc(cc1)C2(CCN(CC2)CCCCn3cnc4c3nc(nc4O)Nc5ccccc5)C#N,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3c4ccccc4C(c5c3cccc5)(C)C)O)F,mmp13,0 +CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3c4ccccc4N(c5c3cccc5)C)O,mmp13,0 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+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,mp2k1,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,mp2k1,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,mp2k1,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,mp2k1,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mp2k1,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,mp2k1,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,mp2k1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,mp2k1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,mp2k1,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,mp2k1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,mp2k1,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,mp2k1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,mp2k1,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,mp2k1,0 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+O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc2ccc1ccccc1c2)c3nn4c5ccc(F)cc5)CC(O)=O,ppara,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,ppara,0 +CC(C)c4c(C(=O)NCc2cccc(c1ccccc1F)c2)nc(c3ccc(F)cc3)n4CC[C@@H](O)C[C@@H](O)CC(O)=O,ppara,0 +CCc4c(C(=O)NCc2ccc(c1ccccc1)cc2)c3CCCCCc3n4CC[C@@H](O)C[C@@H](O)CC(O)=O,ppara,0 +O[C@@H]4CC(CC2c1ccc(F)cc1c3cc(Cl)cc(Cl)c23)OC(=O)C4,ppara,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc2ccc(c1ccccc1)cc2)c3nn4c5ccc(F)cc5)CC(O)=O,ppara,0 +C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN)C(=O)NCC(=O)NCC(O)=O,ppara,0 +CCC(C)(C)C(=O)O[C@H]3C[C@@H](C)[C@@H](OC(=O)NCc1ccccc1)[C@@H]4CC[C@H](C)[C@H](CCC2C[C@@H](O)CC(=O)O2)C34,ppara,0 +CCC(C)(C)C(=O)O[C@H]3C[C@@H](C)[C@@H](OCCc1ccccc1)[C@@H]4CC[C@H](C)[C@H](CCC2C[C@@H](O)CC(=O)O2)C34,ppara,0 +O[C@H](C[C@H](O)\C=C\c4c3CCCC(Cc1cccc2ccccc12)c3nn4c5ccc(F)cc5)CC(O)=O,ppara,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)c2ccc(Cl)cc12)OC(=O)C3,ppara,0 +Cc3cc(C)c(/C=C/C1C[C@@H](O)CC(=O)O1)c(/C=C/c2ccc(Cl)cc2)c3,ppara,0 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+CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(O)=O)C12,ppara,0 +CCC(C)(C)C(=O)O[C@H]3CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CCC1C[C@@H](O)CC(=O)O1)C23,ppara,0 +CC(C)c3cc(c1ccccc1)nc(c2ccc(F)cc2)c3/C=C/C(O)C[C@@H](O)CC(O)=O,ppara,0 +CC(C)n2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)nc2C(=O)NCc3cccc(F)c3,ppara,0 +CC(C)c3nc(Nc1ccn(C)n1)nc(c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(O)=O,ppara,0 +Cc3cc(C)c(OCC(O)C[C@@H](O)CC(O)=O)c(C(C1CCCCC1)c2ccc(F)cc2)c3,ppara,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1Cc2ccccc2)OC(=O)C3,ppara,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1Oc2ccccc2)OC(=O)C3,ppara,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,ppara,0 +c1cc(ccc1CNC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl)S(=O)(=O)N,ppara,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,ppara,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Br,ppara,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,ppara,0 +c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,ppara,0 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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,ppara,0 +CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Cl,ppara,0 +CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3,ppara,0 +CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,ppara,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Br,ppara,0 +Cc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,ppara,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,ppara,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)I,ppara,0 +CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,ppara,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,ppara,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,ppara,0 +CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,ppara,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,ppara,0 +Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,ppara,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)OC,ppara,0 +CC(C)(C)NCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0 +COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl,ppara,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,ppara,0 +CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC,ppara,0 +OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,ppara,0 +OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3)nc4,ppara,0 +CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,ppara,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2cccc(S(C)(=O)=O)c2)c3)n4,ppara,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,ppara,0 +O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,ppara,0 +CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3C4CCCN4C(C)=O)cc5,ppara,0 +Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccc(S(C)(=O)=O)cc2)c3)n4,ppara,0 +Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,ppara,0 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+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,prgr,0 +CNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,prgr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,prgr,0 +Cc1cccc(c1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cnc(n3)Nc4ccccc4)C,prgr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,prgr,0 +CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,prgr,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4F,prgr,0 +c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,prgr,0 +Cc4ccc3c(=N\O)\c(=O)n(Cc2cc(F)cc1COCOc12)c3c4,prgr,0 +OC4CCC(Nc3nccc(c1c[nH]nc1C2CCCOC2)n3)CC4,prgr,0 +CN(C1CCCCC1)c4nccc(c2cnc3ccccn23)n4,prgr,0 +Oc3nc(O)c(C(=O)Nc1ccccc1)c(Nc2ccccc2)n3,prgr,0 +COc3cc(Cn1c(=O)/c(=N\O)c2cc(F)ccc12)cc(OC)c3,prgr,0 +Cn3n1C(=O)NCCc1c4c(=O)c2cc(Cl)ccc2n(=O)c34,prgr,0 +COc3cc2CCN=C(c1ccc(Cl)c(Cl)c1)c2cc3Cl,prgr,0 +NC2=CC=C1SN=C3C1C2C(=O)c4ccccc34,prgr,0 +Fc4ccc(c2ncn(CCCNC(=O)c1ccccc1)c2c3ccncc3)cc4,prgr,0 +O=c2c1ccccc1c4n[nH]c3cccc2c34,prgr,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1ccc(C(F)(F)F)cc1F)c2)c3c4)cc5,prgr,0 +OC4CCC(c1n[nH]cc1c3ccnc(NC2CCCC2)n3)CC4,prgr,0 +O=C3C1C=CC=C2NN=C(C12)c4ccccc34,prgr,0 +N(c2ccc(n1cncn1)cc2)c4nccc(c3ccccc3)n4,prgr,0 +C5CCC(Nc4nccc(c2c(CN1CCCCC1)onc2c3ccccc3)n4)CC5,prgr,0 +COC4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)CC4,prgr,0 +NC(=O)c4cccc(c2[nH]nc3cc(Nc1ccccc1Cl)ccc23)c4,prgr,0 +CC(C)c2onc(c1ccc(F)cc1)c2c3ccncc3,prgr,0 +Clc3nccc(C(\C#N)=c2/[nH]c1ccccc1s2)n3,prgr,0 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,prgr,0 +CNc3nccc(C(C#N)c2nc1ccccc1s2)n3,prgr,0 +CC(=O)N4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)CC4,prgr,0 +N#C/C(c3ccnc(NCCn1ccc2ccccc12)n3)=c5/[nH]c4ccccc4s5,prgr,0 +CNC(=O)CN4CCC[C@@H](Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,prgr,0 +N#C/C(c2ccnc(NCCc1cccnc1)n2)=c4/[nH]c3ccccc3s4,prgr,0 +O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4cccnc4,prgr,0 +CC(=O)N1CCCCC1C(=O)Nc4cc(c3ccnc(Nc2ccccc2)c3)ccn4,prgr,0 +CCOc2nc(C(=O)NCc1ccccc1S(N)(=O)=O)cc(N)c2C#N,prgr,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cc(c3ccccc3)ccc45,prgr,0 +Cn2c(=O)c(Oc1ccc(F)cc1F)cc3cnc(NC(CCO)CCO)nc23,prgr,0 +CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ncccn1)c2c3)cc4,prgr,0 +Clc5ccc(C(=O)NCc4ccc(S(=O)(=O)N3CCC(n1nnc2ccccc12)CC3)s4)cc5,prgr,0 +N#C/C(c2ccnc(NCc1ccccn1)n2)=c4/[nH]c3ccccc3s4,prgr,0 +Cc4cnc(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)cn4,prgr,0 +N#CC(c2ccnc(NCCc1c[nH]cn1)n2)c4nc3ccccc3s4,prgr,0 +CCCNc4nccc(c3c(c1ccc(F)cc1)nc2CC[C@@H](CO)n23)n4,prgr,0 +O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4ccco4,prgr,0 +N#C/C(c2ccnc(NCc1cccnc1)n2)=c4/[nH]c3ccccc3s4,prgr,0 +NC(=O)N(c2ccc(C(N)=O)c(c1ccc(F)cc1F)n2)c3c(F)cccc3F,prgr,0 +N#Cc6cc(N1CCOCC1)cc(c5ccnc(Nc4ccc(n3cnc(c2ccccn2)n3)cc4)n5)c6,prgr,0 +N#C/C(c2ccnc(NCc1ccncc1)n2)=c4/[nH]c3ccccc3s4,prgr,0 +CS(=O)(=O)Nc3ccc(c2ccnc(Nc1ccc(S(N)(=O)=O)cc1)n2)cc3,prgr,0 +CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ccc(Cl)cn1)c2c3)cc4,prgr,0 +C6CN(c5cccc(c4ccnc(Nc3ccc(n2cnc(c1cccnc1)n2)cc3)n4)c5)CCO6,prgr,0 +N#CC(c2ccnc(NCCc1cccnc1)n2)c4nc3ccccc3s4,prgr,0 +COc4ccc(CCNc3nccc(C(\C#N)=c2/[nH]c1ccccc1s2)n3)cc4,prgr,0 +Cn4cnc(CCNc3nccc(C(\C#N)=c2/[nH]c1ccccc1s2)n3)c4,prgr,0 +CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,prgr,0 +OC4Cc1c(cc(O)cc1c2ccccc2Cl)N(c3c(Cl)cccc3Cl)C4=O,prgr,0 +FC(F)(F)c4cccc(c1n[nH]cc1c2ccnc3ccccc23)c4,prgr,0 +Fc4ccc(Sc3ccc2nnc(c1ccc(F)cc1F)n2c3)c(F)c4,prgr,0 +CNc4cc2n(c1c(F)cccc1F)c(=O)ccc2c(c3ccc(F)cc3F)n4,prgr,0 +CC(C)c3nnc4ccc(c1c[nH]nc1c2cc(F)ccc2F)cn34,prgr,0 +CC[C@@H](C)Nc4nc3ccc(c1[nH]cnc1c2ccccc2F)cc3s4,prgr,0 +CC(C)Nc4cc(c2nc1ccccc1nc2c3ccc(F)cc3)ccn4,prgr,0 +Nc4nccc(c2[nH]c(C1CCNCC1)nc2c3cccc(C(F)(F)F)c3)n4,prgr,0 +Cc4cccc(c1[nH]ncc1c2ccnc3ccccc23)n4,prgr,0 +CCN(C(=O)c1cccc(C)c1)c3ccnc(N[C@@H](C)c2ccccc2)n3,prgr,0 +CC(C)c3nnc4ccc(c1cnoc1c2cc(F)ccc2F)cn34,prgr,0 +CC(C)Nc4nc3ccc(c1ocnc1c2ccccc2F)cc3s4,prgr,0 +CC(C)n3c(=O)n(C)c4cc(c1ocnc1c2ccc(F)cc2)ccc34,prgr,0 +CC(C)c3nnc4ccc(c1[nH]cnc1c2cc(F)ccc2F)cn34,prgr,0 +Fc4ccc(c2[nH]c(c1ccccc1)cc2c3ccncc3)cc4F,prgr,0 +Fc1cccc(F)c1CNC(=O)c3cc(C(=O)c2ccccc2F)c[nH]3,prgr,0 +Nc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4,prgr,0 +CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CC5,prgr,0 +CC(C)Nc4cc(c2nc1cccnc1nc2c3ccc(F)cc3)ccn4,prgr,0 +OC4CCC(Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3)CC4,prgr,0 +Fc4ccc(c2[nH]c(c1c(F)c(F)nc(F)c1F)nc2c3ccncc3)cc4,prgr,0 +CC(C)Nc4nc3ccc(c1ccnn1c2ccccc2F)cc3s4,prgr,0 +Nc4nccc(c2[nH]c(Cc1cccc(C#N)c1)nc2c3ccc(F)cc3)n4,prgr,0 +COc3ccc(N(C(=O)Nc1ccccc1Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc3,prgr,0 +CC(C)C3=NNC2C=CC(CCc1ccc(F)cc1F)=CN23,prgr,0 +Nc2c(C(=O)c1ccc(F)cc1F)ccn(=O)c2c4cccc3OCOc34,prgr,0 +Cc2ccc(C(=O)NC1CC1)cc2c4ccc3nc(N)[nH]c(=O)c3c4,prgr,0 +Oc3c(c1ccc(F)cc1)c(c2ccncc2)nn3c4ccc(Cl)cc4,prgr,0 +Fc4ccc(c2n(=O)ccc3n(c1c(Cl)cccc1Cl)c(=O)ccc23)c(F)c4,prgr,0 +CC(C)C3=NNC2C=CC(Cc1ccc(F)cc1F)=CN23,prgr,0 +Nc4nc(F)c(F)c(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)c4F,prgr,0 +CCNC(=O)Nc1ccccc1Nc3ccc(C(=O)c2ccccc2C)c(Cl)c3,prgr,0 +CC(C)n3nnc4ccc(c1ocnc1c2ccc(F)cc2)cc34,prgr,0 +CNc4nccc(c2c(c1ccc(F)cc1)ncn2C3CCC(O)CC3)n4,prgr,0 +CC(C)Cn2ncc3cc(Oc1ccc(F)cc1F)c(C(=O)NCCN(C)C)cc23,prgr,0 +CC[C@@H](C)Nc4nc3ccc(c1c(N)[nH]nc1c2ccccc2F)cc3s4,prgr,0 +CC4(c2nnc3ccc(Sc1ccc(F)cc1F)cn23)CC4,prgr,0 +Fc4ccc(c2[nH]c(C1CCCCC1)nc2c3ccncc3)cc4,prgr,0 +Nc1cc(F)ccc1Nc4ccc3C(=O)c2ccccc2COc3c4,prgr,0 +CCn3c(=O)n(CC)c4cc(c1c[nH]nc1c2cccc(C)c2)ccc34,prgr,0 +COC(=O)c4cc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c(c3ccccc3Cl)c4,prgr,0 +CC(C)Nc3cc(c1[nH]c(SCCO)nc1c2ccc(F)cc2)ccn3,prgr,0 +Fc4ccc(S(=O)(=O)Nc3ccc2N(c1c(Cl)cccc1Cl)C(=O)NCc2c3)cc4Cl,prgr,0 +CCN(C(=O)c2ccc1occc1c2)c4ccnc(N[C@@H](C)c3ccccc3)n4,prgr,0 +COc3cc(F)c(c2c(N)c(C(=O)c1ccc(F)cc1F)ccn2=O)c(F)c3,prgr,0 +Clc4ccc(c2[nH]c(c1ccccc1)nc2c3ccncc3)cc4Cl,prgr,0 +CC5(c3nnc4ccc(c1ocnc1c2ccc(F)cc2F)cn34)CCC5,prgr,0 +CCCCc2oc1ccccc1c2Cc5ccc4c(Br)c(OCn3cnnn3)ccc4c5,ptn1,1 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3oc2ccccc2c3Cc4ccccc4)cc5)cc6,ptn1,1 +CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c3cccc(OCc2cc(Cl)cc(Cl)c2)c3,ptn1,1 +CC5(C)CC[C@]4(CCCCCCCCCCC(O)=O)CC[C@]3(C)C(=CC[C@@H]2[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC[C@]23C)[C@@H]4C5,ptn1,1 +OC(=O)COc4c(Br)c(c3cccc(NC2CCN(C(=O)NCc1ccccc1)CC2)c3)sc4C(O)=O,ptn1,1 +CS(=O)(=O)N3CCC(Nc2cccc(c1sc(C(O)=O)c(OCC(O)=O)c1Br)c2)CC3,ptn1,1 +COc6ccc(Cc2sc1ccccc1c2c5ccc(c4ccc(OC(Cc3ccccc3)C(O)=O)cc4)cc5)cc6,ptn1,1 +OC(=O)COc4c(Br)c(c3cccc(NC2CCN(S(=O)(=O)c1ccccc1)CC2)c3)sc4C(O)=O,ptn1,1 +CCCCc2oc1ccccc1c2Cc4ccc3c(Br)c(O)ccc3c4,ptn1,1 +OC(=O)COc4c(Br)c(c3cccc(NCC2CCN(C(=O)Nc1ccccc1)CC2)c3)sc4C(O)=O,ptn1,1 +OC(=O)COc4c(Cl)c(c3cccc(NC2CCN(S(=O)(=O)Cc1ccccc1)CC2)c3)sc4C(O)=O,ptn1,1 +OC(=O)[C@H]3Cc2ccc(NC(=O)CCCC[C@@H]1CCSS1)cc2C(=O)O3,ptn1,1 +CC3(C)SCC(CCC(=O)Nc2ccc1C[C@H](C(O)=O)OCc1c2)S3,ptn1,1 +OC(=O)COc4c(Br)c(c3cccc(OCC2CCN(C(=O)Nc1ccccc1)CC2)c3)sc4C(O)=O,ptn1,1 +Cc5sc(Cc1ccccc1)c(c4ccc(c3ccc(OC(Cc2ccccc2)C(O)=O)cc3)cc4)c5C,ptn1,1 +Oc5ccc(c4ccc(c2c(C(=O)c1ccccc1)oc3ccccc23)cc4)cc5,ptn1,1 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+ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,pur2,0 +ONC(=O)c3ccc(CN1CC(=O)Nc2ccccc12)cc3,pur2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,pur2,0 +ON(CCCCCC(C(=O)Nc2cnc1ccccc1c2)C(=O)Nc4cnc3ccccc3c4)C=O,pur2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,pur2,0 +ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,pur2,0 +Nc2cccc(c1cc(C(=O)NCCCCCCC(=O)NO)no1)c2,pur2,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,pur2,0 +ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,pur2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,pur2,0 +ONC(=O)Cc3ccc(c2csc(NC(=O)Cc1ccccc1)n2)s3,pur2,0 +ONC(=O)\C=C\c3ccc(c2cc(CN1CCOCC1)on2)cc3,pur2,0 +ONC(=O)Cc3ccc(c2csc(NC(=O)COc1ccccc1)n2)s3,pur2,0 +Cc3c(c1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCN4CCOCC4,pur2,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,pur2,0 +ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,pur2,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,pur2,0 +ONC(=O)COc4ccc3C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)OCc2ccccc2)Cc3c4,pur2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,pur2,0 +Cc3c(c1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCc4ccccc4,pur2,0 +C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,pur2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCCc3ccccc3)c4,pur2,0 +COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,pur2,0 +ONC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c2ccccc2,pur2,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,pur2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,pur2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,pur2,0 +OCCN(CCc2cnc1ccccc1c2)Cc3ccc(/C=C/C(=O)NO)cc3,pur2,0 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,pur2,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,pur2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,pur2,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,pur2,0 +ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,pur2,0 +O=C(CCCCC/C=C/c2ccc(c1ccccc1)cc2)c3ncco3,pur2,0 +Oc4cc3ccc(C(=O)NCCCNC(=O)c2ccc1cc(O)c(O)cc1c2)cc3cc4O,pur2,0 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+CCc3nc(c1ccccc1)cc(c2ccc(F)cc2)c3CCC4C[C@@H](O)CC(=O)O4,pur2,0 +CC(C)c3c(C(=O)NCc1ccccc1)nc(c2ccc(F)c(F)c2)n3CC[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)c3nn(c1ccc(F)cc1)c(c2ccc(F)cc2)c3CC[C@H]4C[C@H](O)CC(=O)O4,pur2,0 +CC(C)c4nn(c2ccc1ccccc1n2)c(c3ccc(F)cc3)c4/C=C/C(O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)c3nc(Nc1ccon1)nc(c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)n4c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c5c2ccccc2n(Cc3ccccc3F)c(=O)c45,pur2,0 +O[C@H](C[C@H](O)\C=C\c3c2CCCC(CCCc1ccccc1)c2nn3c4ccc(F)cc4)CC(O)=O,pur2,0 +CC(C)n2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)nc2C(=O)NCc3cccc(F)c3,pur2,0 +CC(C)c3cc(c1ccc(F)cc1)cc(c2ccc(F)cc2)c3OCC(O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)c3nn(Cc1ccccc1)c(c2ccc(F)cc2)c3CC[C@H]4C[C@H](O)CC(=O)O4,pur2,0 +CC(C)c3nc(C1CCCCC1)cc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,pur2,0 +CC(C)c4c(C(=O)NCc2cccc(c1ccccc1F)c2)nc(c3ccc(F)cc3)n4CC[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +Cn1nnnc1C(/C=C/C2C[C@@H](O)CC(=O)O2)=C(c3ccc(F)cc3)c4ccc(F)cc4,pur2,0 +O[C@H](C[C@H](O)\C=C\C(C1N=NN=N1)=C(c2ccc(F)cc2)c3ccc(F)cc3)CC(O)=O,pur2,0 +CC(C)c4nn(c1cccc2ccccc12)c(c3ccc(F)cc3)c4CC[C@H]5C[C@H](O)CC(=O)O5,pur2,0 +CC(C)c4nn(c2nc1ccccc1s2)c(c3ccc(F)cc3)c4/C=C/C(O)C[C@@H](O)CC(O)=O,pur2,0 +CCn2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c(C)c2C(=O)Nc3ccccc3,pur2,0 +CC(C)c2c(OCC(O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)nc3ccccc23,pur2,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)N4CCCC(c3ccccc3)C4,pur2,0 +CC(C)c4nc(Nc2nsc(c1ccccc1)n2)nc(c3ccc(F)cc3)c4/C=C/[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)N3CCCC3c4ccccc4,pur2,0 +O[C@@H]3CC(CCc1c(Cl)cc(Cl)cc1OCc2ccc(F)cc2)OC(=O)C3,pur2,0 +CCC(C)(C)C(=O)O[C@H]2C[C@@H](C)C(=O)[C@@H]3CC[C@H](C)[C@H](CCC1C[C@@H](O)CC(=O)O1)C23,pur2,0 +CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)cn2C3CCCCC3,pur2,0 +CC(C)n4c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c5c2ccccc2n(c3cccc(F)c3)c(=O)c45,pur2,0 +CC(C)c2c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(c1ccc(F)cc1)nc2C(=O)NCc3ccccn3,pur2,0 +O[C@@H]5CC(\C=C\c3c(C1CCCCC1)nc(c2ccccc2)cc3c4ccc(F)cc4)OC(=O)C5,pur2,0 +CC(C)c3nc(C1CCCCC1)nc(c2ccc(F)cc2)c3/C=C/C4C[C@@H](O)CC(=O)O4,pur2,0 +Cc3cc(C)c(/C=C/C1C[C@@H](O)CC(=O)O1)c(/C=C/c2ccc(Cl)cc2)c3,pur2,0 +CC(C)c3c(C(=O)NCc1ccccc1)c2CCCCCc2n3CC[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +CC(C)c3nc(Nc1ccn(C)n1)nc(c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(O)=O,pur2,0 +OC(COc1c(Cl)cc(Cl)cc1C(CCOc2ccc(F)cc2)c3ccc(F)cc3)C[C@@H](O)CC(O)=O,pur2,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl,pur2,0 +c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,pur2,0 +Cc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,pur2,0 +c1cc(ccc1CNC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl)S(=O)(=O)N,pur2,0 +CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4,pur2,0 +c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,pur2,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Br,pur2,0 +CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,pur2,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,pur2,0 +c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,pur2,0 +CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,pur2,0 +CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,pur2,0 +Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,pur2,0 +CC(=O)c1ccc(cc1)NC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl,pur2,0 +Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,pur2,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,pur2,0 +CO[C@H]1C[C@H](C)Cc2c(OC)c(=O)cc(NC(=O)C(\C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(/C)=C/[C@H](C)[C@H]1O)c2=O,pur2,0 +C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)N,pur2,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O,pur2,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,pur2,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,pur2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,pur2,0 +C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,pur2,0 +C[C@H]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,pur2,0 +Cc1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,pur2,0 +Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N,pur2,0 +CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,pur2,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4,pur2,0 +C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,pur2,0 +CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,pur2,0 +CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,pur2,0 +CC(C)(C)NCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,pur2,0 +C[C@@H]1Cc2cc(ccc2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,pur2,0 +C[C@@H]3C[C@@H]1O[C@@H]1\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3,pur2,0 +C[C@@H]1Cc2cc(cc(c2O)Cl)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,pur2,0 +CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4,pur2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCO)N,pur2,0 +C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,pur2,0 +c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O,pur2,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,pur2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,pur2,0 +CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pur2,0 +C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,pur2,0 +OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,pur2,0 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+Nc2nn1cccnc1c2c5cc(N[C@@H]3CCc4ccccc34)ncn5,pur2,0 +C[C@H](Nc4cc(c1cnn(C)c1)nc(n2cnc3ccncc23)n4)c5ccccc5,pur2,0 +Fc5cccc6[C@H](n3c(=O)[nH]c4cnc(n1cnc2ccc(C#N)cc12)nc34)CCOc56,pur2,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,pur2,0 +C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,pur2,0 +C[C@@H](Nc3nccc(n1cnc2ccncc12)n3)c4ccccc4,pur2,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCOCC1)cc2)n3)cc4,pur2,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCN3CCOCC3)cc45)c6ccccc6,pur2,0 +Nc2nn1cccnc1c2c4cc(OCc3ccc(F)cc3)ncn4,pur2,0 +COc5ccc(c4cc(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)n4)cc5OC,pur2,0 +C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCn3ccnc3)cc45)c6ccccc6,pur2,0 +Nc2nn1cccnc1c2c4cc(NCc3cccnc3)ncn4,pur2,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCS(=O)(=O)CC1)cc2)n3)cc4,pur2,0 +C[C@H](Nc3nc(Nc1ncc(C#N)s1)cc(N2CCOCC2)n3)c4ccc(F)cn4,pur2,0 +NC(=O)Nc2sc(c1ccc(F)cc1)cc2C(N)=O,pur2,0 +C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,pur2,0 +O=C(NCc1ccco1)c5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,pur2,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(N1CCC(O)CC1)cc2)n3)cc4,pur2,0 +CN4CCN(c3ccc(Nc2nccc(c1ccc(C(=O)NCC#N)cc1)n2)cc3)CC4,pur2,0 +Nc2nn1cccnc1c2c4cc(NCc3ccccn3)ncn4,pur2,0 +COc5cc(Nc4nc3cccc(c2ccc1ncccc1c2)c3o4)cc(OC)c5OC,pur2,0 +C[C@H](Nc3nc(Nc1ncc(C)s1)cc(N2CCN(C)CC2)n3)c4ccc(F)cn4,pur2,0 +Nc2nc(Nc1ccc(S(N)(=O)=O)cc1)nn2C(=O)c3c(F)cccc3F,pur2,0 +CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,pur2,0 +C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,pur2,0 +CC(C)(C)NS(=O)(=O)c3ccc(c2ccc1[nH]nc(N)c1c2)c(Cl)c3,pur2,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCCCC1)cc2)n3)cc4,pur2,0 +C[C@H](Nc3ccnc(n1cnc2cnccc12)n3)c4ccccc4,pur2,0 +COc5cc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(F)c2)c3o4)cc(OC)c5OC,pur2,0 +COc3cc(Nc1ncc(C)s1)nc(N[C@@H](C)c2ncc(F)cn2)n3,pur2,0 +O=C(NCC#N)c4ccc(c3ccnc(Nc2ccc(N1CCSCC1)cc2)n3)cc4,pur2,0 +Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,pur2,0 +C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,pur2,0 +C[C@H](Nc3nc(Nc1ncc(C)s1)cc(N2CCOCC2)n3)c4ncc(F)cn4,pur2,0 +O=c\3[nH]c2ccc(c1cccnc1)cc2c/3=C/c4ccc[nH]4,pur2,0 +CONC(=O)c5cc4c(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)nc4n5C,pur2,0 +CN5CCCC(C(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4cccc(O)c4)C5,pur2,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,pur2,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,pur2,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,pur2,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,pur2,0 +Oc5cccc(C2N(C(=O)CC1CCNCC1)CCc3c2[nH]c4ccc(Cl)cc34)c5,pur2,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,pur2,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,pur2,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,pur2,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,pur2,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,pur2,0 +CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,pur2,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,pur2,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,pur2,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCCC4,pur2,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccc3)c4ccccc4,pur2,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,pur2,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCOCC4,pur2,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,pur2,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCC4,pur2,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,pur2,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,pur2,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,pur2,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,pur2,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,pur2,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,pur2,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,pur2,0 +CN(C)C(=O)N4CC(c1cccc(O)c1)c3ccc2CCOc2c3C4,pur2,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,pur2,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,pur2,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,pur2,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,pur2,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCC4,pur2,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,pur2,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,pur2,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,pur2,0 +FC(F)(F)c1ccc3c(c1)[nH]c2ccccc23,pur2,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,pur2,0 +CN(CCCC3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)Cc4cc(C)no4,pur2,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,pur2,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,pur2,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,pur2,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,pur2,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,pur2,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,pur2,0 +CC(=O)N4CCN(CCCC3(c1ccccc1)CN(c2cc(C)ccc2F)N=C3C(C)=O)CC4,pur2,0 +CN(C)C(=O)N2CC(c1cc(F)ccc1F)=C[C@@]2(CCCN)c3ccccc3,pur2,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC4CC3CO4)c5ccccc5,pur2,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,pur2,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNCC4)c5ccccc5,pur2,0 +Nc3ncnc4NCCC(c2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2)=Nc34,pur2,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,pur2,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,pur2,0 +COc4cc3ncnc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,pur2,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1C)cc2)c3cc4OC,pur2,0 +COc4cc3ncnc(Oc2ccc(NC(=O)NCCC1CCCCC1)cc2)c3cc4OC,pur2,0 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(OCCN1CCCC1)c3[nH]nc(N)c23)cc4)c5,pur2,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)NCCC1CCCCC1)cc2)c3cc4OC,pur2,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)Nc1ccc(F)cc1F)c(F)c2)c3cc4OC,pur2,0 +FC5(F)Oc4ccc(NC(=O)c1ccccc1NCc3ccnc(C(=O)NCCCN2CCOCC2)c3)cc4O5,pur2,0 +O=C(Nc2ccc(c1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,pur2,0 +COc4cc3ncnc(Oc2ccc(NC(\S)=N\CC1CCCCC1)cc2)c3cc4OC,pur2,0 +Nc4ncc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,pur2,0 +Fc5ccc(n4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,pur2,0 +COc4cccc(NC(=O)Nc3ccc(c1cccc2onc(N)c12)cc3)c4,pur2,0 +Cc4ccc(F)c(NC(=O)Nc3ccc(c1cccc2snc(N)c12)cc3)c4,pur2,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,pur2,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,pur2,0 +Cc5cccc(NC(=O)Nc4ccc(c2c(Cc1cccnc1)sc3ncnc(N)c23)cc4)c5,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)OCCC1CCCCC1)cc2)c3cc4OC,pur2,0 +CC(=O)Nc3ccc(NC(=O)c2cc(C(=O)Nc1cccc(C(F)(F)F)c1)ccc2C)cn3,pur2,0 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+Cc4nc(C)c(C3=NN(c1ccc(C#N)cc1)[C@@H](c2ccc(F)cc2)C3)s4,pur2,0 +CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl,pur2,0 +OC(=O)c6ccc5C4=NN(c2ccc(C#N)c(OCc1ccccc1)c2)[C@@H](C3CCCC3)[C@H]4CCc5c6,pur2,0 +Clc4cccc(C3CCN(c1[nH]c(=O)[nH]c(=O)c1Cc2ccccc2)CC3)c4,pur2,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccncc2C)c3c45,pur2,0 +COc1cc(C(O)=O)ccc1C4=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C3CCCC3)C4,pur2,0 +C[C@@](C1CC1)(c2ccc(F)cc2)c3c[nH]c4c(NS(C)(=O)=O)cccc34,pur2,0 +CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c4cccc3CCOc34,pur2,0 +COc4c(O)ccc5o\c(=C/c1cccc(C)c1F)c3c2C(C)=CC(C)(C)Nc2ccc3c45,pur2,0 +COC(=O)[C@@H]5CC1=CC(=O)CC[C@]1(C)[C@@]26O[C@@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]56,pur2,0 +C[C@@](C1CC1)(c2ccc(F)cc2F)c3c[nH]c4c(NS(C)(=O)=O)cccc34,pur2,0 +COc4cccc5OC(c1cccc(C(F)(F)F)c1)c3c(ccc2NC(C)(C)C=C(C)c23)c45,pur2,0 +COc1ccccc1C4CCN(c2[nH]c(=O)[nH]c(=O)c2Cc3ccccc3)CC4,pur2,0 +C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(O)C(=O)CO,pur2,0 +CC3=CC(C)(C)Nc4ccc2c(C(CC=C)Oc1cccc(OC(F)F)c12)c34,pur2,0 +COc3cccc4OC(CC=C)c2c(ccc1NC(C)(C)C=C(C)c12)c34,pur2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc3ccc2c(=O)onc(C)c2c3)C(F)(F)F,pur2,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1oc(=C2SCCCS2)c3c45,pur2,0 +COC(=O)C2=C(Cn1cnnn1)NC(C)=C(C#N)C2c3ccc(F)cc3Cl,pur2,0 +OC(=O)c4ccc(C3=NN(c1ccc(C#N)cc1)C(c2ccco2)C3)cc4,pur2,0 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2ccc(=O)c3cnccc23)C(F)(F)F,pur2,0 +COc4c(O)ccc5o\c(=C/c1sccc1C(\C)=N\O)c3c2C(C)=CC(C)(C)Nc2ccc3c45,pur2,0 +Cn1c(C#N)ccc1c4ccc3NC(=O)COC(C)(c2ccco2)c3c4,pur2,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2C)c3c45,pur2,0 +COc3cccc4OC(c1cccc(C)c1)c2cc(NS(C)(=O)=O)ccc2c34,pur2,0 +Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc3ccccc3,pur2,0 +CC(=O)C4CCC3C2CCC1=CC(=O)CCC1(C)C2CCC34C(=O)C=N#N,pur2,0 +Cn1c(C#N)ccc1c4ccc3NC(=O)COC(C)(c2ccsc2)c3c4,pur2,0 +OC(=O)c4ccc(C3=NN(c1ccc(C#N)cc1)C(c2cccs2)C3)cc4,pur2,0 +CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,pur2,0 +COCOCc1cc(F)ccc1\C=c5/oc2ccc(O)c(OC)c2c4C=CC3NC(C)(C)C=C(C)C3c45,pur2,0 +Fc5ccc(CC(=O)NC(=O)Nc4ccc(Oc2ccnc3[nH]cc(C(=O)NCc1cccnc1)c23)c(F)c4)cc5,pur2,0 +C6CC(n5cc(c4cnc3ccn(Cc1cccc2nonc12)c3c4)cn5)CCN6,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(C(=O)N3CCOCC3)sc45,pur2,0 +Fc5ccc(c4c[nH]cc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,pur2,0 +Cn5cc(c4cc3nccc(Oc2ccc(NC(=S)NC(=O)Cc1ccccc1)cc2F)c3s4)cn5,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3cncnc3)sc45,pur2,0 +Nc4ncc(c3cnn(C2CCN(C(=O)c1ccccc1)CC2)c3)cc4c6nc5ccccc5o6,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3cccnc3)sc45,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3ccoc3)sc45,pur2,0 +CC(=O)N5CCC(n4cc(c3cnc(N)c(c2nc1ccccc1o2)c3)cn4)CC5,pur2,0 +COc5cc4nccc(Oc3ccc2N(C(=O)N[C@H](C)c1ccccc1)CCOc2c3)c4cc5OC,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)c1ccccc1)nc2)c3cc4OC,pur2,0 +Cn6cnc(c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)c6,pur2,0 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+CN(C)[C@H]6CCN(C(=O)c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)C6,pur2,0 +OC5CCN(CC(=O)c3c[nH]c4nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C5,pur2,0 +Nc3nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c3C#Cc4ccccn4,pur2,0 +Cn5cnc(c4cc3nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccccc1)cc2F)c3s4)c5,pur2,0 +Nc3ncc(c2cnn(C1CCOCC1)c2)cc3c5nc4ccccc4o5,pur2,0 +Fc3cc(NC(=O)c2cccc(c1ccccc1)n2=O)ccc3Oc4ccnc5[nH]ccc45,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3ccccn3)sc45,pur2,0 +Nc4cc(Oc3ccc(Nc1nccnc1C(=O)Nc2ccc(F)cc2F)cc3F)ccn4,pur2,0 +Cc5c(C(=O)Nc4ccc(Oc2ccnc3cc(c1cn(C)cn1)sc23)c(F)c4)cnn5c6ccccc6,pur2,0 +Cn5cnc(c4cc3nccc(Oc2ccc(NC(=S)NC(=O)Cc1ccccc1)cc2F)c3s4)c5,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3cccs3)sc45,pur2,0 +CN5CCN(CCOc4cn3ncnc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c3c4C)CC5,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3ncccn3)sc45,pur2,0 +CN5CCN(Cc1c(N)nccc1Oc4ccc(NC(=O)c3cccn(c2ccc(F)cc2)c3=O)cc4F)CC5,pur2,0 +CN5CCN(CCOc4cn3ncnc(Oc2ccc(NC(=O)c1c(F)cccc1F)cc2F)c3c4C)CC5,pur2,0 +COc4cc3nccc(Oc2ccc(NC(=O)NC(=O)CN1CCCCC1)nc2)c3cc4OC,pur2,0 +Fc5ccc(CC(=O)NC(=O)Nc4ccc(Oc2ncnn3ccc(CNC1CCNCC1)c23)c(F)c4)cc5,pur2,0 +Fc2cc(NC(=S)NC(=O)Cc1ccccc1)ccc2Oc4ccnc5cc(c3nccs3)sc45,pur2,0 +Fc6ccc(c5cn(C1CC1)cc(C(=O)Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c5=O)cc6,pur2,0 +Cc1ccccc1NC(=O)c2cccnc2Nc5ccc(Oc3ccnc4[nH]ccc34)c(F)c5,pur2,0 +COc5cc4nccc(Oc3ccc(c2cnc(Nc1ccc(F)cc1)n(C)c2=O)cc3F)c4cc5OC,pur2,0 +OCc3c[nH]c4nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34,pur2,0 +COc5cc4nccc(Oc3ccc(c2ccc(Cc1ccccc1)nn2)cc3F)c4cc5OC,pur2,0 +c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,pur2,0 +c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,pur2,0 +c1ccc(cc1)CONC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@@H](CO)c3ccccc3)Nc4ccccc4,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,pur2,0 +Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,pur2,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,pur2,0 +Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,pur2,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,pur2,0 +Cc3cnc(Nc2cccc1CCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccccc4,pur2,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,pur2,0 +c1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)c4ccc(cc4)C(F)(F)F,pur2,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCCc4cccnc4,pur2,0 +C[C@@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,pur2,0 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+c1ccc2c(c1)nc(c(=O)n2CCN3CCOCC3)Nc4ccc(cc4)C(=O)NCc5cccs5,pygm,1 +c1ccc(c(c1)NC(=O)c2cc(ccn2)N(=O)=O)Oc3ccc(c(c3)C(=O)O)C(=O)O,pygm,1 +CN1c2ccccc2CCC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pygm,1 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,pygm,0 +ONC(=O)\C=C\c4ccc(CN(CCOC(=O)NCc1ccoc1)CCc2c[nH]c3ccccc23)cc4,pygm,0 +Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,pygm,0 +ONC(=O)\C=C\c4ccc3n(CCN1CCCC1)c(CCc2ccccc2)nc3c4,pygm,0 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,pygm,0 +ONC(=O)c4ccc(CN2[C@H](Cc1ccccc1)C(=O)Nc3ccccc23)cc4,pygm,0 +Nc2ccc(c1nccs1)cc2NC(=O)c3ccccc3,pygm,0 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,pygm,0 +ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,pygm,0 +ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,pygm,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,pygm,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,pygm,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,pygm,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCCCC3)c4,pygm,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,pygm,0 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+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,rock1,0 +C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0 +C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0 +C[C@H](Nc4nccc(c2cc(N1CCOCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0 +C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,rock1,0 +CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CC=CC[C@H]2C(O)=O)c3)n4,rock1,0 +COc3nc2[nH]cc(C(=O)C(=O)N1CCC(O)C1)c2cc3C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F,rock1,0 +Cc3ccc(C(=O)Nc2cccc(c1ccccn1)c2)cc3c5ccc(C(=O)Nc4cccc(C#N)c4)cc5,rock1,0 +CC(C)(C)N5CCC(c4cc2n(c1c(Cl)cccc1Cl)c(=O)ccc2c(c3ccc(F)cc3Cl)n4)CC5,rock1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,rock1,0 +Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc4cccc(Nc2ccnc3ccc(N(=O)=O)cc23)c4)cc5,rock1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4cc[nH]c(=O)c4c5,rock1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,rock1,0 +CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CCCC[C@H]2C(O)=O)c3)n4,rock1,0 +CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCc3ccccc3)n4)[nH]5)OC6,rock1,0 +C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,rock1,0 +C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,rock1,0 +Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)CCc34)c(F)c5,rock1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4ccncc4c5,rock1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4c(N)noc4c5,rock1,0 +Fc6ccc(c5cc(C2CCN(CC1CCC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,rock1,0 +CN5CCC(O)(c4cn(c2ccnc(NC1CCCC1)n2)c(c3cccc(C(F)(F)F)c3)n4)CC5,rock1,0 +CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2cccnc2)c3)n4,rock1,0 +NC(=O)N(c3nc(c1ccccc1F)nc4n(Cc2ccccc2)cnc34)c5c(F)cccc5F,rock1,0 +Cc4cc(C(=O)NCC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)no4,rock1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,rock1,0 +C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,rock1,0 +Fc6ccc(c5cc(C2CCN(C1CC1)CC2)cc4N(c3c(Cl)cccc3Cl)C(=O)NCc45)c(Cl)c6,rock1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,rock1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4c(N)noc4c5,rock1,0 +CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)CNC(=O)c2ccco2)c3)n4,rock1,0 +CCOC(=O)c3ccc(OC(=O)c2ccc1N(C(C)C)CCC(C)(C)c1c2)cc3,rxra,1 +CC4(C)CCC(C)(C)c3cc(C2(c1ccc(C(O)=O)cc1)SCCCS2)ccc34,rxra,1 +C\C(=C/c1nc(C(O)=O)c[nH]1)c2cc3c(cc2C)C(C)(C)CCC3(C)C,rxra,1 +CC(\C=C\CC3(c1cc(C(C)(C)C)cc2c1CCC2(C)C)CC3)=C/C(O)=O,rxra,1 +CCN2C(=O)CC(C)(C)c3cc(C)c(c1cc(/C=C/C(O)=O)ccc1OC(F)(F)F)cc23,rxra,1 +CC2=C(\C=C\c1ccccc1/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2,rxra,1 +C\C(=C/C(O)=O)c3cc2c(c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)cccc2s3,rxra,1 +CC(C)c2cc(C(C)C)c(OCC(F)(F)F)c(c1cnccc1/C=C/C(C)=C/C(O)=O)c2,rxra,1 +CC(/C=C/C1CC1(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)=C\C(O)=O,rxra,1 +CCOC(=O)c3ccc(OC(=O)c1cc2c(cc1C)N(C)CCC2(C)C)cc3,rxra,1 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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCCCC1)cc2)n3)cc4,rxra,0 +COC(=O)C4CCN(c3cc(c1c(N)nn2cccnc12)ncn3)C4,rxra,0 +CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,rxra,0 +Clc1ccc4c(c1)c2ccccc2c5[nH]c(c3c(C#N)cccc3C#N)nc45,rxra,0 +Nc2nn1cccnc1c2c5cc(N3CCCC3c4ccc(F)cc4)ncn5,rxra,0 +C[C@H](Nc3nc(Nc1ncc(C)s1)cc(N2CCN(C)CC2)n3)c4ccc(F)cn4,rxra,0 +Nc2nn1cccnc1c2c4cc(NCc3cccnc3)ncn4,rxra,0 +CN5CCN(c4cc(Oc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,rxra,0 +CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,rxra,0 +Clc5ccc4ncn(c3ncc2[nH]c(=O)n(C1CCOCC1)c2n3)c4c5,rxra,0 +CN5CCN(c4cc(Nc1ccccc1Cl)nc(n2cnc3ccncc23)n4)CC5,rxra,0 +O=c\3[nH]c2ccc(c1cccnc1)cc2c/3=C/c4ccc[nH]4,rxra,0 +Nc2nn1cccnc1c2c4cc(NCc3ccccn3)ncn4,rxra,0 +COc5cc(Nc4nc3cccc(c2ccc1ncccc1c2)c3o4)cc(OC)c5OC,rxra,0 +C5CN(c4ccc(Nc3nccc(c2ccc1[nH]ccc1c2)n3)cc4)CCO5,rxra,0 +C[C@@H](Nc3nccc(n1cnc2ccncc12)n3)c4ccccc4,rxra,0 +CCN(CC)CCCOc3ccc(Nc2nccc(c1ccc(C(=O)NCC#N)cc1)n2)cc3,rxra,0 +CCCN(CC(F)(F)F)C(=O)C4CCCN(c3cc(c1c(N)nn2cccnc12)ncn3)C4,rxra,0 +CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCOCC1)cc2)n3)cc4,rxra,0 +C[C@H](Nc3nc(Nc2cc(C1CC1)[nH]n2)cnc3C#N)c4ccc(F)cn4,rxra,0 +COC[C@H](C)Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4,rxra,0 +Cc3nc(C)c(c2ccc1[nH]nc(N)c1c2)s3,rxra,0 +COc4cc(Nc3nc2cccc(c1ccccn1)c2o3)cc(OC)c4OC,rxra,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,rxra,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,rxra,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,rxra,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,rxra,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCS(=O)(=O)CC3)c4ccccc4,rxra,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,rxra,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,rxra,0 +CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,rxra,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,rxra,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCN3CC4CC3C=C4)c5ccccc5,rxra,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,rxra,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,rxra,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,rxra,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,rxra,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,rxra,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,rxra,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,rxra,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC4CC3CO4)c5ccccc5,rxra,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,rxra,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,rxra,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,rxra,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCCC3)c4ccccc4,rxra,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,rxra,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CC(F)C3)c4ccccc4,rxra,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CN(c2cc(F)ccc2F)N=C3C(C)=O)CC4,rxra,0 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+CN3C(C)=C(C(=O)c1ccccc1)[C@H](c2cccc(O)c2)NC3=S,sahh,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,sahh,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,sahh,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(C)c(C)c2C3,sahh,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,sahh,0 +O=C(Nc2sc1CCCCc1c2C(=O)N3CCCCC3)c4cccs4,sahh,0 +NCCCC3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(=O)N4CCCCC4,sahh,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3C4CCCCC4,sahh,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2,sahh,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,sahh,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,sahh,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,sahh,0 +CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCCC3)c4ccccc4,sahh,0 +CCN(CC)C(=O)c3c(NC(=O)c1cccs1)sc2CCC(C)Cc23,sahh,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,sahh,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,sahh,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,sahh,0 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+FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,tgfr1,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,tgfr1,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,tgfr1,0 +NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45,tgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)C(F)(F)Oc1c2)cc3,tgfr1,0 +Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,tgfr1,0 +CN5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CCC5=O,tgfr1,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,tgfr1,0 +Oc5cccc(C2N(Cc1ccccc1)CCc3c2[nH]c4ccc(Cl)cc34)c5,tgfr1,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,tgfr1,0 +CCCC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,tgfr1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(F)cc2N3N=C4C(C)=O)CC5,tgfr1,0 +CNC[C@H]5CC[C@H]4[C@H](c1ccccc1)Nc3ccc(C2CC2)cc3[C@H]4O5,tgfr1,0 +CN(C)C(=O)N3CC(c1cccc(O)c1)c2ccc(I)cc2C3,tgfr1,0 +CN(C)CCS(=O)(=O)NC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Cl)cc2[C@H]3O4,tgfr1,0 +CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,tgfr1,0 +CSc4ccc(Nc2nc1cc(C(N)=O)ccc1n2Cc3ccccc3C(F)(F)F)cc4,tgfr1,0 +CC(C)(C)[C@H](O)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,tgfr1,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNC(=O)CC4)c5ccccc5,tgfr1,0 +CNC[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2c(F)cc(Br)cc2[C@H]3O4,tgfr1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,tgfr1,0 +O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,tgfr1,0 +FC(F)(F)c3ccc(c2ccc1NC(=O)CCc1c2)cc3,tgfr1,0 +CC(C)[C@H](N)C(=O)N2CC(c1cc(F)ccc1F)=C[C@H]2c3cccc(O)c3,tgfr1,0 +CC(C)c4ccc3N[C@@H](c1ccccc1)[C@@H]2CC[C@H](CNS(=O)(=O)CCCN(C)C)O[C@@H]2c3c4,tgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)OC(F)(F)c1c2)cc3,tgfr1,0 +NS(=O)(=O)Nc3ccc(c2ccc1OC(F)(F)Oc1c2)cc3,tgfr1,0 +Cc5ccc(C(=O)N(CCC(N)=O)C(C1CC1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4)cc5,tgfr1,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCNCC4)c5ccccc5,tgfr1,0 +Cc5ccc(C(=O)N(CCCN)C(C1CC1)c3nn2c(Cl)ccc2c(=O)n3Cc4ccccc4)cc5,tgfr1,0 +NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,tgfr1,0 +NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,tgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,tgfr1,0 +CC(=O)N5CCN(CCC[C@@]4(c1ccccc1)[C@@H]3COc2ccc(Cl)cc2N3N=C4C(C)=O)CC5,tgfr1,0 +NCCN3CCc1c([nH]c2ccc(Cl)cc12)C3c4cccc(O)c4,tgfr1,0 +NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,tgfr1,0 +CC(=O)C3=NN1[C@@H](COc2ccc(F)cc12)[C@@]3(CCCN4CCOCC4)c5ccccc5,tgfr1,0 +CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,tgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,tgfr1,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,tgfr1,0 +N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,tgfr1,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,tgfr1,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,tgfr1,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,tgfr1,0 +Cc3ccn(c2ccc(n1cccn1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,tgfr1,0 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+C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(O)C(=O)CO,tgfr1,0 +Cn1c(C#N)ccc1c4ccc3NC(=O)COC(C)(c2ccco2)c3c4,tgfr1,0 +CC(C)C2CC(c1ccc(C(O)=O)cc1)=NN2c3ccc(C#N)c(Cl)c3,tgfr1,0 +Fc6ccc(c5cn(c1ccc(Cl)c(F)c1)cc(C(=O)Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c5=O)cc6,tgfr1,0 +CC(=O)c6cccc(c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)c6,tgfr1,0 +Cc1ccccc1NC(=O)c2cccnc2Nc5ccc(Oc3ccnc4[nH]ccc34)c(F)c5,tgfr1,0 +Fc5ccc(NC(=O)c1cnccc1Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c(F)c5,tgfr1,0 +Fc5ccc(NC(=O)c1nccnc1Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c(F)c5,tgfr1,0 +Fc5ccc(NC(=O)c1cccnc1Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)nc5,tgfr1,0 +CN5CCN(c4cnc3cc(C(F)(F)F)cc(c2ccc1NC(=O)Cc1c2)c3n4)CC5,tgfr1,0 +Oc4cc3oc1cc(=O)c(O)cc1c(c2cccc(Cl)c2Cl)c3cc4O,tgfr1,0 +CN5CCN(c4cnc3cc(C(F)(F)F)cc(NCc1cccc2nonc12)c3n4)CC5,tgfr1,0 +CN5CCN(c4cnc3cc(C(F)(F)F)cc(NCc2ccc1nonc1c2)c3n4)CC5,tgfr1,0 +Fc6ccc(c5cn(C1CC1)cc(C(=O)Nc4ccc(Oc2ccnc3[nH]ccc23)c(F)c4)c5=O)cc6,tgfr1,0 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+Fc3cc(NC(=O)c2cccc(c1ccccc1)n2)ccc3Oc4ccnc5[nH]ccc45,tgfr1,0 +Fc3cc(NC(=O)c2cccn(c1ccccn1)c2=O)ccc3Oc4ccnc5[nH]ccc45,tgfr1,0 +Fc2cc(NC(=O)CC(=O)Nc1ccccc1)ccc2Oc3ccnc4ccsc34,tgfr1,0 +CSc4ncc(C(=O)Nc1ccc(F)cc1F)c(Nc3ccc(Oc2ccnc(N)c2)c(F)c3)n4,tgfr1,0 +N[C@@H]5CCN(Cc3ccn4ncnc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C[C@H]5O,tgfr1,0 +Fc5ccc(CC(=O)NC(=O)Nc4ccc(Oc2ccnc3[nH]c(c1cccnc1)cc23)c(F)c4)cc5,tgfr1,0 +Fc3cc(NC(=O)c2cccc(c1ccccc1)n2=O)ccc3Oc4ccnc5[nH]ccc45,tgfr1,0 +CN4CCN(c3cnc2cc(C(F)(F)F)cc(c1ccc(O)cc1)c2n3)CC4,tgfr1,0 +COc5cc4nccc(Oc3ccc2cc(NC(=O)Cc1ccccc1)ccc2c3)c4cc5OC,tgfr1,0 +CNC(=O)c4ccc(c3ccc2nnc(Cc1ccc(O)cc1)n2n3)cc4Cl,tgfr1,0 +Fc3cc(NC(=O)c2cccn(c1cccnc1)c2=O)ccc3Oc4ccnc5[nH]ccc45,tgfr1,0 +Cc5ccc(F)c(C(=O)Nc4ccc(Oc2ncnn3cc(OCCN1CCOCC1)c(C)c23)c(F)c4)c5,tgfr1,0 +Nc3ncc(c2cnn(C1CCOCC1)c2)cc3c5nc4ccccc4o5,tgfr1,0 +Fc5ccc(Cn4cccc(C(=O)Nc3ccc(Oc1ccnc2[nH]ccc12)c(F)c3)c4=O)cc5,tgfr1,0 +Cn6cnc(c5cc4nccc(Oc3ccc(NC(=O)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)c6,tgfr1,0 +Fc5ccc(CC(=O)NC(=O)Nc4ccc(Oc2ncnn3ccc(CN1CCNCC1)c23)c(F)c4)cc5,tgfr1,0 +N[C@H]5CCN(Cc3ccn4ncnc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C5,tgfr1,0 +OC5CCN(CC(=O)c3c[nH]c4nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C5,tgfr1,0 +Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)NC4CCN(CC4)C(=O)c5ccccc5,tgfr1,0 +c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N,tgfr1,0 +Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,tgfr1,0 +c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N,tgfr1,0 +CNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,tgfr1,0 +C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,tgfr1,0 +c1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)c4ccc(cc4)C(F)(F)F,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,tgfr1,0 +Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,tgfr1,0 +Cc3cnc(Nc2cccc1CCCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,tgfr1,0 +Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,tgfr1,0 +CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,tgfr1,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,tgfr1,0 +c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc(c(c4)F)F,tgfr1,0 +Cc3cnc(Nc1cccc2OCCOc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4F,tgfr1,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,tgfr1,0 +Cc1cccc(c1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cnc(n3)Nc4ccccc4)C,tgfr1,0 +Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4Cl,tgfr1,0 +CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,tgfr1,0 +c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccccc4,tgfr1,0 +CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)N,tgfr1,0 +Clc4cccc(c1cn[nH]c1c3c[nH]c(C(=O)NCc2ccccc2)c3)c4,tgfr1,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)F)Nc4ccccc4,tgfr1,0 +c1ccc(cc1)CONC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,tgfr1,0 +CCNC(=O)Nc4ccc(CNc1ncsc1C(=O)Nc3ccc2OC(F)(F)Oc2c3)cn4,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cc(cc(c4)Cl)Cl,tgfr1,0 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,tgfr1,0 +Cc2cnc(Nc1ccccc1)nc2c4c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c4,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4cccnc4,tgfr1,0 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@@H](CO)c3ccccc3)Nc4ccccc4,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)F)F,tgfr1,0 +c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccncc4,tgfr1,0 +CC(=O)N1CCC(CC1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)N)CC3,tgfr1,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1ccc(C(F)(F)F)cc1F)c2)c3c4)cc5,tgfr1,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(/C=C/c3ccccc3)c45,tgfr1,0 +C6CCN([C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5)C6,tgfr1,0 +OCC(=O)N5CCN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@@H]5Cc6ccccc6,tgfr1,0 +C6CN(c5cccc(c4ccnc(Nc3ccc(n2cnc(c1cccnc1)n2)cc3)n4)c5)CCO6,tgfr1,0 +CC(=O)N4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)CC4,tgfr1,0 +Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NC2CCNCC2)c3)[nH]nc4c5,tgfr1,0 +Fc4ccc(Nc3cc(c2ccnc(NC(=O)C1CCOCC1)c2)ccn3)cc4,tgfr1,0 +OCC(=O)N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5,tgfr1,0 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+CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ccccn3)c4ccccc4,tysy,0 +Cc3ccn(c2ccc1c(NCC1(C)C)c2)c(=O)c3c5ccc4nc(N)ncc4c5,tysy,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,tysy,0 +Cc3ccc(C2=Nc1c(N)ncnc1NCC2)cc3NC(=O)Nc4cccc(C(F)(F)F)c4,tysy,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(CCN3CCN(C)CC3)cc4)ncc5c6=O,tysy,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,tysy,0 +Cc3ccn(c2ccc(N1CCOCC1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,tysy,0 +CN6CCN(Cc5ccc4c(Cc3c(c2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)s2)n[nH]c34)c5)CC6,tysy,0 +CC(C)(C)c5cc(NC(=O)c3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,tysy,0 +Nc4ncc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,tysy,0 +Cc3ccn(c2ccc(n1cccn1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,tysy,0 +Cc3ccn(c2ccc(c1ncco1)cc2)c(=O)c3c5ccc4nc(N)ncc4c5,tysy,0 +CN5CCN(Cc3ccc(c2ccc(NC(=O)Nc1cccc(C)c1)cc2)c4c(N)n[nH]c34)CC5,tysy,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,tysy,0 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+COCCOCC#Cc5cc(c1n[nH]c4c1Cc3ccc(Cn2cncn2)cc34)cs5,vgfr2,1 +NC(=O)c2c(NC(=O)NCCCCN1CCCC1)snc2OCc3c(F)cc(Br)cc3F,vgfr2,1 +O=C(Nc2ccc(C1CCCCC1)cc2)c3cccnc3NCc4ccncc4,vgfr2,1 +CN(C)C(=O)c4cc3nccc(Oc2ccc(NC(=S)NC(=O)Cc1ccccc1)cc2F)c3s4,vgfr2,1 +COc5cc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ncnc4cc5OCCCN6CCN(C)CC6,vgfr2,1 +Nc4c(c3nc2cc(N1CCOCC1)ccc2[nH]3)c(=O)[nH]c5ccccc45,vgfr2,1 +CN5CCN(CCCn3cc(c2cncc(c1ccsc1)c2)c4ccccc34)CC5,vgfr2,1 +CC(C)c3c(NC(=O)NCCCN1CCCCC1)cn4ncnc(Nc2ccc(C)c(O)c2)c34,vgfr2,1 +CCS(=O)(=O)c4ccc(OC)c(Nc3ncc(c2cccc(c1ccccn1)c2)o3)c4,vgfr2,1 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5cccc(N4CCOCC4)c5)n6)c7,vgfr2,1 +CN5CCN(C(=O)c4ccc3[nH]c(c2c(N)c1ccccc1[nH]c2=O)nc3c4)CC5,vgfr2,1 +COc3cccc(Nc2ncc(c1ccccc1)s2)n3,vgfr2,1 +COc4ccc(NC(=O)Nc3ccc(Oc1ncnc2cc(OC)c(OC)cc12)cc3)cc4,vgfr2,1 +CN(c2ccc1c(C)n[nH]c1c2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,vgfr2,1 +C5CN(CCOc4ccc(c3cnc2c(c1ccsc1)cnn2c3)cc4)CCO5,vgfr2,1 +Nc3c(c2nc1ccccc1[nH]2)c(=O)[nH]c4ccccc34,vgfr2,1 +Nc4c(c3nc2cc(N1CCOCC1)ccc2[nH]3)c(O)nc5cnccc45,vgfr2,1 +ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,vgfr2,0 +ONC(=O)CCCCCCNC(=O)c2cn(c1ccccc1)c3ccccc23,vgfr2,0 +CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,vgfr2,0 +ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,vgfr2,0 +C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,vgfr2,0 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,vgfr2,0 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,vgfr2,0 +ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,vgfr2,0 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,vgfr2,0 +ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,vgfr2,0 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,vgfr2,0 +Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,vgfr2,0 +Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,vgfr2,0 +CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1Cc2ccc(F)cc2)cc3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,vgfr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCCc3ccccc3)c4,vgfr2,0 +ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,vgfr2,0 +ONC(=O)c3ccc(c1cccc2ccccc12)cc3,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,vgfr2,0 +ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1Cc2ccccc2)c3,vgfr2,0 +Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3C,vgfr2,0 +ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,vgfr2,0 +COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,vgfr2,0 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,vgfr2,0 +ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,vgfr2,0 +ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,vgfr2,0 +ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCc3ccccc3)c4,vgfr2,0 +CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,vgfr2,0 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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,vgfr2,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,vgfr2,0 +CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,vgfr2,0 +CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,vgfr2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,vgfr2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,vgfr2,0 +CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4,vgfr2,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4,vgfr2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,vgfr2,0 +CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,vgfr2,0 +Cc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,vgfr2,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,vgfr2,0 +COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,vgfr2,0 +CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,vgfr2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCO)N,vgfr2,0 +CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,vgfr2,0 +CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,vgfr2,0 +C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,vgfr2,0 +C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,vgfr2,0 +CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +CNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,vgfr2,0 +CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,vgfr2,0 +CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,vgfr2,0 +COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)I,vgfr2,0 +CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,vgfr2,0 +COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,vgfr2,0 +CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,vgfr2,0 +COc1ccc(cc1)c2c(n[nH]c2C(=O)N)c3cc(c(cc3O)O)Cl,vgfr2,0 +OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,vgfr2,0 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+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,wee1,0 +CC(C)(C)c1ccc3c(c1)[nH]c2ccccc23,wee1,0 +CCc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,wee1,0 +CC(C)(C)c2cccc(c1ccncc1)c2,wee1,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)c2ccc(N)cc2)CCc3c4c5,wee1,0 +CC(C)c4ccc3N[C@@H](c1ccccc1)[C@@H]2CC[C@H](CNS(=O)(=O)CCCN(C)C)O[C@@H]2c3c4,wee1,0 +Cc4ccc3[nH]c2C(c1cccc(O)c1)N(C(=O)CCN)CCc2c3c4,wee1,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,wee1,0 +Cc3c1ccncc1c(C)c4c2cc(O)ccc2[nH]c34,wee1,0 +CN6CCN(c5ccc(Nc4ncc3c(=O)c(C(N)=O)cn(c2ccc1CCCc1c2)c3n4)cc5)CC6,wee1,0 +Cc2ccc(C(=O)NC1CC1)cc2c5ccc4c(c3ccccc3F)nncc4c5,wee1,0 +Cc3ccn(c2ccc1c(NCC1(C)C)c2)c(=O)c3c5ccc4nc(N)ncc4c5,wee1,0 +O=C(Nc2ccc(Oc1ccccc1)cc2)Nc5ccc4c(=C/c3ccc[nH]3)/c(=O)[nH]c4c5,wee1,0 +Nc4ncc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,wee1,0 +CN6CCN(Cc5ccc4Cc3c(c2ccc(CNC(=O)Nc1cccc(C)c1)s2)n[nH]c3c4c5)CC6,wee1,0 +CC(=O)Nc4ccc(NC(=O)c2c(Cl)ccc3c(Nc1cccc(C(F)(F)F)c1)noc23)cn4,wee1,0 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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,xiap,0 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,xiap,0 +Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,xiap,0 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,xiap,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,xiap,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,xiap,0 +Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,xiap,0 +NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,xiap,0 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,xiap,0 +O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,xiap,0 +Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0 +Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,xiap,0 +CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,xiap,0 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+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,xiap,0 +CCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,xiap,0 +CC3(C)Oc2ccc(c1ccc(NS(N)(=O)=O)cc1)cc2O3,xiap,0 +CN(C1CCN(C(C)=O)CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,xiap,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC[C@H](F)C3)c4ccccc4,xiap,0 +NCCN(C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)c5ccccc5,xiap,0 +FC(F)(F)c5ccc4N[C@@H](c1ccccc1)[C@@H]3CC[C@H](Cn2cncn2)O[C@@H]3c4c5,xiap,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCOCC3)c4ccccc4,xiap,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CCC(F)(F)C3)c4ccccc4,xiap,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNCc3ccccc3)c4ccccc4,xiap,0 +Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,xiap,0 +NCCCCCN5C(=O)[C@@H]4Cc1c([nH]c2ccccc12)[C@@H](c3cccc(O)c3)N4C5=O,xiap,0 +CCNC(=O)N2N=C(c1cc(F)ccc1F)CC2(CCCCNC(=O)c3ncc[nH]3)c4ccccc4,xiap,0 +CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3C[C@H]4C[C@@H]3CO4)c5ccccc5,xiap,0 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+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,aa2ar,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,aa2ar,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,aa2ar,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,aa2ar,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,aa2ar,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,aa2ar,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,aa2ar,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,aa2ar,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,aa2ar,0 +Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,aa2ar,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,aa2ar,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,aa2ar,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,aa2ar,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,aa2ar,0 +NC2=NC(Cc1ccccc1)CCC2,aa2ar,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,aa2ar,0 +NC2=NC(c1ccccc1)Cc3ccsc23,aa2ar,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,aa2ar,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aa2ar,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aa2ar,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aa2ar,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,aa2ar,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,aa2ar,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,aa2ar,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,aa2ar,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,aa2ar,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aa2ar,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,aa2ar,0 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+Cc3ccc(c2ccc(S(=O)(=O)[C@@H]1CCOC[C@]1(O)C(=O)NO)cc2)cc3,abl1,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CCOCC4,abl1,0 +ONC(=O)[C@H]3CN(Cc2cccc(Oc1ccc(F)cc1)c2)C(=O)N3,abl1,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1ccncc1)CC2)CC3)cc4)CCOCC5,abl1,0 +COc4ccc(CNC(=O)c3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,abl1,0 +COc3ccc(c2ccc(S(=O)(=O)N[C@H](C1CCC(=O)CC1)C(O)=O)cc2)cc3,abl1,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(Oc1ccccc1)c2c3C)cc4)cc5)C(O)=O,abl1,0 +OC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2ccccc2o3)cc4)cc5,abl1,0 +CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc(C(=O)C1CCCCC1)cc2)cc3)cc4)C(O)=O,abl1,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1ccccc1F)no2)cc3)cc4)C(=O)NC(=O)NC5=O,abl1,0 +CC(C)[C@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c2oc1ccccc1c2c3ccccc3)cc4)cc5)C(O)=O,abl1,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1cccc(F)c1)co2)cc3)cc4)C(=O)NC(=O)NC5=O,abl1,0 +OC(=O)[C@H]3[C@H](Cn2nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,abl1,0 +ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,abl1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,abl1,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,abl1,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,abl1,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,abl1,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,abl1,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,abl1,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,abl1,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,abl1,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,abl1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,abl1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,abl1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,abl1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,abl1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,abl1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,abl1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,abl1,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,abl1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,abl1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,abl1,0 +Cc4cc(N1CCOCC1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,abl1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,abl1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,abl1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,abl1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,abl1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,abl1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,abl1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,abl1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,abl1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,abl1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,abl1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,abl1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,abl1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,abl1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,abl1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,abl1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,abl1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,abl1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,abl1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,abl1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,abl1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,abl1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,abl1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,abl1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,abl1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,abl1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,abl1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,abl1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,abl1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,abl1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,abl1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,abl1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,abl1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,abl1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,abl1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,abl1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,abl1,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,abl1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,abl1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,abl1,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,abl1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,abl1,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,abl1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,abl1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,abl1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,abl1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,abl1,0 +NCc2cccc(NC(=N)c1ccccn1)c2,abl1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,abl1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,abl1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,abl1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,abl1,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,abl1,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,abl1,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,abl1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,abl1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,abl1,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,abl1,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,abl1,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,abl1,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,abl1,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,abl1,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,abl1,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,abl1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,abl1,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,abl1,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,abl1,0 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+CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,ace,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,ace,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,ace,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,ace,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ace,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,ace,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,ace,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,ace,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,ace,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,ace,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,ace,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,ace,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,ace,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,ace,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,ace,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,ace,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,ace,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,ace,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,ace,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,ace,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,ace,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,ace,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,ace,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,ace,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ace,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ace,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,ace,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ace,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ace,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ace,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,ace,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ace,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,ace,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ace,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,ace,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ace,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ace,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,ace,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,ace,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,ace,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ace,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,ace,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ace,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,ace,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ace,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,ace,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,ace,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,ace,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,ace,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,ace,0 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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,aces,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,aces,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,aces,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,aces,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,aces,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,aces,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,aces,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,aces,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,aces,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,aces,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,aces,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,aces,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,aces,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,aces,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,aces,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,aces,0 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+COc4ccc(c3ccc(S(=O)(=O)N[C@H](C2CCC(N(Cc1ccccc1)C(C)=O)CC2)C(O)=O)cc3)cc4,akt1,0 +Cc1cccc(C(=O)NO)c1N(Cc2cccnc2)S(=O)(=O)c5ccc(c4ccc3OCOc3c4)cc5,akt1,0 +CNC(=O)[C@@H](NC(=O)C(CCc1cccc(C)c1)CP(O)(=O)Cc3ccc(Cc2ccccc2)cc3)C(C)(C)C,akt1,0 +COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,akt1,0 +Cc4cc(C)c(N(Cc1ccccc1)S(=O)(=O)c3ccc(OCCc2ccccc2)cc3)c(C(=O)NO)c4,akt1,0 +CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(NCCc1ccccn1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,akt1,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(N(Cc1ccccc1)C(C)=O)C2)C(O)=O)cc3)cc4,akt1,0 +COc5cc4CCN(C(=O)C3CCN(c2ccc(S(=O)(=O)C1(C(=O)NO)CCOCC1)cc2)CC3)Cc4cc5OC,akt1,0 +OC(=O)c4ccc(Cn3cnc2cnc(C(=O)NCc1cccc(Cl)c1)cc2c3=O)cc4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,akt1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,akt1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,akt1,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,akt1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,akt1,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,akt1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,akt1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,akt1,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,akt1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,akt1,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,akt1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,akt1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,akt1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,akt1,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,akt1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,akt1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,akt1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,akt1,0 +CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,akt1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,akt1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,akt1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,akt1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,akt1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,akt1,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,akt1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,akt1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,akt1,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,akt1,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,akt1,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,akt1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,akt1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,akt1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,akt1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,akt1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,akt1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,akt1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,akt1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,akt1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,akt1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,akt1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,akt1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,akt1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,akt1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,akt1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,akt1,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,akt1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,akt1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,akt1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,akt1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,akt1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,akt1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,akt1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,akt1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,akt1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,akt1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,akt1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,akt1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,akt1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,akt1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,akt1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,akt1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,akt1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,akt1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,akt1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,akt1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,akt1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,akt1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,akt1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,akt1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,akt1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,akt1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,akt1,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,akt1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,akt1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,akt1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,akt1,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,akt1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,akt1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,akt1,0 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+Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,aldr,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,aldr,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,aldr,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,aldr,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,aldr,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,aldr,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,aldr,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,aldr,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,aldr,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,aldr,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,aldr,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,aldr,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,aldr,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,aldr,0 +COc4cc3c(Nc2ccc(Cc1ccsc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,aldr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,aldr,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,aldr,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,aldr,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,aldr,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,aldr,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,aldr,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,aldr,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aldr,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,aldr,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,aldr,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aldr,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,aldr,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aldr,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,aldr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,aldr,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,aldr,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,aldr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,aldr,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,aldr,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,aldr,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,aldr,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,aldr,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,aldr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,aldr,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,aldr,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,aldr,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,aldr,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,aldr,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,aldr,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,aldr,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,aldr,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,aldr,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,aldr,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,aldr,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,aldr,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,aldr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,aldr,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,aldr,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,aldr,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,aldr,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,aldr,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,aldr,0 +NCc2cccc(NC(=N)c1ccccn1)c2,aldr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,aldr,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,aldr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,aldr,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,aldr,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,aldr,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,aldr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,aldr,0 +Nc2nc(CCc1ccccc1)cs2,aldr,0 +NCc2cccc(NC(=N)c1ccco1)c2,aldr,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,aldr,0 +NC2=NC(Cc1ccccc1)CCC2,aldr,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aldr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,aldr,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,aldr,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aldr,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aldr,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,aldr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,aldr,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,aldr,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,aldr,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,aldr,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aldr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,aldr,0 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+Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,aldr,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,aldr,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,aldr,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,aldr,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,aldr,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,aldr,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,aldr,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,aldr,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,aldr,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,aldr,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,aldr,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,aldr,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,aldr,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,aldr,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,aldr,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,aldr,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,aldr,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,aldr,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,aldr,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,aldr,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,aldr,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,aldr,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,aldr,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,aldr,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,aldr,0 +Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,aldr,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,aldr,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,aldr,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,aldr,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,aldr,0 +Oc2ncnc3n(C[C@@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,aldr,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,aldr,0 +Oc2[nH]cnc3c(CC1CCCC1)cnc23,aldr,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,aldr,0 +Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,aldr,0 +Oc2[nH]cnc3c(C(CC#N)c1cccnc1)cnc23,aldr,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,aldr,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,aldr,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,aldr,0 +Nc3nc(O)c2[nH]cc(Cc1cccs1)c2n3,aldr,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,aldr,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,aldr,0 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+Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,ampc,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,ampc,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,ampc,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ampc,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,ampc,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,ampc,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,ampc,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,ampc,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,ampc,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,ampc,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,ampc,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ampc,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,ampc,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,ampc,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,ampc,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,ampc,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ampc,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,ampc,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,ampc,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,ampc,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,ampc,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,ampc,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,ampc,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,ampc,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,ampc,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,ampc,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,ampc,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,ampc,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,ampc,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,ampc,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,ampc,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,ampc,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,ampc,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ampc,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ampc,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ampc,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,ampc,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,ampc,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ampc,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,ampc,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,ampc,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,ampc,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,ampc,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ampc,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,ampc,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ampc,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,ampc,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,ampc,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,ampc,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,ampc,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,ampc,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,ampc,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,ampc,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,ampc,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,ampc,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,ampc,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ampc,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ampc,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,ampc,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,ampc,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,ampc,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,ampc,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,ampc,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,ampc,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,ampc,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,ampc,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,ampc,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,ampc,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,ampc,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,ampc,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,ampc,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,ampc,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,ampc,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,ampc,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,ampc,0 +NCc2cccc(NC(=N)c1ccco1)c2,ampc,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,ampc,0 +NC2=NC(Cc1ccccc1)CCC2,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,ampc,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ampc,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,ampc,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,ampc,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,ampc,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,ampc,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,ampc,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,ampc,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,ampc,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,ampc,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ampc,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,ampc,0 +CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,ampc,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,ampc,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,ampc,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,ampc,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ampc,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,ampc,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)C=C,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,ampc,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCC2,ampc,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCOCC2,ampc,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,ampc,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,ampc,0 +C[C@@H]5CC[C@]4(C(O)=O)CC[C@]3(C)C(=CC[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@@]23C)[C@@H]4[C@H]5C,ampc,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c1ccccc1)cccc2n3Cc4ccccc4,ampc,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,ampc,0 +Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,ampc,0 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+Oc1cc2c(=O)oc4c(O)c(O)cc3c(=O)oc(c1O)c2c34,andr,0 +Oc3cc2[nH]c1c(O)c(O)cc(Br)c1c2cc3O,andr,0 +Oc4ccc3c1cc(O)c(O)cc1n(CCCc2ccccc2)c3c4O,andr,0 +O=c1[nH]c(=O)c5c1c2[nH]cnc2c4[nH]c3ccccc3c45,andr,0 +Fc4ccc(C(Cl)Cn2ncc3c(Nc1cccc(F)c1)ncnc23)cc4,andr,0 +CCn3c1ccccc1c4cc(\C=N/OCCO/N=C/c2ccc(O)c(O)c2)ccc34,andr,0 +Cn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(NCCCN2CCOCC2)nc34,andr,0 +Nc3ncnc4n(C1CC1)cc(c2ccccc2)c34,andr,0 +Oc4ccc3c1cc(O)c(O)cc1n(C(=O)CCc2ccccc2)c3c4O,andr,0 +CCN(CC)CCCCCNc3cc2n(C)c(=O)c(c1c(Cl)cccc1Cl)cc2cn3,andr,0 +Oc3ccc2n(c1ccccc1)cnc2c3O,andr,0 +Cc1cccc(C)c1Nc3ncc(c2ccncc2)n4cncc34,andr,0 +COc4cc3c(Nc2c(Cl)ccc1OCOc12)ncnc3cc4OCCCN5CCCCC5,andr,0 +Cc4cc3nc(Nc2ccc(S(=O)(=O)NCCN1CCCC1)cc2)nnc3cc4N,andr,0 +CN4CCN(CCCOc3cc2ncc(C#N)c(Nc1ccccn1)c2cc3C)CC4,andr,0 +Cc1cccc(C)c1Nc3ncc(c2cccs2)n4cncc34,andr,0 +COc4cc3c(Nc1c(Cl)ccc2occc12)ncnc3cc4OCCCN5CCOCC5,andr,0 +Cc1cccc(C)c1Nc4ncc(c3ccc(OCCN2CCCC2)cc3)n5cncc45,andr,0 +Cc1cccc(C)c1Nc4ncc(c3ccc(OCCN2CCOCC2)cc3)n5cncc45,andr,0 +OC(=O)c2coc1ccccc1c2=O,aofb,1 +CN(CC#C)Cc1ccnc2c(O)cccc12,aofb,1 +COc2ccc1c(C)c(C)c(=O)oc1c2,aofb,1 +C3CN=C(c2cc1ccccc1o2)N3,aofb,1 +COc1ccc2c(c1)[nH]c3c(C)nccc23,aofb,1 +C3Cc2[nH]c1ccccc1c2CN3,aofb,1 +CCCCOc2ccc(C1CNC(=O)CS1)cc2,aofb,1 +Brc2cccc3c1CCNCc1[nH]c23,aofb,1 +C#CCNC1CCc2ccccc12,aofb,1 +NC\C(=C\F)c1cccc(C(F)(F)F)c1,aofb,1 +C1Cc2c(C=N1)[nH]c3ccccc23,aofb,1 +Brc1ncccc1C(=O)NCCN2CCOCC2,aofb,1 +C2CN=C(\C=C\c1ccccc1)N2,aofb,1 +CCC(=O)N(CCCCCCCCCCCCN=C(N)N)C2CCN(CCc1ccccc1)CC2,aofb,1 +COc3ccc2n1CCNCc1cc2c3,aofb,1 +CC(N)Cc2ccc1NCCc1c2Cl,aofb,1 +CCCCOc2ccc(C1CNCCS1)cc2,aofb,1 +C(Cc1ccccc1)NCc2ccc[nH]2,aofb,1 +Cc3ccc(C2=NN(C(N)=S)C(c1ccco1)C2)cc3,aofb,1 +N[C@H]1CCCc2ccccc12,aofb,1 +C3CN=C(C2COc1ccccc1O2)N3,aofb,1 +C[C@H](C1CCCCC1)N(C)C(=O)c2ccc[nH]2,aofb,1 +C2CN=C(CCc1ccccc1)N2,aofb,1 +O=C(Nc1ccccc1Cc2ccccc2)c4cc3ccccc3oc4=O,aofb,1 +CC(=O)N2N=C(c1ccc(O)cc1)CC2c3ccc(C)cc3,aofb,1 +CN(Cc1ccccc1)C(=C)c2ccc[nH]2,aofb,1 +CN3C2N=C(\C=C\c1ccc(Cl)c(Cl)c1)N(C)C2C(=O)N(C)C3=O,aofb,1 +CN(CC#C)Cc2cc1ccccc1n2C,aofb,1 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,aofb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,aofb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,aofb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,aofb,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,aofb,0 +Cn2cc(C(N)=O)c(Nc1ccc(I)cc1F)cc2=O,aofb,0 +CC(O)c2cccc(C(/C#N)=C(\N)Sc1ccccc1N)c2,aofb,0 +CC(=O)n2cc(Nc1ccc(I)cc1F)c(C(=O)NOCCO)c2,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,aofb,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,aofb,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,aofb,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,aofb,0 +NC(Sc1ccccc1N)C(C#N)c2ccccc2,aofb,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,aofb,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,aofb,0 +O=c1ccc(=O)c2ccccc12,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,aofb,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,aofb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc2cccc(Cl)c2Cl,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,aofb,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,aofb,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,aofb,0 +N#C/C(/C(C#N)=c2\[nH]c1ccccc1s2)=c4/[nH]c3ccccc3s4,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,aofb,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,aofb,0 +N/C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N,aofb,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,aofb,0 +COc4ccc(Nc2c(C#N)cnc3cc(OCCCN1CCOCC1)c(OC)cc23)cc4,aofb,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,aofb,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,aofb,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,aofb,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aofb,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aofb,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,aofb,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,aofb,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,aofb,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,aofb,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,aofb,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,aofb,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,aofb,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,aofb,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,aofb,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,aofb,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,aofb,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,aofb,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,aofb,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,aofb,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,aofb,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,aofb,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,aofb,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,aofb,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,aofb,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,aofb,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,aofb,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,aofb,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,aofb,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,aofb,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,aofb,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,aofb,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,aofb,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,aofb,0 +NC3=Nc1ccccc1[C@H]2COC[C@H]23,aofb,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,aofb,0 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+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aofb,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,aofb,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,aofb,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,aofb,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,aofb,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,aofb,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,aofb,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,aofb,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,aofb,0 +CC[C@H](CC=C)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,aofb,0 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+ONC(=O)Cc3cccc(NC(=O)c2cccc(COc1ccccc1)n2)n3,aofb,0 +C(Cc1ccccc1)Nc3nc(n2ccnc2)nc4ccccc34,aofb,0 +Cn4c(=O)c2[nH]c(Cc1ccccc1)nc2n5CC3(CCCC3)N=c45,aofb,0 +C(Cc1ccccc1)Nc3nc(c2cccnc2)nc4ccccc34,aofb,0 +Cn4c(=O)c2[nH]c(CC1CCCCC1)nc2n5[C@H]3CCC[C@H]3N=c45,aofb,0 +ONC(=O)C4(c3csc(NC(=O)c2cccc(COc1ccccc1)n2)n3)CC4,aofb,0 +CCCOc1ccccc1c4nc(O)c3cc2[nH]cnc2cc3n4,aofb,0 +CCc2cc(C#N)cc3c(NCc1ccc(OC)c(Cl)c1)c(CO)cnc23,aofb,0 +COc5cc4cncc(Cc3nc2n(CC1CC1)c(=O)n(C)c(=O)c2[nH]3)c4cc5OC,aofb,0 +CCn4c(=O)c2[nH]c(Cc1ccccc1)nc2n5[C@H]3CCC[C@H]3N=c45,aofb,0 +CCCOc1ccccc1c3nc(O)c2[nH]cnc2n3,aofb,0 +Cn4c(=O)c2[nH]c(CC1CCCC1)nc2n5[C@H]3CCC[C@H]3N=c45,aofb,0 +CCOC(=O)c1cc3c(c[nH]1)nc2ccccc23,aofb,0 +CCCOc1ccccc1c3nc(O)c2c[nH]nc2n3,aofb,0 +CCCOc1ccccc1c3nc2nn[nH]c2c(=O)[nH]3,aofb,0 +C(Nc2nc(c1ccccc1)nc3ccccc23)c4ccccc4,aofb,0 +Cn4c(=O)c2c(Cc1ccccc1)n[nH]c2n5[C@H]3CCC[C@H]3N=c45,aofb,0 +COc4ccc3cncc(Cc2nc1n(CC(C)C)c(=O)n(C)c(=O)c1[nH]2)c3c4,aofb,0 +COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c(O)c1C(=O)\C=C\c2ccc(O)cc2O,aofb,0 +C(Nc2nc(c1ccncc1)nc3ccccc23)c4ccccc4,aofb,0 +CCCOc1ccccc1c3nc(O)c2cnccc2n3,aofb,0 +CCCOc1ccccc1c3nc(O)c2c(C)noc2n3,aofb,0 +CCCOc1ccccc1c3nc(O)c2sccc2n3,aofb,0 +CCCn2ccc(=O)c3c(N)nc(c1ccccc1)cc23,aofb,0 +C(Nc2nc(n1ccnc1)nc3ccccc23)c4cccs4,aofb,0 +C4CCC(CNc2nc(n1ccnc1)nc3ccccc23)CC4,aofb,0 +CCCOc1ccccc1c3nc(O)c2ccncc2n3,aofb,0 +CCn3c(=O)c2[nH]c(Cc1ccccc1)nc2n4C[C@@H](C(C)C)N=c34,aofb,0 +CCc1cc(C(C)=O)c(O)cc1OCc2cccc(C(=O)NCCCCCCCCCC(=O)NO)n2,aofb,0 +C(Nc2nc(c1cccs1)nc3ccccc23)c4ccccc4,aofb,0 +CCCOc1ccccc1c3nc(O)c2cncnc2n3,aofb,0 +ONC(=O)C(Cc1ccccc1)c4csc(NC(=O)c3cccc(COc2ccccc2)n3)n4,aofb,0 +Cn4c(=O)c2[nH]c(CC1CC1)nc2n5[C@H]3CCC[C@H]3N=c45,aofb,0 +CCCOc1ccccc1c3nc(O)c2c(C)snc2n3,aofb,0 +CCCOc1ccc(C(N)=O)cc1c5nc(O)c4cc3n(Cc2ccc(F)cc2)cnc3cc4n5,aofb,0 +CC(C)c3n[nH]c4c(=O)[nH]c(C[C@@H]1CCCC[C@H]1Nc2ncc(C(O)=O)c(C(F)(F)F)n2)nc34,aofb,0 +CC(C)Cn3c(=O)n(C)c(=O)c4[nH]c(CC1CC2CCC1C2)nc34,aofb,0 +CCOc1ccccc1c4nc(O)c3nnc(C2CCCC2)n3n4,aofb,0 +O=N(=O)c4ccc3nc(c1cccnc1)nc(NCc2ccccc2)c3c4,aofb,0 +CCCCCCc4nc3c(=O)n(C)c2=N[C@@H]1CCC[C@@H]1n2c3[nH]4,aofb,0 +CCOc1ccccc1c4nc(O)c3onc(C2CCCC2)c3n4,aofb,0 +CCCc2nn(C)c3c(O)nc(c1cc(C(C)=O)ccc1OCC)nc23,aofb,0 +CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34,aofb,0 +CCc1cc(C(C)=O)c(O)cc1OCc3cccc(C(=O)Nc2nc(CC(=O)NO)cs2)n3,aofb,0 +COC(=O)c4cccc(Nc2nc(c1ccccc1)nc3ccccc23)c4,aofb,0 +Clc4ccc3nc(c1cccnc1)nc(NCc2ccco2)c3c4,aofb,0 +Cc3cc(\C=C\c1cccc2ccccc12)cc(C)c3O,aofb,0 +Nc1c(CC(O)=O)cccc1C(=O)c3ccc(c2ccccc2)cc3,aofb,0 +CC\C(=C/c1cc(O)cc(O)c1)c3ccc2ccccc2c3,aofb,0 +Cc3cc(\C=C\c1csc2ccccc12)cc(C)c3O,aofb,0 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(S)n2)c3,aofb,0 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(=S)o2)c3,aofb,0 +CN(O)CCc3ccc2OCc1ccccc1C(=O)c2c3,aofb,0 +CC(C(O)=O)c3ccc(c2ccc1[nH]ccc1c2)cc3,aofb,0 +Cn3c(=O)\c(=C(\O)Nc1ccc(Cl)cc1)c2ccccc2c3=O,aofb,0 +Cc2cc(CCc1ccc(F)cc1)cc(C)c2O,aofb,0 +Nc2ccc(NC(=O)c1ccc(C(F)(F)F)cc1)nc2,aofb,0 +Cc5cnc(NC(=O)C2C(=O)N3c1ccc(F)cc1Cc4cc(F)cc2c34)s5,aofb,0 +CS(=O)(=O)c4ccc(C2=C(c1ccccc1)C(=O)C23CCCC3)cc4,aofb,0 +FC(F)(F)c3cccc(Nc1ncccc1c2nnc(S)o2)c3,aofb,0 +CC(C(O)=O)c3ccc2OCc1ccccc1Oc2c3,aofb,0 +CC\C(=C/c1ccc(C)cc1)c2ccc(S(C)(=O)=O)cc2,aofb,0 +COc2cc(\C=C\c1cc(C)sn1)cc(C(C)(C)C)c2O,aofb,0 +Oc3ccc2cc(c1cc(O)cc(O)c1)oc2c3,aofb,0 +Fc4ccc(c3[nH]c(c1ccc(F)cc1)c2CCCc23)cc4,aofb,0 +O=C3OCC(c2ccc(c1nn[nH]n1)cc2)=C3c4ccccc4,aofb,0 +CC(C(O)=O)c3ccc2Oc1nc(C)ccc1Cc2c3,aofb,0 +CC(C(O)=O)c2ccc(c1cncc(C=C)c1)cc2,aofb,0 +CSc3ccc(\C=c1\c(C)c(CC(O)=O)c2cc(F)ccc12)cc3,aofb,0 +CCN(O)CCc3ccc2OCc1ccccc1C(O)c2c3,aofb,0 +Clc5ccc(NC(=O)C2C(=O)N3c1ccccc1CCc4cccc2c34)cc5,aofb,0 +Fc5ccc(c4[nH]c(c2ccc(n1ccnc1)cc2)c3CCCCc34)cc5,aofb,0 +Oc3ncc(n2c(=O)c1ccccc1c2=O)c(O)n3,aofb,0 +CC(C)(C)c3cc(\C=C2/CCN(c1cccnc1)S2(=O)=O)cc(C(C)(C)C)c3O,aofb,0 +NC2=NN(c1cccc(C(F)(F)F)c1)CC2,aofb,0 +CC(C(O)=O)c2ccc(c1ccccc1)cc2,aofb,0 +C[C@H](C(O)=O)c2ccc(C[C@H]1CCC[C@@H]1O)cc2,aofb,0 +Cc3ccc(Cl)c(Nc1ccccc1C(=O)NOCc2ccc(N(=O)=O)cc2)c3Cl,aofb,0 +O=C(Nc1nccs1)C3C(=O)N4c2ccccc2CCc5cccc3c45,aofb,0 +CCCCNc2nc(c1ccc(S(N)(=O)=O)cc1)cc(C(F)(F)F)n2,aofb,0 +Clc2cc1CC(=O)Oc1cc2c3ccccc3,aofb,0 +O=C(Nc1nccs1)C3C(=O)n4c2ccccc2oc5cccc3c45,aofb,0 +CC(C)(C)c3cc(\C=C2/CCN(c1ccncc1)S2(=O)=O)cc(C(C)(C)C)c3O,aofb,0 +C1C=CCc3c1c(c2ccccc2)[nH]c3c4ccccc4,aofb,0 +ONC(=O)CCCCCCCCc1ccccc1,aofb,0 +Cc2cc(/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)no2,aofb,0 +Cn2c1CCCCCc1c3cc(O)ccc23,aofb,0 +Nc1c(CC(O)=O)cccc1C(=O)C2CCCCC2,aofb,0 +Cc2cc(/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[nH]n2,aofb,0 +CC(C)(C)c2cc(/C=C/c1cccnc1)cc(C(C)(C)C)c2O,aofb,0 +Fc4ccc(c3[nH]c(c1ccc(F)cc1)c2CCCCc23)cc4,aofb,0 +O=C3CCN(n2c(=O)c1ccccc1c2=O)C(=O)N3,aofb,0 +Cc2cc(CCc1cccs1)cc(C)c2O,aofb,0 +CC(C)=CCc3c(O)cc2oc1cc(O)c(O)c(CC=C(C)C)c1c(=O)c2c3O,aofb,0 +CC2(C)C(=O)C(c1ccc(F)cc1)=C2c3ccc(S(C)(=O)=O)cc3,aofb,0 +c3ccc2oc1ccccc1[nH]c2c3,aofb,0 +CS(=O)(=O)c2ccc(C#CC(=O)c1ccc(F)cc1)cc2,aofb,0 +O=c3ccn(CCn2c(=O)c1ccccc1c2=O)c(=O)[nH]3,aofb,0 +NS(=O)(=O)c2ccc(/N=C/c1ccc(O)c(C(O)=O)c1)cc2,aofb,0 +Cc1cccnc1C#Cc2ccc(S(N)(=O)=O)cc2,aofb,0 +CS(=O)(=O)c3ccc(c2nc(NC1CCCC1)cc(C(F)(F)F)n2)cc3,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(OCC1CCCCC1)n2)cc3,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(OC1CCCC1)n2)cc3,aofb,0 +Cc2ccc(NNC(=O)c1ccc(Cl)cc1)cc2,aofb,0 +COc3ccc2[nH]c(c1ccc(S(C)(=O)=O)cc1)cc2c3,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(NCC1CCCCC1)n2)cc3,aofb,0 +CC(C(O)=O)c1ccc3c(c1)[nH]c2ccc(Cl)cc23,aofb,0 +CS(=O)(=O)c3ccc(n2cc(c1ccccc1)nn2)cc3,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(OC1CCC1)n2)cc3,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(NCc1ccccc1)n2)cc3,aofb,0 +NS(=O)(=O)c3ccc(c2nc(NCC1CCCCC1)cc(C(F)(F)F)n2)cc3,aofb,0 +COc2ccc(C(=O)C#Cc1ccc(S(C)(=O)=O)cc1)c3ccccc23,aofb,0 +COc3ccc2c(Cc1ccc(C)cc1)ccc(C(C)C(O)=O)c2c3,aofb,0 +COc3ccc2C=C(c1ccc(OC)c(OC)c1)CCc2c3,aofb,0 +CSc2ccc(C(=O)c1cc(F)cc(CC(O)=O)c1N)cc2,aofb,0 +c4ccc(c2sc(c1ccccc1)c3ccccc23)cc4,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(OCC1CCCC1)n2)cc3,aofb,0 +CCCCNc2nc(c1ccc(S(C)(=O)=O)cc1)cc(C(F)(F)F)n2,aofb,0 +Cc3ccc2c(C(O)=O)cc(c1ccc(S(C)(=O)=O)cc1)nc2c3C,aofb,0 +CS(=O)(=O)c3ccc(c2cc(C(F)(F)F)nc(NCC1CCOCC1)n2)cc3,aofb,0 +OC(=O)Cc2ccc(CCNS(=O)(=O)c1ccc(Cl)cc1)cc2,aofb,0 +COc3cc(NCc1ccccc1)nc(c2ccc(S(C)(=O)=O)cc2)n3,aofb,0 +CC2(C)C(O)C(c1ccccc1)=C2c3ccc(S(C)(=O)=O)cc3,aofb,0 +CS(=O)(=O)c3ccc(c2nc(NCC1CCC=CC1)cc(C(F)(F)F)n2)cc3,aofb,0 +CC(C(O)=O)c2ccc(c1ccccc1)c(F)c2,aofb,0 +COc2ccc(NC(=O)Nc1ccc(S(C)(=O)=O)cc1)cc2,aofb,0 +CS(=O)(=O)c3ccc(c1cc(C(F)(F)F)cnc1OCC2(O)CCCC2)cc3,aofb,0 +NC(=O)c1ccccc1Nc3ccnc(Nc2cccc(O)c2)n3,aofb,0 +Cc1ccccc1Nc4ncc3CCc2c(C(N)=O)nn(C)c2c3n4,aofb,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,aofb,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccc(CO)cc4Cl,aofb,0 +COc4cc3ncn(c2cc(OCC1CCCC1)c(C(N)=O)s2)c3cc4OC,aofb,0 +COc4cc3ncn(c2cc(OCCc1ccccc1)c(C(N)=O)s2)c3cc4OC,aofb,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCCO)c1)noc2cn3)c4ccccc4,aofb,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Nc2ccccc2)nc3c45,aofb,0 +NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,aofb,0 +COc4cc3ncn(c2cc(OCC1CCCCC1)c(C(N)=O)s2)c3cc4OC,aofb,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,aofb,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,aofb,0 +CCN2C(=O)C(CNc1ccc(C(C)=O)cc1)S/C2=C(\C#N)C(=O)OCC=C,aofb,0 +C[C@@H](Nc3cc2c(c1cscc1C)noc2cn3)c4ccccc4,aofb,0 +NC(=O)c1nn(CC(F)(F)F)c4c1CCc3cnc(Nc2ccccc2)nc34,aofb,0 +Cc4cc(NC(=O)Nc3ncc(CCNc2cc(Nc1nc[nH]n1)ncn2)s3)c(C(F)(F)F)o4,aofb,0 +CCOC(=O)C(\C#N)=c2\s\c(=C\Nc1cccc(C)c1)c(=O)n2CC,aofb,0 +COc4cc3ncn(c2cc(OCc1ccncc1)c(C(N)=O)s2)c3cc4OC,aofb,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Cc2ccccc2)nc3c45,aofb,0 +C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,aofb,0 +COc4ccc(Nc3ncc2CC(=O)Nc1cc(OC)ccc1c2n3)cc4,aofb,0 +COc4cc3ncn(c2cc(OCc1ccoc1)c(C(N)=O)s2)c3cc4OC,aofb,0 +COc4cc3ncn(c2cc(OCc1ccco1)c(C(N)=O)s2)c3cc4OC,aofb,0 +COc4ccc3c(NC(=O)Cc2cnc(Nc1ccc(OC)c(O)c1)nc23)c4,aofb,0 +COc4ccc3ncn(c2cc(O[C@@H](C)c1ccccc1Cl)c(C(N)=O)s2)c3c4,aofb,0 +CCCOC(=O)C(\C#N)=c2/s\c(=C\Nc1ccc(O)cc1)c(=O)n2CC,aofb,0 +COc3cccc(Nc2nc(NC(C)c1ccccc1)ncc2C#N)c3,aofb,0 +COc4cc3ncn(c2cc(OCc1ccsc1)c(C(N)=O)s2)c3cc4OC,aofb,0 +CCn2c(=O)c(=C\Nc1ccccc1)/s/c2=C(\C#N)C(=O)N3CCCC3,aofb,0 +COc4cc3ncn(c2cc(OCCCc1ccccc1)c(C(N)=O)s2)c3cc4OC,aofb,0 +COc5cc4ncn(c3cc(OCc1ccccc1C(F)(F)F)c(c2nnn[nH]2)s3)c4cc5OC,aofb,0 +FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,aofb,0 +CCCN(CC1CC1)c3nc(NC(C)c2ccccc2)ncc3C#N,aofb,0 +COc4cc(Nc3ncc2c(C)nc(c1ccccc1)n2n3)cc(OC)c4OC,aofb,0 +COc4cc3ncn(c2cc(O[C@@H](C)c1ccccc1Cl)c(C(N)=O)s2)c3cc4OC,aofb,0 +COc4cc3ncn(c2cc(OCc1cccs1)c(C(N)=O)s2)c3cc4OC,aofb,0 +NC(=O)c2sc1c(N(=O)=O)cc(SC(F)(F)F)cc1n2=O,aofb,0 +CC(C)(C)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,aofb,0 +Cn1cncc1c3cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s3,aofb,0 +NC(=O)c2sc1c(N(=O)=O)cc(C(F)(F)F)cc1n2=O,aofb,0 +COc4cc3ncn(c2cc(OCc1ccnc(Br)c1)c(C(N)=O)s2)c3cc4OC,aofb,0 +CN(C(C)=O)c4cccc(Nc2nc(NCCc1cccs1)ncc2c3nn[nH]n3)c4,aofb,0 +CC(Nc3ncc(C#N)c(N2CCc1ccccc1C2)n3)c4ccccc4,aofb,0 +COc4cc(Nc3ncc2c(C)nc(c1cccc(C(F)(F)F)c1)n2n3)cc(OC)c4OC,aofb,0 +COc4cc3ncn(c2cc(OCc1sccc1Cl)c(C(N)=O)s2)c3cc4OC,aofb,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cnn(C)c1)cc23)sc4C(N)=O)c5ccccc5Cl,aofb,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CC4)cc5Cl,aofb,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,aofb,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(OCc1ccccc1)c2)c3n4,aofb,0 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,aofb,0 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,aofb,0 +Nc4nc3c(Cc2ccc(OCc1ccccc1)cc2)c[nH]c3c(=O)[nH]4,aofb,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,aofb,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,aofb,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,aofb,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,aofb,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,aofb,0 +Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,aofb,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,aofb,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,aofb,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,aofb,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,aofb,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,aofb,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,aofb,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,aofb,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,aofb,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,aofb,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,aofb,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,aofb,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,aofb,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,aofb,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,aofb,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,aofb,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,aofb,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,aofb,0 +Nc3nc(O)c2[nH]c(NCc1ccco1)nc2n3,aofb,0 +Nc2nc(O)c1cnn(COCCCCCP(O)(O)=O)c1n2,aofb,0 +Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,aofb,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,aofb,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,aofb,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,aofb,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,aofb,0 +Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,aofb,0 +Nc3nc(O)c2N=C(NCc1ccsc1)Cc2n3,aofb,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,aofb,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,aofb,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,aofb,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,aofb,0 +Nc2nc(O)c1ncn(CCCCCP(O)(=O)CP(O)(O)=O)c1n2,aofb,0 +Nc3nc(O)c2[nH]c(NCc1ccsc1)nc2n3,aofb,0 +Nc2nc(O)c1nn(COCCCCCP(O)(O)=O)nc1n2,aofb,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,aofb,0 +Nc2nc(O)c1ncn(CCCCCCP(O)(=O)CP(O)(O)=O)c1n2,aofb,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,aofb,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,aofb,0 +Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,aofb,0 +Nc2nc(O)c1nnn(CCCCCP(O)(O)=O)c1n2,aofb,0 +OC(=O)C(Cc1ccccc1)Oc3ccc(CCCc2ccccc2)cc3,aofb,0 +OC(=O)[C@H](Cc1ccccc1)Oc3ccc(c2ccccc2)cc3,aofb,0 +OC(=O)C(Cc1ccccc1)Oc3ccc(COc2ccccc2)cc3,aofb,0 +Cc1nc(C(F)(F)F)sc1COc3ccc2n(CC(O)=O)ccc2c3,aofb,0 +Cc2nc(c1ccc(C(F)(F)F)cc1)oc2COc3ccc(CCC(O)=O)cc3,aofb,0 +Cc3ccc(c2nc(CCCCC1COC(C)(C(O)=O)OC1)c(C)o2)cc3C,aofb,0 +OC(=O)C(Cc1ccccc1)Oc3ccc(SCc2ccccc2)cc3,aofb,0 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+CN(c4cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC2CC2)cc(C(=O)C3CCCCC3)c4)S(C)(=O)=O,bace1,1 +CCCN(CCC)C(=O)c4cc(C)cc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]3C[C@@H](OCC2CC2)CCN3)c4,bace1,1 +CCNc4cc(N1CCCCS1(=O)=O)c(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cnn(CC)c3)c4,bace1,1 +CCCN(CCC)C(=O)c3cc(C)cc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2CCCN2)c3,bace1,1 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCC(=O)CC3,bace1,1 +N/C(NCCCO)=N/C(=O)Cn2c(c1ccccc1)ccc2C45CC3CC(CC(C3)C4)C5,bace1,1 +CCNc4cc(N1CCCC1=O)c(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c4,bace1,1 +CCc2cn4CCS(=O)(=O)Oc3cc(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC#C)cc2c34,bace1,1 +CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC3(c2cccc(C(C)(C)C)c2)CCC(O)CC3,bace1,1 +CCCN(CCC)C(=O)c3cc(C)cc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc2cccc(CC)c2)c3,bace1,1 +CCCN(CCC)C(=O)c2cccc(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)c2,bace1,1 +CCNc4cc(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc3ccccc3)c4,bace1,1 +CCNc4cc(N1CCCC1=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cnn(CC)c3)c4,bace1,1 +C[C@@H](NC(=O)c4cc1OCCCCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)c4)c5ccccc5,bace1,1 +CC(C)C(=O)c3cc(N(C)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC2CC2)c3,bace1,1 +COc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)C2CCCCC2)CC3C(=O)NO)cc4,bace1,0 +COc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)c2ccccc2)CC3C(=O)NO)cc4,bace1,0 +COc4ccc(CC#Cc3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,bace1,0 +ONC(=O)C(CCn2c(=O)[nH]c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,bace1,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc2OCOc2c3)cc4)C(=O)N5,bace1,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccn(C)n1)c2)o3)C4CCCCC4,bace1,0 +COc3ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc1ccccc1)CC2C(=O)NO)cc3,bace1,0 +OC(=O)C(CCn2c(=O)c1ccccc1c2=O)S(=O)(=O)c5ccc(c4nc3cc(F)ccc3[nH]4)cc5,bace1,0 +CNC(=O)[C@@H](NC(=O)c4ccc(c3ccc(OCc2cc1ccccc1o2)cn3)o4)C5CCCCC5,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,bace1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,bace1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,bace1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,bace1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,bace1,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,bace1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,bace1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,bace1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,bace1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,bace1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,bace1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,bace1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,bace1,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,bace1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,bace1,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,bace1,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,bace1,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,bace1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,bace1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,bace1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,bace1,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,bace1,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,bace1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,bace1,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,bace1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,bace1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,bace1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,bace1,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,bace1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,bace1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,bace1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,bace1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,bace1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,bace1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,bace1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,bace1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,bace1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,bace1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,bace1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,bace1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,bace1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,bace1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,bace1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,bace1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,bace1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,bace1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,bace1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,bace1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,bace1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,bace1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,bace1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,bace1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,bace1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,bace1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,bace1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,bace1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,bace1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,bace1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,bace1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,bace1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,bace1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,bace1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,bace1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,bace1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,bace1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,bace1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,bace1,0 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+Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,bace1,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,bace1,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,bace1,0 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,bace1,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,bace1,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,bace1,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,bace1,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,bace1,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,bace1,0 +Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,bace1,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,bace1,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,bace1,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,bace1,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,bace1,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,bace1,0 +OC[C@H]3NC(c1n[nH]c2c(O)ncnc12)[C@@H](O)[C@H]3O,bace1,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,bace1,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,bace1,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,bace1,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,bace1,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,bace1,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,bace1,0 +Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,bace1,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,bace1,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,bace1,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,bace1,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,bace1,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,bace1,0 +Nc2nc(O)c1nn(COCCCCCP(O)(O)=O)nc1n2,bace1,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,bace1,0 +OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,bace1,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,bace1,0 +Nc3nc(O)c2[nH]c(Cc1cccs1)nc2n3,bace1,0 +OC[C@@H]3N[C@H](c2cc1nc[nH]c(=O)c1[nH]2)[C@H](O)[C@@H]3O,bace1,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,bace1,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,bace1,0 +Nc3nc(O)c2N=C(Cc1ccsc1)Cc2n3,bace1,0 +Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,bace1,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,bace1,0 +Oc2ncnc3n(C[C@@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,bace1,0 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,bace1,0 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+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,braf,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,braf,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,braf,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,braf,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,braf,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,braf,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,braf,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,braf,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,braf,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,braf,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,braf,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,braf,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,braf,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,braf,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,braf,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,braf,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,braf,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,braf,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,braf,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,braf,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,braf,0 +CC(=O)c3cc(C(=O)N1CC[C@@H](O)C1)c(Nc2ccc(I)cc2F)n3C,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,braf,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,braf,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,braf,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,braf,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,braf,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,braf,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,braf,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,braf,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,braf,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,braf,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,braf,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,braf,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,braf,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,braf,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,braf,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,braf,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,braf,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,braf,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,braf,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,braf,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,braf,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,braf,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,braf,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,braf,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,braf,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,braf,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,braf,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,braf,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,braf,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,braf,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,braf,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,braf,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,braf,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,braf,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,braf,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,braf,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,braf,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,braf,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,braf,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,braf,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,braf,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,braf,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,braf,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,braf,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,braf,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,braf,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,braf,0 +NC2=NC(Cc1ccccc1)CCC2,braf,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,braf,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,braf,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,braf,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,braf,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,braf,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,braf,0 +Nc2nc(CCc1ccccc1)cs2,braf,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,braf,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,braf,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,braf,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,braf,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,braf,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,braf,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,braf,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,braf,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,braf,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,braf,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,braf,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,braf,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,braf,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,braf,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,braf,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,braf,0 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+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,cah2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,cah2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,cah2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,cah2,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,cah2,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cah2,0 +Fc3ccc(C(=O)NOCC1CC1)c(Nc2ccc(I)cc2Cl)c3F,cah2,0 +CC(O)c2cccc(C(/C#N)=C(\N)Sc1ccccc1N)c2,cah2,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cah2,0 +Cn3cc(C(=O)NOCC1CC1)c(Nc2ccc(Br)cc2F)c(F)c3=O,cah2,0 +CC(=O)c3cc(C(=O)N1CC(N)C1)c(Nc2ccc(I)cc2F)n3C,cah2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,cah2,0 +N#C/C(/C(C#N)=c2\[nH]c1ccccc1s2)=c4/[nH]c3ccccc3s4,cah2,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,cah2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cah2,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cah2,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,cah2,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cah2,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,cah2,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cah2,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cah2,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,cah2,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,cah2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,cah2,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,cah2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cah2,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,cah2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,cah2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cah2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,cah2,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,cah2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cah2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,cah2,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,cah2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cah2,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,cah2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,cah2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,cah2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,cah2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,cah2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,cah2,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,cah2,0 +NC3=Nc1ccccc1[C@H]2COC[C@H]23,cah2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cah2,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,cah2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,cah2,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,cah2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,cah2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,cah2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,cah2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,cah2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,cah2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,cah2,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,cah2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,cah2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,cah2,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,cah2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,cah2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,cah2,0 +O=N(=O)c1cccc2cn(N(=O)=O)nc12,cah2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,cah2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,cah2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,cah2,0 +Brc1n[nH]c2c(N(=O)=O)cccc12,cah2,0 +NC2=NC(c1ccccc1)Cc3ccsc23,cah2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,cah2,0 +NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2,cah2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,cah2,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cah2,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cah2,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,cah2,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cah2,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cah2,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,cah2,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,cah2,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,cah2,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,cah2,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cah2,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,cah2,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cah2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,cah2,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cah2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,cah2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,cah2,0 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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,casp3,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,casp3,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,casp3,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,casp3,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,casp3,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,casp3,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,casp3,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,casp3,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,casp3,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,casp3,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,casp3,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,casp3,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,casp3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,casp3,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,casp3,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,casp3,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,casp3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,casp3,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,casp3,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,casp3,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,casp3,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,casp3,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,casp3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,casp3,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,casp3,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,casp3,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,casp3,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,casp3,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,casp3,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,casp3,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,casp3,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,casp3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,casp3,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,casp3,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,casp3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,casp3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,casp3,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,casp3,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,casp3,0 +N[C@@H](CCCNC(=N)NN(=O)=O)C(=O)NC1CCNCC1,casp3,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,casp3,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,casp3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,casp3,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,casp3,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,casp3,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,casp3,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,casp3,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,casp3,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,casp3,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,casp3,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,casp3,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,casp3,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,casp3,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,casp3,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,casp3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,casp3,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,casp3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,casp3,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,casp3,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,casp3,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,casp3,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,casp3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,casp3,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,casp3,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,casp3,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,casp3,0 +CCC[C@@](C)(O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,casp3,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,casp3,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,casp3,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ncc[nH]2,casp3,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,casp3,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,casp3,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2nccs2,casp3,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cscn2,casp3,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,casp3,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +COC(=O)[C@@H]1C[C@H](C(O)=O)O[C@H]1[C@H](CC(C)C)NC(C)=O,casp3,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,casp3,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,casp3,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,casp3,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,casp3,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,casp3,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4ccc(c3ccccc3)cc4,casp3,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,casp3,0 +C[C@@H]5CC[C@]4(C(O)=O)CC[C@]3(C)C(=CC[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@@]23C)[C@@H]4[C@H]5C,casp3,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,casp3,0 +COc4ccc3n(Cc1ccccc1c2ccccc2)c(C)c(CC(=O)NN)c3c4,casp3,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc4ccccc34,casp3,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3,casp3,0 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+Oc2[nH]cnc3c(CC1CCCC1)cnc23,casp3,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,casp3,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,casp3,0 +Cc3oc(c2ccc(c1ccccc1)cc2)nc3CCOc5ccc(CCC(O)=O)c(CNC(=O)Oc4cnccn4)c5,casp3,0 +Cc5cc(OCc4nc(c2cnc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,casp3,0 +COc5ccc(N4C(C(O)=O)C(Cc3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4=O)cn5,casp3,0 +Cc4cc(Oc3cccc(CNC(=O)c2[nH]c1ccc(Cl)cc1c2C)c3)ccc4CCC(O)=O,casp3,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,casp3,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(c4nn(c3ccccc3)nc4CC(O)=O)c5,casp3,0 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,casp3,0 +CCCCOc2ccc(c1ccc(C(O)=O)cc1C)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,casp3,0 +CCCc3cc(c1noc2ccccc12)ccc3OCCCOc5cccc(C4SC(=O)NC4=O)c5,casp3,0 +CCC#CCOc2cc(COc1ccc(Cl)cc1C)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,casp3,0 +OC(=O)Cc3csc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,casp3,0 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+C(COCc1ccccc1)COc6ccc([C@H]3[C@H](Cn2cncn2)CNC[C@@H]3OCc5ccc4ccccc4c5)cc6,casp3,0 +C[C@H](NC(CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O,casp3,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c4ccc3ccccc3c4)CC(=O)N5,casp3,0 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,casp3,0 +CCn4c(c1nonc1N)nc5cnc(Oc3cccc(NC(=O)c2ccc(N(C)C)cc2)c3)cc45,casp3,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4cnccn4)N5,casp3,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccn4)N5,casp3,0 +Cc3c(c1ccnc(N)n1)sc4ccc(C(N)c2cccc(O)c2)cc34,casp3,0 +C5CN(c4nc(NC2CCc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,casp3,0 +C5CN(c4nc(NC1CCc2ccccc12)nc(Nc3ccncc3)n4)CCN5,casp3,0 +C5CN(c4nc(Nc1ccncc1)nc(OC3Cc2ccccc2C3)n4)CCN5,casp3,0 +CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OC[C@@H]2CCCNC2)c34,casp3,0 +C5CN(c4nc(NC2Cc1ccccc1C2)cc(Nc3ccncc3)n4)CCN5,casp3,0 +C5CN(c4cc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,casp3,0 +COc5ccc4CN[C@@H](C(=O)Nc2ccc(c1cn[nH]c1)cc2OCC3CCN(C)CC3)Cc4c5,casp3,0 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+c1nc(c2c(n1)n(cn2)C3[C@@H]([C@@H]([C@H](O3)/C=N/O)O)O)N,casp3,0 +c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)C=O)C=O)N,casp3,0 +c1cnc(c2c1n(cn2)C3C=C(C(C3O)O)CO)N,casp3,0 +c1nc(c2c(n1)n(cn2)C3C(C(C(C3F)CO)O)O)N,casp3,0 +Oc5ccc4c1cc(O)c(O)cc1n(C(=O)c3ccc(c2ccccc2)cc3)c4c5O,casp3,0 +Oc5ccc4c1cc(O)c(O)cc1n(C(=O)c3ccc2ccccc2c3)c4c5O,casp3,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3cccc(OCCN2CCCC2)c3)nnc4c5,casp3,0 +CC(COc4cccc(Nc3nnc2cc(c1c(C)cccc1C)cc(C)c2n3)c4)N5CCN(C)CC5,casp3,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccnc(OCCN2CCCC2)c3)nnc4c5,casp3,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3cccc(OCCN2CCOCC2)c3)nnc4c5,casp3,0 +Cc1cccc(C)c1c4cc(C)c3nc(Nc2ccncc2)nnc3c4,casp3,0 +CS(=O)(=O)c4ccc(C(=O)n2c1cc(O)c(O)cc1c3ccc(O)c(O)c23)cc4,casp3,0 +CNS(=O)(=O)c5ccc4[nH]c(=O)\c(=C/c2[nH]c1CCCCc1c2CCC(=O)N3CCN(C)CC3)c4c5,casp3,0 +COc5cc(c3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NC(=O)CC(C)(C)c6ccccc6,casp3,0 +CONC(=O)c6cn(c2ccc1CCCc1c2)c5nc(Nc4ccc(C3CCN(CC(O)=O)CC3)cc4)ncc5c6=O,casp3,0 +Cc5cn(c4cc(NC(=O)c3ccc(C)c(\C=C\n1cnc2cncnc12)c3)cc(C(F)(F)F)c4)cn5,casp3,0 +CC5CC=C(c3nn(C2=CCCC(C(=O)NCc1ccc(P(O)(O)=O)c(P(O)(O)=O)c1)=C2)c4ncnc(N)c34)C=C5,casp3,0 +CN7CCN(c6ccc(Nc5ncc4c(=O)n(c1c(Cl)cccc1Cl)c3nc2ccccc2n3c4n5)cc6)CC7,casp3,0 +Oc5ccc4c1cc(O)c(O)cc1n(Cc3ccc(S(=O)(=O)c2ccccc2)cc3)c4c5O,casp3,0 +Fc3ccc(NC(=O)c1n[nH]cc1NC(=O)C2CCCCC2)cc3,cdk2,1 +NC(=O)Nc3cccc4c2[nH]nc(C1CC1)c2c(=O)c34,cdk2,1 +C[C@H](C(=O)Nc2cc(C1CC1)n[nH]2)c4ccc(N3CC[C@@H](O)C3=O)cc4,cdk2,1 +OCCOCCNS(=O)(=O)c4ccc(/N=C/c2c(O)[nH]c3ccc1ncsc1c23)cc4,cdk2,1 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4ncccc34,cdk2,1 +NCCCn4nc(C(N)=O)c3CCc2cnc(Nc1ccccc1)nc2c34,cdk2,1 +O=C(Cc2ccc(Cc1cccs1)cc2)Nc4cc(C3CC3)[nH]n4,cdk2,1 +CC(C)n3cnc4c(Nc2ccc(c1ccccc1)cc2)nc(N(CCO)CCO)nc34,cdk2,1 +O=C(c1ccccc1)c3c[nH]c2nncc2c3OC4CCCCC4,cdk2,1 +OC4CCC(c1n[nH]cc1c3ccnc(NC2CCCC2)n3)CC4,cdk2,1 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4c[nH]nc34,cdk2,1 +CNC(=O)c4ccc(Nc3nccc(c2cnc(C1CC1)n2C(C)C)n3)cc4,cdk2,1 +COc4cc(Nc3ncc2c(C)nc(c1ccccc1)n2n3)cc(OC)c4OC,cdk2,1 +O=C(Cc2ccc1[nH]cnc1c2)Nc4ncc(C3CCC3)s4,cdk2,1 +CCN4CCN(CCCC(=O)Nc2n[nH]c3nc(c1ccc(O)cc1)c(Br)cc23)CC4,cdk2,1 +O=C(Cc1cccc2cnccc12)Nc4ncc(C3CCC3)s4,cdk2,1 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)Cc2ccc(N1CCCC1)cc2)c3C4,cdk2,1 +COc4ccc3cnc(Nc2ccc(N1CCOCC1)cc2)nc3c4C(C)C,cdk2,1 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(C(=O)NC2CC2)cc3)n4,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3C(=C)CCC3=O)cc4,cdk2,1 +Cc1nc(N)sc1c3ccnc(Nc2cccc(N(=O)=O)c2)n3,cdk2,1 +NC(=O)c2nn(c1ccccn1)c4c2CCc3n[nH]cc34,cdk2,1 +C4CCC(Oc3nccc(c2cnc(Nc1ccccn1)s2)n3)CC4,cdk2,1 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(c2ccc(OC)c(OC)c2)nc(O)c34,cdk2,1 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCCc1c[nH]cn1)cc23)cc4,cdk2,1 +Oc4ccc(c3cc2[nH]nc(C(=O)NC1CC1)c2cc3Br)cc4,cdk2,1 +O=c2nc(NCc1cccs1)s\c2=C/c4ccc3ncccc3c4,cdk2,1 +CC(C)n3cnc4c(NCc2ccc(c1cccs1)cc2)nc(N(CCO)CCO)nc34,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3CCCS3(=O)=O)cc4,cdk2,1 +Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3,cdk2,1 +NS(=O)(=O)c3ccc(Nc2cc(c1ccc(N(=O)=O)cc1)[nH]n2)cc3,cdk2,1 +NC(=O)N3Cc2n[nH]c(NC(=O)Cc1ccccc1)c2C3,cdk2,1 +CCN(CC)c3cc(Nc1ccc(S(N)(=O)=O)cc1)n2ncnc2n3,cdk2,1 +N[C@H](CNc3ncc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +CCCCOc2c(C(=O)c1c(F)cc(C)cc1F)c[nH]c3nncc23,cdk2,1 +COc3ccc(c\1n[nH]c(=O)c/1=N\Nc2cccc(OC)c2)cc3,cdk2,1 +Oc3ccc(Nc2c(c1ccccc1N(=O)=O)c(=O)[nH]c2=O)cc3Cl,cdk2,1 +CN(C)C[C@H](O)COc3ccc(Nc2cc(N(CC#N)c1cc(C)ccc1Cl)ncn2)cc3,cdk2,1 +CCc3nc(O)c2c(CC)nn(c1c(Cl)cc(Cl)cc1Cl)c2n3,cdk2,1 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(S(=O)(=O)CCCN2CCOCC2)cc3)n4,cdk2,1 +O=C(Nc2ncnc3oc(c1cccnc1)cc23)C4CCCC4,cdk2,1 +CC(C)n3cnc4c(NCc2ccc1OCOc1c2)nc(N(CCO)CCO)nc34,cdk2,1 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4ccncc34,cdk2,1 +O=C(Nc2n[nH]c3cc(c1ccco1)ccc23)C4CC4,cdk2,1 +COc3ccc(c\1n[nH]c(=O)c/1=N\Nc2cccnc2)cc3,cdk2,1 +NC(=O)c2nn(c1ccccn1)c4c2ccc3[nH]ncc34,cdk2,1 +O=C(Nc2n[nH]c3cc(c1ccc[nH]1)ccc23)C4CC4,cdk2,1 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCCCn1ccnc1)cc23)cc4,cdk2,1 +O=c2nc(NCc1ccccc1)s\c2=C/c3c[nH]c4ncccc34,cdk2,1 +CCNc4nc(C)c(c3ccnc(Nc2ccc(N1CCOCC1)cc2)n3)s4,cdk2,1 +NC(=O)c2nn(c1cccnc1)c4c2ccc3[nH]ncc34,cdk2,1 +Cc3cc(C)cc(Nc2nccc(c1nc(C)cs1)n2)c3,cdk2,1 +O=C(Cc2ccc(c1cccs1)cc2)Nc4cc(C3CC3)[nH]n4,cdk2,1 +Brc3ccc(C(=O)Nc2cc(C1CCCC1)[nH]n2)cc3,cdk2,1 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4[nH]nnc34,cdk2,1 +CCCCn2c(=O)ccc3cnc(Nc1ccccc1)nc23,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3CC(=O)NC3=O)cc4,cdk2,1 +CC(C)Nc2cc(NC1CCC(N)CC1)nc3c(C#N)cnn23,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3C(=O)CNC3=O)cc4,cdk2,1 +Brc3ccc(C(=O)Nc2cc(C1CCC1)[nH]n2)cc3,cdk2,1 +Cc4cc(CNc3ncc(Br)c(Nc2cc(C1CC1)[nH]n2)n3)on4,cdk2,1 +COc1ccnc4c1c(c2ccnc(N)n2)c3ccnc(N)n34,cdk2,1 +Cc4cc3ncn(CC(=O)Nc2ncc(C1CCC1)s2)c3cc4C,cdk2,1 +OCCCNc3cc(c2ncnc(Nc1cccc(Cl)c1)n2)ccn3,cdk2,1 +COCCN(C)S(=O)(=O)c4ccc(Nc3nccc(c1cnc(C)n1C2CC2)n3)cc4,cdk2,1 +CC(C)(C)c3ncc(CSc2cnc(NC(=O)Cc1ccccc1)s2)o3,cdk2,1 +Nc4nc(O)c(Cc3nn2c(COc1ccc(Cl)cc1)nnc2s3)s4,cdk2,1 +N[C@H](CNc3nnc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)Nc1c(F)cccc1F)s2)o3,cdk2,1 +O=C(Nc2n[nH]c3cc(c1cccs1)ccc23)C4CC4,cdk2,1 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(CCc1ccncc1)c23)cc4,cdk2,1 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3CCCCC3=O)cc4,cdk2,1 +CC(C)(C)c3cnc(CSc2cnc(NC1CCC(O)CC1)s2)o3,cdk2,1 +O=C(Cc1ccccc1)Nc3ncc(C2CCC2)s3,cdk2,1 +O=C(Cc1ccccc1)Nc3ncc(C2CCCC2)s3,cdk2,1 +O=C(Cc1c[nH]c2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,1 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(/C=C/c1ccc(O)cc1)c23)cc4,cdk2,1 +COc1ccccc1c4c(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)c(=O)[nH]c4=O,cdk2,1 +O=C(Nc2n[nH]c3cc(c1ccsc1)ccc23)C4CC4,cdk2,1 +COCCNS(=O)(=O)c3ccc(Nc2nccc(c1cnc(C)n1C(C)C)n2)cc3,cdk2,1 +O=C(Nc2ncnc3oc(c1cccnc1)cc23)C4CC4,cdk2,1 +O=C(Cn1ccc2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,1 +C[C@H](Nc2nc(Nc1cc(C)[nH]n1)cnc2C#N)c3ccc(F)cn3,cdk2,1 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)c1ccccc1)s2)o3,cdk2,1 +CC(C)CC2Cc1c[nH]nc1c3c[nH]nc23,cdk2,1 +CNCCN(C)C(=O)c3cc(Sc2cnc(Nc1cccc(Br)n1)s2)ccc3C,cdk2,1 +Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NCC3CC3,cdk2,1 +CC(=O)Nc3nc(Cc1nnc(SCC(=O)NN)n1NC(=O)c2ccc(Cl)cc2)cs3,cdk2,1 +CCCOc2ccnc3[nH]cc(c1ccnc(N)n1)c23,cdk2,1 +CSc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(C2CC2)nc(O)c34,cdk2,1 +CCC3CC(C(=O)Nc2ncc(SCc1ncc(C(C)(C)C)o1)s2)CCN3,cdk2,1 +Brc3ccc(C(=O)Nc2cc(C1CC1)[nH]n2)cc3,cdk2,1 +CC(C)C(=O)Nc2ncc(S(=O)(=O)Cc1ncc(C(C)(C)C)o1)s2,cdk2,1 +Cc4nc3ccc(CC(=O)Nc2ncc(C1CCC1)s2)cc3s4,cdk2,1 +C[C@H](Nc2nc(Nc1cc(C)[nH]n1)cnc2C#N)c3ncc(F)cn3,cdk2,1 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)Cc1ccc(CNC(CO)CO)cc1)s2)o3,cdk2,1 +CC(C)c2cc(NC(=O)c1ccc(Br)cc1)n[nH]2,cdk2,1 +CCOc2nc(NC(=O)Cc1cc(OC)ccc1OC)cc(N)c2C#N,cdk2,1 +Brc3cc2c(NC(=O)C1CC1)n[nH]c2nc3c4cccs4,cdk2,1 +O=C(Cc2ccc(OCCN1CCCC1)cc2)Nc4cc(C3CC3)[nH]n4,cdk2,1 +CC(=O)Nc3ncc(SCc2ncc(c1ccccc1)o2)s3,cdk2,1 +OCC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2,cdk2,1 +NC(=O)c1nn(CC(F)(F)F)c3c1CCc2n[nH]cc23,cdk2,1 +C1CC1Nc4nccc(c2cnn3ncccc23)n4,cdk2,1 +CCCCOc2c(S(=O)(=O)c1ccccc1)c[nH]c3nncc23,cdk2,1 +COc1ccncc1c\2n[nH]c(=O)c/2=N\Nc3ccccc3,cdk2,1 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)OCc1ccccc1)s2)o3,cdk2,1 +CCCCc2c(c1ccc(O)cc1)[nH]c3nccnc23,cdk2,1 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,cdk2,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,cdk2,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,cdk2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,cdk2,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,cdk2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,cdk2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,cdk2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,cdk2,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,cdk2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,cdk2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,cdk2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,cdk2,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,cdk2,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,cdk2,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,cdk2,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cdk2,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,cdk2,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cdk2,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccc(OCCN2CCCC2)cc3)nnc4c5,cdk2,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cdk2,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,cdk2,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,cdk2,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cdk2,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,cdk2,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cdk2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,cdk2,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,cdk2,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,cdk2,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cdk2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cdk2,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,cdk2,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,cdk2,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cdk2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,cdk2,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,cdk2,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,cdk2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,cdk2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,cdk2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,cdk2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,cdk2,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,cdk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,cdk2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,cdk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cdk2,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,cdk2,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cdk2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cdk2,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,cdk2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,cdk2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cdk2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,cdk2,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cdk2,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,cdk2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,cdk2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,cdk2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,cdk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,cdk2,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,cdk2,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,cdk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,cdk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,cdk2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,cdk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,cdk2,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,cdk2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,cdk2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,cdk2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,cdk2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cdk2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,cdk2,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,cdk2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,cdk2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,cdk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,cdk2,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,cdk2,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,cdk2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,cdk2,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,cdk2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,cdk2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cdk2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,cdk2,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,cdk2,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,cdk2,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cdk2,0 +NC2=NC(Cc1ccccc1)CCC2,cdk2,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,cdk2,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,cdk2,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,cdk2,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,cdk2,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,cdk2,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,cdk2,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,cdk2,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,cdk2,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,cdk2,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cdk2,0 +CCC(CC)C(NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C(O)=O)C[C@H]1NC(N)=N,cdk2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,cdk2,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,cdk2,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,cdk2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,cdk2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,cdk2,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,cdk2,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,cdk2,0 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+Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,cp2c9,0 +Oc2ncnc3n(C[C@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,cp2c9,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,cp2c9,0 +Nc3nc(O)c2N=C(NCc1ccsc1)Cc2n3,cp2c9,0 +Nc2nc(O)c1ncn(CCCCCP(O)(=O)CP(O)(O)=O)c1n2,cp2c9,0 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,cp2c9,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,cp2c9,0 +Cc2nc1c(O)[nH]cnc1c2[C@@H]3N[C@H](CO)[C@H](O)C3O,cp2c9,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,cp2c9,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,cp2c9,0 +Nc2nc(O)c1nnn(COCCCCP(O)(O)=O)c1n2,cp2c9,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,cp2c9,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,cp2c9,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(C(=O)OCc3ccccc3)CCC4C(O)=O)c5,cp2c9,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,cp2c9,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(c4nn(c3ccccc3)nc4CC(O)=O)c5,cp2c9,0 +CCO[C@@H](Cc4ccc(OC/C=C/c3cc(CCc1ccccc1)cc(CCc2ccccc2)c3)cc4)C(O)=O,cp2c9,0 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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,cp3a4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,cp3a4,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,cp3a4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,cp3a4,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,cp3a4,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,cp3a4,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,cp3a4,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,cp3a4,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cp3a4,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,cp3a4,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,cp3a4,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cp3a4,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,cp3a4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,cp3a4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,cp3a4,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,cp3a4,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,cp3a4,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,cp3a4,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,cp3a4,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,cp3a4,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,cp3a4,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,cp3a4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,cp3a4,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,cp3a4,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,cp3a4,0 +COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,cp3a4,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,cp3a4,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,cp3a4,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,cp3a4,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,cp3a4,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,cp3a4,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,cp3a4,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,cp3a4,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,cp3a4,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,cp3a4,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,cp3a4,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,cp3a4,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,cp3a4,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,cp3a4,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cp3a4,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cp3a4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,cp3a4,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,cp3a4,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,cp3a4,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,cp3a4,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cp3a4,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cp3a4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,cp3a4,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,cp3a4,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,cp3a4,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,cp3a4,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,cp3a4,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cp3a4,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cp3a4,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,cp3a4,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cp3a4,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,cp3a4,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,cp3a4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,cp3a4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cp3a4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,cp3a4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,cp3a4,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,cp3a4,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,cp3a4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,cp3a4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,cp3a4,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,cp3a4,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,cp3a4,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,cp3a4,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,cp3a4,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,cp3a4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,cp3a4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,cp3a4,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,cp3a4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,cp3a4,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,cp3a4,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,cp3a4,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,cp3a4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,cp3a4,0 +NCc2cccc(NC(=N)c1ccccn1)c2,cp3a4,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,cp3a4,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,cp3a4,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cp3a4,0 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+COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,csf1r,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,csf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,csf1r,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,csf1r,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,csf1r,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,csf1r,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,csf1r,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,csf1r,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,csf1r,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,csf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,csf1r,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,csf1r,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,csf1r,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,csf1r,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,csf1r,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,csf1r,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,csf1r,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,csf1r,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,csf1r,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,csf1r,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,csf1r,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,csf1r,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,csf1r,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,csf1r,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,csf1r,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,csf1r,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,csf1r,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,csf1r,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,csf1r,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,csf1r,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,csf1r,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,csf1r,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,csf1r,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,csf1r,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,csf1r,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,csf1r,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,csf1r,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,csf1r,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,csf1r,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,csf1r,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,csf1r,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,csf1r,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,csf1r,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,csf1r,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,csf1r,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,csf1r,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,csf1r,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,csf1r,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,csf1r,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,csf1r,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,csf1r,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,csf1r,0 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+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,cxcr4,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,cxcr4,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cxcr4,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,cxcr4,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,cxcr4,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cxcr4,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cxcr4,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,cxcr4,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,cxcr4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,cxcr4,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cxcr4,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,cxcr4,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,cxcr4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,cxcr4,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,cxcr4,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,cxcr4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,cxcr4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,cxcr4,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,cxcr4,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,cxcr4,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,cxcr4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,cxcr4,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,cxcr4,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,cxcr4,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,cxcr4,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cxcr4,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,cxcr4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,cxcr4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,cxcr4,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,cxcr4,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,cxcr4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,cxcr4,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,cxcr4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,cxcr4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,cxcr4,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,cxcr4,0 +CC1CC(N)=Nc2ccccc12,cxcr4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,cxcr4,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,cxcr4,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cxcr4,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,cxcr4,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,cxcr4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,cxcr4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,cxcr4,0 +NC3=Nc1ccccc1[C@H]2COC[C@H]23,cxcr4,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cxcr4,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cxcr4,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cxcr4,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cxcr4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cxcr4,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,cxcr4,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,cxcr4,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,cxcr4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cxcr4,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cxcr4,0 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+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,def,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,def,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,def,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,def,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,def,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,def,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,def,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,def,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,def,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,def,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,def,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,def,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,def,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,def,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,def,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,def,0 +Cn2cc(C(N)=O)c(Nc1ccc(I)cc1F)cc2=O,def,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,def,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,def,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,def,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,def,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,def,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,def,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,def,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,def,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,def,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,def,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,def,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,def,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,def,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,def,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,def,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,def,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,def,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,def,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,def,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,def,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,def,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,def,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,def,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,def,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,def,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,def,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,def,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,def,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,def,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,def,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,def,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,def,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,def,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,def,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,def,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,def,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,def,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,def,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,def,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,def,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,def,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,def,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,def,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,def,0 +N[C@@H](CCCNC(=N)NN(=O)=O)C(=O)NC1CCNCC1,def,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,def,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,def,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,def,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,def,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,def,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,def,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,def,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,def,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,def,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,def,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,def,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,def,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,def,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,def,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,def,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,def,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,def,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,def,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,def,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,def,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,def,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,def,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,def,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,def,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,def,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,def,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,def,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,def,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,def,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,def,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,def,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,def,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,dpp4,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,dpp4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,dpp4,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,dpp4,0 +COc4cc3c(Nc2ccc(Oc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dpp4,0 +COc4cc3c(Nc2ccc(Sc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dpp4,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,dpp4,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,dpp4,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dpp4,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,dpp4,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,dpp4,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,dpp4,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,dpp4,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,dpp4,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,dpp4,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,dpp4,0 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+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,dpp4,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,dpp4,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,dpp4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,dpp4,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,dpp4,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,dpp4,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,dpp4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,dpp4,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,dpp4,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,dpp4,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,dpp4,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,dpp4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,dpp4,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,dpp4,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,dpp4,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,dpp4,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,dpp4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,dpp4,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,dpp4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,dpp4,0 +NCc2cccc(NC(=N)c1ccccn1)c2,dpp4,0 +CN2CCC(N(C)Cc1cc(Cl)ccc1N(=O)=O)CC2,dpp4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,dpp4,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,dpp4,0 +NC2=NC(c1ccccc1)Cc3sccc23,dpp4,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,dpp4,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,dpp4,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dpp4,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dpp4,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,dpp4,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dpp4,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,dpp4,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,dpp4,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dpp4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,dpp4,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,dpp4,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dpp4,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,dpp4,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,dpp4,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dpp4,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,dpp4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,dpp4,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,dpp4,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,dpp4,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,dpp4,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,dpp4,0 +CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,dpp4,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,dpp4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,dpp4,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)C=C,dpp4,0 +CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,dpp4,0 +Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,dpp4,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,dpp4,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c1ccccc1)cccc2n3Cc4ccccc4,dpp4,0 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+Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,dpp4,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,dpp4,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,dpp4,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,dpp4,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,dpp4,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,dpp4,0 +OC[C@H]3CN(Cc1n[nH]c2c(O)ncnc12)CC3O,dpp4,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,dpp4,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,dpp4,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,dpp4,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,dpp4,0 +Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,dpp4,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,dpp4,0 +Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,dpp4,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,dpp4,0 +COc2[nH]cnc3c([C@@H]1N[C@H](CO)[C@H](O)C1O)cnc23,dpp4,0 +OC[C@@H]3N[C@H](c2cc1nc[nH]c(=O)c1[nH]2)[C@H](O)[C@@H]3O,dpp4,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,dpp4,0 +NC(=O)c2[nH]nc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2N,dpp4,0 +Nc3nc(O)c2N=C(NCc1ccsc1)Cc2n3,dpp4,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,dpp4,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,dpp4,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,dpp4,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,dpp4,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,dpp4,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,dpp4,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CCl)[C@H]3O,dpp4,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,dpp4,0 +Nc3nc(O)c2nc(N)n(Cc1ccco1)c2n3,dpp4,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,dpp4,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,dpp4,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,dpp4,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,dpp4,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,dpp4,0 +Cc4cc(CNC(=O)c3cc(c2ccc(c1ccccc1)cc2)n(C)n3)ccc4OC(C)(C)C(O)=O,dpp4,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,dpp4,0 +Cc5ccc(OC(=O)N(CC(O)=O)Cc4cccc(OCc3nc(c2ccc(c1ccccc1)cc2)oc3C)c4)cc5,dpp4,0 +COC(=O)C5Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)cc4OC5=O,dpp4,0 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+Cc3c(C(=O)c1ccc(Cl)cc1)c2ccc(OC(F)(F)F)cc2n3Cc5cccc(OC4(C(O)=O)CCC4)c5,dpp4,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(C(=O)OCc3ccccc3)CCC4C(O)=O)c5,dpp4,0 +CCCc3cc(C(=O)c2ccc1ccccc1c2)ccc3OCCCn4ccc5cc(OC(C)(C)C(O)=O)ccc45,dpp4,0 +Cc2nc(c1ccc(C(F)(F)F)cc1)sc2C(=O)NCCc3ccc(OC(C)(C)C(O)=O)cc3,dpp4,0 +CCO[C@@H](Cc4ccc(OC/C=C/c3cc(c1ccccc1)cc(c2ccccc2)c3)cc4)C(O)=O,dpp4,0 +CCO[C@@H](Cc4ccc(OC/C=C/c3cc(OC(=O)c1ccccc1)cc(OC(=O)c2ccccc2)c3)cc4)C(O)=O,dpp4,0 +CC(C)COC(=O)N4CCC(C(O)=O)=C(CCc3ccc(OCCc2nc(c1ccccc1)oc2C)cc3)C4,dpp4,0 +C/C(=N\OCc1ccc(F)cc1)C(Cc4ccc(OCCc3nc(c2ccccc2)oc3C)cc4)C(O)=O,dpp4,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(CN(CC(O)=O)Cc4ccc3OCOc3c4)cc5,dpp4,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(CN(CC(O)=O)Cc4cccc(Oc3ccccc3)c4)cc5,dpp4,0 +CC(C)(Sc4ccc(CCN(CCc2ccc(c1ccccc1)cc2)C(=O)NC3CCCCC3)cc4)C(O)=O,dpp4,0 +CCO[C@@H](Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)c5ccsc45)C(O)=O,dpp4,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc3cccc4ccccc34)c5,dpp4,0 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+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,drd3,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(Oc1ccccc1)c2c3C)cc4)cc5)C(O)=O,drd3,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc1ccc(F)cc1[nH]2)cc3)cc4)C(=O)NC(=O)NC5=O,drd3,0 +ONC(=O)C4(S(=O)(=O)c3ccc(N2CCC(c1ccc(Cl)cc1)CC2)cc3)CCOCC4,drd3,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,drd3,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1ccccn1)CC2)CC3)cc4)CCOCC5,drd3,0 +OC(=O)C(CCn2c(=O)c1ccccc1c2=O)S(=O)(=O)c5ccc(c4nc3cc(F)ccc3[nH]4)cc5,drd3,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,drd3,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C(C)C,drd3,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(c1ccoc1)c2c3C)cc4)cc5)C(O)=O,drd3,0 +COc4ccc(CNC(=O)c3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,drd3,0 +CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(c1ccccc1)c2c3C)cc4)cc5)C(O)=O,drd3,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,drd3,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,drd3,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc(Oc2ccccc2)cc3)cc4)C(=O)N5,drd3,0 +COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,drd3,0 +ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,drd3,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3ccccc3c4)C(=O)NO,drd3,0 +COc4ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc2ccc1ccccc1c2)CC3)cc4,drd3,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,drd3,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cnc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,drd3,0 +C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc2ccc(c1ccccc1)c(C)c2)CC(=O)NO)C(C)(C)C)c3ccccc3,drd3,0 +ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,drd3,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,drd3,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,drd3,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,drd3,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,drd3,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,drd3,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,drd3,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,drd3,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,drd3,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,drd3,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,drd3,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,drd3,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,drd3,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,drd3,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,drd3,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,drd3,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,drd3,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,drd3,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,drd3,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,drd3,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,drd3,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,drd3,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,drd3,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,drd3,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,drd3,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,drd3,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,drd3,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,drd3,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,drd3,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,drd3,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,drd3,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,drd3,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,drd3,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,drd3,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,drd3,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,drd3,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,drd3,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,drd3,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,drd3,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,drd3,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,drd3,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,drd3,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,drd3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,drd3,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,drd3,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,drd3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,drd3,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,drd3,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,drd3,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,drd3,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,drd3,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,drd3,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,drd3,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,drd3,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,drd3,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,drd3,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,drd3,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,drd3,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,drd3,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,drd3,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,drd3,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,drd3,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,drd3,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,drd3,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,drd3,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,drd3,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,drd3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,drd3,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,drd3,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,drd3,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,drd3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,drd3,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,drd3,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,drd3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,drd3,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,drd3,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,drd3,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,drd3,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,drd3,0 +NC2=NC(c1ccco1)Cc3ccccc23,drd3,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,drd3,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,drd3,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,drd3,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,drd3,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,drd3,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,drd3,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,drd3,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,drd3,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,drd3,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,drd3,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,drd3,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,drd3,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,drd3,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,drd3,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,drd3,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,drd3,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,drd3,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,drd3,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,drd3,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,drd3,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,drd3,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,drd3,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,drd3,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,drd3,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,drd3,0 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+CC[C@@]24C[C@H](O)[C@](O)(c1ccccc1)C[C@H]2CCc3cc(O)ccc34,drd3,0 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(N(=O)=O)c1)cc23,drd3,0 +COc4c(O)ccc5o\c(=C/c1cccc(C)c1)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,drd3,0 +CC6(C)CC[C@]5(C(O)=O)CC[C@]4(C)C(=CC[C@@H]3[C@@]2(C)CC[C@H](OCc1ccc(C(O)=O)cc1)C(C)(C)[C@@H]2CC[C@]34C)[C@@H]5C6,drd3,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3oc2ccccc2c3Cc4ccccc4)cc5)cc6,drd3,0 +Cc5sc(Cc1ccccc1)c(c4ccc(c3ccc(OS(=O)(=O)c2ccc(C(O)=O)c(O)c2)cc3)cc4)c5C,drd3,0 +OC(=O)c5ccc(S(=O)(=O)Oc4ccc(c3ccc(c1coc2ccccc12)cc3)cc4)cc5O,drd3,0 +Fc5ccc4CCN(c3cccc(c2ccc(CN1CC(=O)NS1(=O)=O)cc2)c3)c4c5,drd3,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c4ccc(c3cc(Br)c(O)c(Br)c3)cc4,drd3,0 +OC(=O)COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5C6CCCC6,drd3,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)cc6C7CCCC7,drd3,0 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,drd3,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c5ccc(c4ccc(OCn3cnnn3)cc4)cc5,drd3,0 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+CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cccc(c4[nH]3)N(=O)=O,drd3,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)C#N)Oc3ccc(c(c3)C(=O)O)C(=O)O,drd3,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)Cl)Oc3ccc(c(c3)C(=O)O)C(=O)O,drd3,0 +COc1ccnc(c1)C(=O)Nc2c(cccc2F)Oc3ccc(c(c3)C(=O)O)C(=O)O,drd3,0 +CN(C)CCn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4,drd3,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)C(F)(F)F)Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +Cc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cccc(c3)N(=O)=O)Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)Cl)Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)N(=O)=O)Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +c1cc(c(c(c1)F)NC(=O)c2cc(ccn2)Cl)Oc3ccc(c(c3)C(=O)O)C(=O)O,drd3,0 +c1ccc2cc(c(cc2c1)NC(=O)c3ccccn3)Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +COc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,drd3,0 +c1ccc(c(c1)NC(=O)c2cccc(c2)N(=O)=O)Oc3ccc(c(c3)C(=O)O)C(=O)O,drd3,0 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+Cc5c(c2cn(C)c3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,drd3,0 +COc5cccc(c3cccc4c(c2nc1ccc(F)cc1c(C(O)=O)c2C)cn(C)c34)c5,drd3,0 +Cc5c(N1CCc2c1cccc2c3ccccc3)nc4ccc(F)cc4c5C(O)=O,drd3,0 +OC(=O)c4c3SCc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,drd3,0 +COc5cccc(c4ccc1c(CCc3c1nc2ccc(F)cc2c3C(O)=O)n4)c5,drd3,0 +OC(=O)c4c3CSc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,drd3,0 +Cc5c(n2ccc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,drd3,0 +OC(=O)c4c3COc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,drd3,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cccnc3c4C(O)=O,drd3,0 +Cc5c(n2cnc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,drd3,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccccc34,drd3,0 +Cc4c(OCc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ncccc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(c1ccccc1)cc2)nc3ccccc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(C1CCCCC1)cc2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ccncc3c4C(O)=O,drd3,0 +OC(=O)c4c3CCc2nc(c1ccccc1)ccc2c3nc5ccc(F)cc45,drd3,0 +Cc4c(Oc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +OC(=O)c4c3CCc2c(Oc1ccccc1)cccc2c3nc5ccc(F)cc45,drd3,0 +Cc4c(Nc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)CCC3,drd3,0 +Cc4c(c2cccc(Oc1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cnccc3c4C(O)=O,drd3,0 +Cc4c(c2ccc(Oc1ccccc1)cc2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +COc5cc3N(c2nc1ccc(F)cc1c(C(O)=O)c2C)CCc3c(c4ccccc4)c5,drd3,0 +OC(=O)c4c3CCc2nc(c1ccccc1)ncc2c3nc5ccc(F)cc45,drd3,0 +Cc4c(c2ccc(c1ccccc1)s2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)COC3,drd3,0 +Cc4c(c2ccc1ccccc1c2)nc3ccc(F)cc3c4C(O)=O,drd3,0 +CN(c2cccc(c1ccccc1)c2)c4nc3ccc(F)cc3c(C(O)=O)c4C,drd3,0 +OC(=O)c4c3CCc2cc(c1ccoc1)ccc2c3nc5ccc(F)cc45,drd3,0 +OC(=O)C3=C(C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F)COC3,drd3,0 +OC(=O)c1sccc1C(=O)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F,drd3,0 +C6C[C@H](c3ccc(OCc2nc(c1ccccc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,drd3,0 +COc5cccc(CN(C1CC1)C(=O)C4=C(c3ccc(CCCOc2c(F)ccc(F)c2Cl)cc3)CCNC4)c5C,drd3,0 +C6C[C@H](c3ccc(OCc2nc(c1cccnc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,drd3,0 +C5C[C@H](c2ccc(OCCOCCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,drd3,0 +C(CCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COCc5ccccc5,drd3,0 +O=C(CCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,drd3,0 +COc1ccccc1COCCCOc5ccc(N4[C@@H](COc3ccc2ccccc2c3)CNCC4=O)cc5,drd3,0 +COc1ccccc1COCCCOc5ccc(N4[C@H](COc3ccc2CCCNc2c3)CNCC4=O)cc5,drd3,0 +C5C[C@H](c2ccc(COCCOCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,drd3,0 +COc1ccccc1COCCCOc5ccc(C2CCNCC2OCc4cccc3CCCNc34)cc5,drd3,0 +C(CCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COc5ccccc5,drd3,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3cccnc3c4)cc5,drd3,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cc5,drd3,0 +C5C[C@H](c2ccc(OCCOCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,drd3,0 +C(COCc1ccccc1)COc6ccc([C@H]3[C@H](Cn2cncn2)CNC[C@@H]3OCc5ccc4ccccc4c5)cc6,drd3,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3CCCNc3c4)cc5,drd3,0 +COc1ccccc1COCCCOc5ccc(N4[C@@H](COc3ccc2cccnc2c3)CNCC4=O)cc5,drd3,0 +CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1cccc2ccccc12,drd3,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cn5,drd3,0 +CCCc3nc(c1cccnc1)cn4c(CC(=O)NC(CC2CCCCC2)C(=O)C(F)(F)C(=O)NCC)nnc34,drd3,0 +O=C(OCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,drd3,0 +CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N3CCOCC3,drd3,0 +O=C(OCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5cccnc5,drd3,0 +CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)c3c(C)ccc(NC(=O)CSc2ccccc2)c3C,drd3,0 +COc1ccccc1COCCCOc5ncc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cn5,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccccc3[nH]4,drd3,0 +CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)c3cc(NC(=O)Cc2ccccc2)ccc3C,drd3,0 +COc1ccccc1COCCCOc4ccc(N3[C@@H](COCc2ccc(Cl)c(C(F)(F)F)c2)CNCC3=O)cc4,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4nc3ccccc3[nH]4,drd3,0 +C(COCc1ccccn1)COc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3ccccc3c4)cc5,drd3,0 +C(COCc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COc5ccccc5,drd3,0 +C5C[C@H](c2ccc(COCCOc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccc[nH]c3n4,drd3,0 +CCc1nc(N)nc(N)c1c4ccc3O[C@@](C)(c2ccccc2)C(=O)N(CCNC(C)=O)c3c4,drd3,0 +CCCc4nc(c1cccnc1)cn5c(CC(=O)N[C@@H](CC2CCCCC2)C(O)C3CCCCC3)nnc45,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]4Cc3ccccc3CN4,drd3,0 +CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C,drd3,0 +CNC[C@H](CC1CCCCC1)NC(=O)N4CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c3cccc(Cl)c3)C4,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccccc3o4,drd3,0 +CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc2ccccc2)C(=O)N3CCC3,drd3,0 +CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CN=N#N,drd3,0 +O[C@@H](CSC1CCCCC1)[C@H](CC2CCCCC2)NC(=O)C(Cc3c[nH]cn3)NC(=O)COc4ccccc4,drd3,0 +CC(C)CCNC(=O)C(=C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C)(O)c3ccccc3,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C4Cc3ccccc3N4,drd3,0 +COc1ccccc1COCCCOc5ccc(C3=C(C(=O)N(C)CCc2ccccc2)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc5,drd3,0 +CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc2ccccc2)C(=O)N3CCCC3,drd3,0 +COCOC3CCN(C(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC3,drd3,0 +O=C(OCc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,drd3,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccccc3c(O)n4,drd3,0 +CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c3cc2cc(Cl)ccc2[nH]3)CC(Cl)=C,drd3,0 +CCn4c(c1nonc1N)nc5cnc(Oc3cccc(NC(=O)c2ccc(N(C)C)cc2)c3)cc45,drd3,0 +Cc3c(c1ccnc(N)n1)sc4ccc(C(N)c2cccc(O)c2)cc34,drd3,0 +Clc4ccc(CN3CCCC(Nc1cccc2cnccc12)C3)cc4,drd3,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c4ccc3ccccc3c4)CC(=O)N5,drd3,0 +COc4ccc(C3=NC(C)C(C(=O)Nc2ccc1[nH]ncc1c2)=C(C)N3)cc4,drd3,0 +C[C@H]3CN(c1ncnc2[nH]cc(C)c12)CCN3C(=O)Nc4ccc(F)c(Br)c4,drd3,0 +O=C(Nc2ccc1[nH]ncc1c2)C4CCCN(Cc3ccccc3)C4,drd3,0 +C2CN(Cc1ccccc1)CCC2Nc3cccc4cnccc34,drd3,0 +O=C(NC2CCN(Cc1ccccc1)CC2)c4ccc3[nH]ncc3c4,drd3,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Nc2cccc(O)c2)cc34,drd3,0 +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,drd3,0 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,drd3,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Oc2cccc(O)c2)cc34,drd3,0 +NCc4ccc(c2cc1ccncc1cc2OC3CCNCC3)cc4,drd3,0 +O=N(=O)c4cccc(CN3CCCC(Nc2ccc1[nH]ncc1c2)C3)c4,drd3,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)NC(=O)N4,drd3,0 +NCCn5cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c6nc(N)ncc56,drd3,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(C(F)(F)F)cc3)CC(=O)N4,drd3,0 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+CN7CCN(c6ccc(Nc5ncc4c(=O)n(c1c(Cl)cccc1Cl)c3nc2ccccc2n3c4n5)cc6)CC7,drd3,0 +Cc1cccc(C)c1c6cc(C)c5nc(Nc4cccc(N(CCN2CCCC2)C(=O)c3ccccc3)c4)nnc5c6,drd3,0 +COc5cc(Nc3c(C#N)cnc4cc(/C=C/c2ccc1ccccc1c2)ccc34)c(Cl)cc5Cl,drd3,0 +Cc2ccc(NC(=O)c1cc(C(C)(C)C)nn1C)cc2Nc4nc3ccccc3n4c5cc(N)ncn5,drd3,0 +Nc4nc(N)c3nc(CNc2ccc(C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O)cc2)cnc3n4,dyr,1 +COc3ccc(N(C)c2ccc1nc(N)nc(N)c1n2)cc3OC,dyr,1 +Nc3nc(N)c2c1CCCCCc1sc2n3,dyr,1 +Nc3nc(N)c2c(C#Cc1ccccc1)cccc2n3,dyr,1 +Nc3nc(N)c2c(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)c[nH]c2n3,dyr,1 +C[C@](CCC(O)=O)(NC(=O)c3ccc(CCC2CNc1nc(N)nc(N)c1C2)s3)C(O)=O,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3ccc2CCCCc2c3,dyr,1 +CN(Cc2cnc1nc(N)nc(N)c1n2)c4ccc(C(=O)N[C@@H](CCC(=O)N3CCC[C@H]3C(=O)NO)C(O)=O)cc4,dyr,1 +COc2ccc(C#Cc1cccc(C(O)=O)c1)cc2Cc3cnc(N)nc3N,dyr,1 +COc4cc(n1ccc3c(c1)c(=O)nc2nc(N)nc(N)c23)cc(OC)c4OC,dyr,1 +CN(Cc2cnc1nc(N)nc(N)c1n2)c4ccc(C(=O)NC(Cc3cn(CC(O)=O)cn3)C(O)=O)cc4,dyr,1 +Nc3nc(O)c2N=C(CNc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)CNc2n3,dyr,1 +Nc3nc(N)c2nc(CCOc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cnc2n3,dyr,1 +Nc3nc(N)c2CC(Cc1ccsc1)CCc2n3,dyr,1 +Nc5nc(N)c4nc(Cn2c1ccccc1ccc3cc(OCCCC(O)=O)ccc23)cnc4n5,dyr,1 +Nc4nc(N)c3nc(CNc2ccc(C(=O)NC(CCCCNC(=O)c1ccccc1C(O)=O)C(O)=O)cc2)cnc3n4,dyr,1 +Nc3nc(N)c2nc(CSc1ccccc1)ccc2n3,dyr,1 +CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2,dyr,1 +Nc3nc(O)c2nc(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)ccc2n3,dyr,1 +Nc3nc(O)c2NC(CNc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)CNc2n3,dyr,1 +NC3=NC(c1ccccc1)N(c2ccc(Cl)c(Cl)c2)C(N)=N3,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3ccc(OCCOc2ccc(N)cc2)cc3,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3cccc(COC2CCCCC2)c3,dyr,1 +CCC(Cc1coc2nc(N)cc(N)c12)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,dyr,1 +C=CCSc3nc2ccc(NC(=O)\C=C\c1ccccc1)cc2c(=O)n3Cc4ccccc4,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3ccc(SCc2ccccc2)cc3,dyr,1 +Nc4nc(N)c3c(Sc2ccc(N1CCOCC1)cc2)cccc3n4,dyr,1 +COc3ccc(Sc2ccc1nc(N)nc(N)c1n2)cc3OC,dyr,1 +Nc3nc(O)c2C(CCc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)CCc2n3,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3cccc(CSc2ccccc2)c3,dyr,1 +CSc3c2CN(Cc1cnc(N)nc1N)CCn2c4cc(Cl)ccc34,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3ccc(CSc2ccccc2)cc3,dyr,1 +Nc2ncc(CCCCc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)c(N)n2,dyr,1 +Nc2ncc(CCCc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)c(N)n2,dyr,1 +Nc3nc(N)c2c(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cccc2n3,dyr,1 +Nc3nc(N)c2nc(COc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cnc2n3,dyr,1 +Nc3nc(N)c2nc(CCc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cnc2n3,dyr,1 +Nc4nc(N)c3c2CCC(c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)Cc2cnc3n4,dyr,1 +CCC(CC2CNc1nc(N)nc(N)c1N2)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,dyr,1 +Nc3ncc(Cc2ccc1OCOc1c2)c(N)n3,dyr,1 +CCC(CC2=Nc1c(N)nc(N)nc1NC2)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,dyr,1 +COc4cc(N1CCc2c(=C1)c(=O)nc3nc(N)nc(N)c23)cc(OC)c4OC,dyr,1 +Nc3nc(O)c2NC(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)CCc2n3,dyr,1 +COc4cc(N3Cc2cnc1nc(N)nc(N)c1c2C=C3)cc(OC)c4OC,dyr,1 +COc2cc(CC1CN=C(N)N=C1N)cc(OC)c2OCc3ccccc3,dyr,1 +CN(Cc1coc2nc(N)nc(N)c12)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,dyr,1 +COc3cc2CCN(Cc1cnc(N)nc1N)Cc2cc3OC,dyr,1 +CC1(C)N=C(N)N=C(N)N1c3ccc(OCC(=O)N2CCOCC2)cc3,dyr,1 +COc4cc(Nc2nc1cc(N)cc(N)c1nc2c3ccccc3)cc(OC)c4OC,dyr,1 +CCc2[nH]c1nc(N)nc(O)c1c2Sc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3,dyr,1 +CN(Cc2cnc1nc(N)nc(N)c1n2)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3,dyr,1 +Cc2cc1nc(N)[nH]c(=O)c1n2Cc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3,dyr,1 +COc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)CCc2ccccc2)CC3C(=O)NO)cc4,dyr,0 +OC(=O)C[C@@H](NC(=O)c3cc(c2ccc(c1ccncc1)cc2)cs3)c4ccccc4,dyr,0 +CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc(C(=O)C1CCCCC1)cc2)cc3)cc4)C(O)=O,dyr,0 +COc5cc4CCN(C(=O)C3CCN(c2ccc(S(=O)(=O)C1(C(=O)NO)CCOCC1)cc2)CC3)Cc4cc5OC,dyr,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1ccccc1c2ccc(F)cc2)CC3)cc4)CCOCC5,dyr,0 +COc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)C2CCCCC2)CC3C(=O)NO)cc4,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,dyr,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,dyr,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,dyr,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,dyr,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,dyr,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,dyr,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,dyr,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,dyr,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,dyr,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,dyr,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,dyr,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,dyr,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,dyr,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,dyr,0 +CC(=O)c3cc(C(=O)N1CC[C@@H](O)C1)c(Nc2ccc(I)cc2F)n3C,dyr,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,dyr,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,dyr,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dyr,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,dyr,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccc(OCCN2CCCC2)cc3)nnc4c5,dyr,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,dyr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,dyr,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dyr,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,dyr,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,dyr,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,dyr,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,dyr,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,dyr,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,dyr,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,dyr,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,dyr,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,dyr,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,dyr,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,dyr,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,dyr,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,dyr,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,dyr,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,dyr,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,dyr,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,dyr,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,dyr,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,dyr,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,dyr,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,dyr,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,dyr,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,dyr,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,dyr,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,dyr,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,dyr,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,dyr,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,dyr,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,dyr,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,dyr,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,dyr,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,dyr,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,dyr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,dyr,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,dyr,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,dyr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,dyr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,dyr,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,dyr,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,dyr,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,dyr,0 +NC2=NC(c1ccco1)Cc3ccccc23,dyr,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,dyr,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,dyr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,dyr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,dyr,0 +NC2=NC(c1ccccc1)Cc3sccc23,dyr,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,dyr,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,dyr,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,dyr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,dyr,0 +NC2=NC(c1ccccc1)Cc3ccsc23,dyr,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,dyr,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,dyr,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,dyr,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,dyr,0 +NC2=NC(c1cccnc1)Cc3ccsc23,dyr,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,dyr,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dyr,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,dyr,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,dyr,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,dyr,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,dyr,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,dyr,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,dyr,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,dyr,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,dyr,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,dyr,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,dyr,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,dyr,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,dyr,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,dyr,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,dyr,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,dyr,0 +CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,dyr,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,dyr,0 +CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,dyr,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,dyr,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,dyr,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,dyr,0 +CCC(CC)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O,dyr,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,dyr,0 +COc4ccc3n(Cc1ccccc1c2ccccc2)c(C)c(CC(=O)NN)c3c4,dyr,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,dyr,0 +C[C@@H]5CC[C@]4(C(O)=O)CC[C@]3(C)C(=CC[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@@]23C)[C@@H]4[C@H]5C,dyr,0 +COc4ccc3n(Cc2cccc(OCc1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,dyr,0 +CC(=O)O[C@H]4CC2[C@@]1(C)CCCC(C)(C)C1CC[C@@]2(C)C3CC=C(C=O)[C@H](C=O)[C@]34C,dyr,0 +Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,dyr,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3Cc4ccccc4,dyr,0 +CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OC)cc1ccccc1c2n3Cc4ccccc4,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3CC4CCCCC4,dyr,0 +CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OC)c3c4C(=O)C(N)=O,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4F,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4cccc(F)c4,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4,dyr,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,dyr,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccc(F)cc4,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc1CCCCc1c2n3Cc4ccccc4,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4,dyr,0 +COC(=O)COc3cc1CCCc1c4n(Cc2ccc(F)cc2)c(C)c(C(=O)C(N)=O)c34,dyr,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc4ccccc34,dyr,0 +COC(=O)COc3cc1CCCc1c4n(Cc2ccccc2)c(C)c(C(=O)C(N)=O)c34,dyr,0 +COC(=O)COc3cc1CCCCc1c4n(Cc2ccccc2)c(C)c(C(=O)C(N)=O)c34,dyr,0 +COC(=O)COc3cc1ccccc1c4n(CC2CCCCC2)c(C)c(C(=O)C(N)=O)c34,dyr,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OC(CCc1ccccc1)C(O)=O)cccc2n3Cc4ccccc4,dyr,0 +Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,dyr,0 +CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,dyr,0 +CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OCC(C)=O)c3c4C(=O)C(N)=O,dyr,0 +CCCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,dyr,0 +CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OCC(O)=O)c3c4C(=O)C(N)=O,dyr,0 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC2=CCC(C1=CC(=O)OC1O)OC2O,dyr,0 +COc4ccc3n(Cc1ccccc1)c(C2CC2)c(CC(=O)NN)c3c4,dyr,0 +CCCCCCCCCCCC(=O)c2c(C(O)=O)n(CCOc1ccc(C(O)=O)cc1C)c3ccccc23,dyr,0 +Cc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3ccccc3c4ccccc4,dyr,0 +COC(=O)COc3cc1CCCc1c4n(Cc2cccc(F)c2)c(C)c(C(=O)C(N)=O)c34,dyr,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4ccc(c3ccccc3)cc4,dyr,0 +COC(=O)COc3cc1CCCc1c4n(Cc2ccccc2F)c(C)c(C(=O)C(N)=O)c34,dyr,0 +CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cc(C)cc1n2Cc3ccccc3,dyr,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc1CCCc1c2n3Cc4ccccc4,dyr,0 +CCc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,dyr,0 +CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cccc1n2S(=O)(=O)c3ccccc3,dyr,0 +NC(=O)C(=O)c4c(C1CC1)n(Cc2ccccc2c3ccccc3)c5cccc(OCC(O)=O)c45,dyr,0 +CC(Oc2cccc3n(Cc1ccccc1)c(C)c(C(=O)C(N)=O)c23)C(O)=O,dyr,0 +COc3cc(=O)c(O)c(C[C@@]2(C)CC[C@@]1(C)[C@@H](CCC=C1C)[C@H]2C)c3=O,dyr,0 +Cc2c(C(=O)C(N)=O)c1c(OCCCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,dyr,0 +OC(=O)C[C@@H](CSc2ccc(Cc1ccccc1)cc2)NC(=O)CCCCCCc3ccccc3,dyr,0 +NC(=O)Cc3c(C1CC1)n(Cc2ccccc2)c4ccc(O)cc34,dyr,0 +CC5CCN(C(=O)C4CCN(C(=O)c3cccc(Cc1nnc(O)c2ccccc12)c3)CC4)CC5,dyr,0 +COc6cc5CCN(C(=O)C4CCN(C(=O)c3cccc(Cc1nnc(O)c2ccccc12)c3)CC4)Cc5cc6OC,dyr,0 +Fc3ccc(Cc1n[nH]c(=O)c2ccccc12)cc3C(=O)N5CCN(C(=O)C4CCCC4)CC5,dyr,0 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+C[C@@H]3CN(Cc2ccc1nccnc1c2)C[C@H]3c6nc5n(C4CCCC4)ncc5c(=O)[nH]6,dyr,0 +Cc6cccc(c4nc2c(=O)n(Cc1ccccc1)nc(C)c2c5cc(c3ccccc3)nn45)c6,dyr,0 +Oc7ccc([C@H]1N6[C@H](Cc2c1[nH]c3ccccc23)C(=O)N([C@@H]5CCN(Cc4ccccc4)C5)CC6=O)cn7,dyr,0 +Oc5c4CN(C(=O)OCc1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,dyr,0 +Oc5c4CN(C(=O)CCc1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,dyr,0 +Oc7c6CN(C(=O)c3ccc(c2ccc(OCCN1CCCC1)cc2)o3)C(c5ccc4OCOc4c5)c6nc8ccccc78,dyr,0 +Cc5nn(Cc1ccccc1)c(=O)c6nc(Cc2ccncc2)n4nc(c3ccccc3)cc4c56,dyr,0 +Oc7ccc6cc(C(=O)N3Cc2c(O)c1ccccc1nc2C3c5ccc4OCOc4c5)oc6c7,dyr,0 +Oc7c6CN(c3ccc(c1cncn1Cc2ccccc2)cn3)C(c5ccc4OCCc4c5)c6nc8ccccc78,dyr,0 +CCn5c(=O)c3n(Cc1ccc(O)c(Cl)c1)c(OCc2ccccc2)nc3n6C[C@@H](Cc4ccccc4)N=c56,dyr,0 +CCn5c(=O)c3nc(Cc1ccccc1)n(Cc2ccc(O)cc2)c3n6C[C@@H](Cc4ccccc4)N=c56,dyr,0 +Brc1ccccc1[C@H]2N6[C@@H](Cc3c2[nH]c4ccccc34)C(=O)N(Cc5ccccc5)CC6=O,dyr,0 +CCC(C)c4nc2c(=O)n(Cc1ccccc1)nc(C)c2c5cc(c3ccccn3)nn45,dyr,0 +O=C(N3CCc1c([nH]c2ccccc12)C3c5ccc4OCCc4c5)c7ccc(c6ccccn6)o7,dyr,0 +FC(F)(F)c7cccc(c6ccc(CN3CCc1c([nH]c2ccccc12)C3c5ccc4OCOc4c5)o6)c7,dyr,0 +Oc6c5CN(C(=O)c2ccc(c1cccnc1)o2)C(c4ccc3OCOc3c4)c5nc7ccccc67,dyr,0 +C(Nc2nc(c1ccccc1)nc3ccccc23)c4ccccc4,dyr,0 +CCOc6cc5cc(CO)c(CO)c(c4ccnc(n3nc(c1cccnc1)c2ccccc2c3=O)c4)c5cc6OCC,dyr,0 +Cn5c(=O)c3[nH]c(Cc2ccc(c1ccccc1)cc2)nc3n6CC4(CCCC4)N=c56,dyr,0 +CCn5c(=O)c3n(Cc1ccc(O)cc1)c(C#Cc2ccccc2)nc3n6C[C@@H](Cc4ccccc4)N=c56,dyr,0 +Oc6c5CN(C(=O)c2ccc(c1ccco1)o2)C(c4ccc3OCOc3c4)c5nc7ccccc67,dyr,0 +Oc6c5CN(C(=O)c2ccc(c1ccncc1)o2)C(c4ccc3OCOc3c4)c5nc7ccccc67,dyr,0 +Oc5c4CN(C(=O)\C=C\c1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,dyr,0 +Oc5c4CN(C(=O)NCc1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,dyr,0 +Oc6c5CN(c2ncc(c1ccncc1)cn2)C(c4ccc3OCCc3c4)c5nc7ccccc67,dyr,0 +Cn5c(=O)c3n(CC1CCCCC1)c(Cc2ccccc2)nc3n6[C@H]4CCC[C@H]4N=c56,dyr,0 +Oc6c5CN(C(=O)c2ccc(c1ccsc1)o2)C(c4ccc3OCOc3c4)c5nc7ccccc67,dyr,0 +Cn6c(=O)c4n(Cc1ccccc1)c(Cc3ccc(c2ccccc2)cc3)nc4n7CC5(CCCC5)N=c67,dyr,0 +CCn5c(=O)c3n(Cc1ccc(O)cc1)c(C#Cc2ccccc2)nc3n6[C@H]4CCC[C@H]4N=c56,dyr,0 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+OC(=O)c6ccc5OCc1ccccc1C(SCCN4CCC(n2c(O)nc3ccccc23)CC4)c5c6,dyr,0 +OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCC(Cc2ccccc2)CC3)c4c5,dyr,0 +OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCc2ccccc2C3)c4c5,dyr,0 +C1CC4C=CC1c5c(c2ccccc2)[nH]c(c3ccccc3)c45,dyr,0 +Cc3cc(=O)c(c1ccc(Cl)c(Cl)c1)c(c2ccc(S(C)(=O)=O)cc2)o3,dyr,0 +COc4ccc3n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)NC[C@@H](O)c2ccccc2)c3c4,dyr,0 +OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCC(c2ccccc2)CC3)c4c5,dyr,0 +OC(=O)c6ccc5OCc1ccccc1/C(=C\Cn3cnc4ccc(C(=O)NCc2ccccc2)cc34)c5c6,dyr,0 +C1Cc3c(C1)c(c2ccccc2)[nH]c3c4ccccc4,dyr,0 +CS(=O)(=O)c4ccc(c3cc(C(O)=O)c2ccc1ccccc1c2n3)cc4,dyr,0 +COc4ccc3n(Cc1ccc(Br)cc1)c(C)c(CCNC(=O)c2ccc(Cl)cc2)c3c4,dyr,0 +Cc3cc(c1cc(F)c(F)cc1c2ccc(S(N)(=O)=O)cc2)ccc3F,dyr,0 +OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCN(Cc2ccccc2)CC3)c4c5,dyr,0 +COc4ccc3n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)NCCOC(=O)\C=C\c2ccc(N(C)C)cc2)c3c4,dyr,0 +CS(=O)(=O)c4ccc(c2cnc(Cc1ccccc1O)nc2c3ccc(F)cc3)cc4,dyr,0 +OC(=O)c5ccc(OC/C=C/Cn4c(=O)n(Cc1ccccc1)c(=O)n(C(c2ccccc2)c3ccccc3)c4=O)cc5,dyr,0 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+C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,dyr,0 +C[C@H](Nc4cc3n(c2cc(Cl)cc(c1ccccc1NC(C)=O)c2)nc(C)c3cn4)c5ccccc5,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCNCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cn[nH]c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)n2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCCO)c1)noc2cn3)c4ccccc4,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCS(=O)(=O)CC4)cc5Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)CC4)cc5Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cnn(C)c1)cc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccccc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,dyr,0 +NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCNC(=O)C4)cc5Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)C4)cc5Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(F)CC4)cc5Cl,dyr,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,dyr,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccc(CO)cc4Cl,dyr,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Nc2ccccc2)nc3c45,dyr,0 +C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCN(C)CC4)cc5Cl,dyr,0 +COc5cc4ncn(c3cc(OCc1ccccc1C(F)(F)F)c(c2nnn[nH]2)s3)c4cc5OC,dyr,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cccnc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,dyr,0 +C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dyr,0 +C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CCCC4)cc5Cl,dyr,0 +CN5CCN(c4ccc(C(C)=O)c(Nc3ncc2CCc1c(C(N)=O)nn(C)c1c2n3)c4)CC5,dyr,0 +C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,dyr,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,dyr,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,dyr,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(OCc1ccccc1)c2)c3n4,dyr,0 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,dyr,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,dyr,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,dyr,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,dyr,0 +Nc4nc3c(Cc2ccc(OCc1ccccc1)cc2)c[nH]c3c(=O)[nH]4,dyr,0 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,dyr,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,dyr,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,dyr,0 +Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,dyr,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,dyr,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,dyr,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,dyr,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,dyr,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,dyr,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,dyr,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,dyr,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,dyr,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,dyr,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,dyr,0 +Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,dyr,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,dyr,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,dyr,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,dyr,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,dyr,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,dyr,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,dyr,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,dyr,0 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,dyr,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,dyr,0 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,dyr,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,dyr,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,dyr,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,dyr,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,dyr,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,dyr,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,dyr,0 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,dyr,0 +Nc3nc(O)c2[nH]cc(CC1CCCO1)c2n3,dyr,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,dyr,0 +Nc3nc(O)c2N=C(Cc1ccsc1)Cc2n3,dyr,0 +NC3=NC(=O)C2NC(N)=C(Cc1ccsc1)C2N3,dyr,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,dyr,0 +Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,dyr,0 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+Cc1cc4c(cc1C3(c2ccc(C(O)=O)cn2)CC3)C(C)(C)CCC4(C)C,dyr,0 +CC(/C=C/[C@@H]1C[C@]1(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)=C\C(O)=O,dyr,0 +C/N(=O)=c4\c(C(=O)NC1CC1)c(c2ccccc2)c5ccc(OCCN3CCOCC3)cc45,dyr,0 +CCOC(=O)c/4c(c1ccccc1)c3ccc(OCc2ccccn2)cc3c\4=N(\C)=O,dyr,0 +OC(=O)c3cc(c1cccc2cccnc12)ccc3NC(=O)c4ccc(Cl)cc4Cl,dyr,0 +CCOC(=O)c/4c(c1ccccc1)c3ccc(OC/C=C/c2ccccc2)cc3c\4=N(\C)=O,dyr,0 +C[C@H](Oc4cc(Cn2c(C)c(Oc1ccc(Cl)cc1)c3ccc(OC(F)(F)F)cc23)ccc4Cl)C(O)=O,dyr,0 +CCC(NC(=O)c4ccc3cc(C)n(Cc2ccc(c1ccccc1C(O)=O)cc2)c3c4)c5ccccc5,dyr,0 +OC(=O)Cc1ccccc1OCCC4Oc2ccccc2N(CCC3CCCCC3)C4=O,dyr,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1OC(c2cccc(Cl)c2)c3c45,dyr,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2cccc(Br)n2)c3c45,dyr,0 +CC5=CC(C)(C)Nc6ccc4c1cc(F)cc(F)c1O[C@@H]([C@H]2CCC[C@@]3(C)O[C@@H]23)c4c56,dyr,0 +CC5=C[C@@H]([C@@H]3Oc1c(F)cc(F)cc1c4ccc2NC(C)(C)C=C(C)c2c34)CCC5,dyr,0 +SC4=Nc3ccc(c2cccc(c1ccccc1)c2)cc3C45CCCCC5,dyr,0 +Fc5ccc(c4ccc3NC(=O)COC(c1ccccc1)(c2ccccc2)c3c4)cc5Cl,dyr,0 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+COc4ccc(CNc2[nH]nc3ncnc(Nc1cccc(Cl)c1)c23)cc4,egfr,1 +Brc4cccc(Nc2ncnc3cnc(NCCCn1ccnc1)nc23)c4,egfr,1 +Oc3ccc(CN(Cc1cccc(Cl)c1O)C(=S)Nc2ccccc2)cc3,egfr,1 +Brc4cccc(Nc2ncnc3c1cccnc1sc23)c4,egfr,1 +COC(=O)Cn2cc(c1cccc(Cl)c1)c(=O)c3c(O)cc(OC)cc23,egfr,1 +Brc4cccc(Nc2ncnc3ccc1[nH]cnc1c23)c4,egfr,1 +CN(C)c3cc2ncnc(Nc1cccc(Br)c1)c2cn3,egfr,1 +CCOc4cc3ncnc(Nc2cc(=O)c(OCc1cccs1)cc2=O)c3cc4NC(=O)\C=C\CN(C)C,egfr,1 +Cn3c1ccccc1c4ncnc(Nc2cccc(Br)c2)c34,egfr,1 +C1CCc3c(C1)[nH]c4ncnc(Nc2ccccc2)c34,egfr,1 +COc3cc2ncnc(C#CCOc1ccccc1)c2cc3OC,egfr,1 +O=C(CCCC(=O)Oc1ccc(/C=C/N(=O)=O)cc1)Oc2ccccc2,egfr,1 +COc4cc3ncnc(NC1CC1c2ccccc2)c3cc4OC,egfr,1 +COc4cc3ncc(C#N)c(N[C@@H]1C[C@H]1c2ccccc2)c3cc4OCCCN5CCOCC5,egfr,1 +COc3cc2ncnc(C#CC(C)(C)N(C)c1ccccc1)c2cc3OC,egfr,1 +Brc4cccc(Nc2ncnc3cnc(NCCCn1ccnc1)cc23)c4,egfr,1 +CCCCCCCCCCCCCCCCNC(=O)COc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3,egfr,1 +OC(=O)c2ccc(S(=O)(=O)Oc1ccc(/C=C/N(=O)=O)cc1)cc2O,egfr,1 +Oc2ccc(\C=C(/C#N)C(=O)Nc1ccccc1)cc2O,egfr,1 +OC[C@H](Nc3ncnc4oc(c1ccccc1)c(c2cccc(NC(=O)C=C)c2)c34)c5ccccc5,egfr,1 +Oc3cc2cc(c1cccnc1)cnc2cc3O,egfr,1 +CCOc4cc3ncc(C#N)c(Nc2ccc(Cn1ccnc1)c(Cl)c2)c3cc4NC(=O)\C=C\CN(C)C,egfr,1 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,egfr,0 +COc4cccc(CNC(=O)c3cc(c2nnn(Cc1ccc(C(O)=O)cc1)n2)cc(C)n3)c4,egfr,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1cccc(C)n1)cc2)o3)C4CCCCC4,egfr,0 +CC(C)[C@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c2oc1ccccc1c2c3ccccc3)cc4)cc5)C(O)=O,egfr,0 +OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(Cl)cc4)cc5,egfr,0 +ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,egfr,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,egfr,0 +COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,egfr,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(CCc1ccccc1)CC2)CC3)cc4)CCOCC5,egfr,0 +CNC(=O)[C@@H](NC(=O)c4ccc(c3ccc(OCc2cc1ccccc1o2)cn3)o4)C5CCCCC5,egfr,0 +OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,egfr,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C(C)(C)O,egfr,0 +CC(C)[C@H](NS(=O)(=O)c4ccc(c3ccc(NC(=O)c2cc1ccccc1[nH]2)cc3)cc4)C(O)=O,egfr,0 +ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,egfr,0 +OC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2ccccc2o3)cc4)cc5,egfr,0 +CC(C)[C@H](NS(=O)(=O)c4ccc(c3ccc(NC(=O)c2cc1cc(NS(C)(=O)=O)ccc1o2)cc3)cc4)C(O)=O,egfr,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C1CCCC2(C1)OCCO2)C(O)=O)cc3)cc4,egfr,0 +Cc3cc(CNC(=O)c2cc(C(=O)NCc1ccc(F)c(C)c1)ncn2)ccc3F,egfr,0 +CC(C)[C@H](NS(=O)(=O)c4ccc(c3ccc(NCc2cc1ccccc1o2)cc3)cc4)C(O)=O,egfr,0 +Cc5cccc(N4CCN(C(=O)C3CCN(c2ccc(S(=O)(=O)C1(C(=O)NO)CCOCC1)cc2)CC3)CC4)c5C,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,egfr,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,egfr,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,egfr,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,egfr,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,egfr,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,egfr,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,egfr,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,egfr,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,egfr,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,egfr,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,egfr,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,egfr,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,egfr,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,egfr,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,egfr,0 +COc4cc3c(Nc2ccc(Sc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,egfr,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,egfr,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,egfr,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,egfr,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,egfr,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,egfr,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,egfr,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,egfr,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,egfr,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,egfr,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,egfr,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,egfr,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,egfr,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,egfr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,egfr,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,egfr,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,egfr,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,egfr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,egfr,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,egfr,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,egfr,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,egfr,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,egfr,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,egfr,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,egfr,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,egfr,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,egfr,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,egfr,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,egfr,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,egfr,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,egfr,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,egfr,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,egfr,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,egfr,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,egfr,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,egfr,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,egfr,0 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+CC(C)C[C@H]2Sc1cc(O)ccc1O[C@H]2c4ccc(OCCN3CCCCC3)cc4,esr2,1 +Oc4ccc3cc(c2nc1cc(O)ccc1o2)ccc3c4,esr2,1 +CCCCC13CCC(=O)C(I)=C1c2ccc(O)cc2C3,esr2,1 +CCCCC24CCC(=O)C(c1cccs1)=C2c3ccc(O)cc3C4,esr2,1 +Oc5ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c4ccc(C3CCNCC3)cc4)cc5,esr2,1 +Oc4ccc(CCNc3nc(SCCOc1ccc(Cl)cc1)nc(N2CCNCC2)n3)cc4,esr2,1 +O=C5CCC4(Cc1ccccc1)Cc2c(ccc3[nH]ncc23)C4=C5c7ccc(OCCN6CCCCC6)cc7,esr2,1 +CCC25CCC(=O)C(c1ccc(O)cc1)=C2c4ccc3[nH]nnc3c4C5,esr2,1 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4CC3CCC3C4)cc5)cc6,esr2,1 +Oc5ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c4ccc(CCCN3CCCCC3)cc4)cc5,esr2,1 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN3CC4CC3CO4)cc5)cc6,esr2,1 +C[C@@H]1CCCN1[C@@H](C)COc5ccc([C@@H]3Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]3c4ccc(O)cc4)cc5,esr2,1 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc4c(c2ccccc2)[nH]c5cc(OCCCCN3CCCCC3)ccc45,esr2,1 +C[C@H]4[C@H](c1ccc(O)cc1)[C@H](c3ccc(OCCN2CCCCC2)cc3)Oc5ccc(O)c(F)c45,esr2,1 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN3CC4CCC3CC4)cc5)cc6,esr2,1 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+CONC(=O)c4cc(Nc2ncnn3cc(NC(=O)OCC1CCCO1)c(C(C)C)c23)c(F)cc4F,fgfr1,1 +CONC(=O)c3cc(Nc1ncnn2cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c12)c(F)cc3F,fgfr1,1 +CCN(CC)CCCCNc3ncc2cc(c1cc(OC)cc(OC)c1)c(NC(=O)NC(C)(C)C)nc2n3,fgfr1,1 +COC(=O)c4ccc3c(=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c2ccccc2)\c(=O)[nH]c3c4,fgfr1,1 +CNS(=O)(=O)c4ccc3[nH]c(=O)\c(=C/c2[nH]c1CCCCc1c2CCC(N)=O)c3c4,fgfr1,1 +COc4cc(OC)cc(c3cc2cnc(NCCCN1CCN(C)CC1)nc2nc3NC(=O)NC(C)(C)C)c4,fgfr1,1 +CONC(=O)c4cc(Nc2ncnn3cc(c1ncc(C)o1)c(C(C)C)c23)c(F)cc4F,fgfr1,1 +CONC(=O)c4cc(Nc2ncnn3cc(c1n[nH]c(C)n1)c(C(C)C)c23)c(F)cc4F,fgfr1,1 +CONC(=O)c4cc(Nc2ncnn3cc(c1noc(C)n1)c(C(C)C)c23)c(F)cc4F,fgfr1,1 +CONC(=O)c4cc(Nc2ncnn3cc(c1nc(C)no1)c(C(C)C)c23)c(F)cc4F,fgfr1,1 +CCN(CC)CCCCNc4ncc3cc(c1c(Cl)cccc1Cl)c(NC(=O)Nc2ccccc2)nc3n4,fgfr1,1 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc1ccc(F)cc1[nH]2)cc3)cc4)C(=O)NC(=O)NC5=O,fgfr1,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccc(C)o1)c2)o3)C4CCCCC4,fgfr1,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1cnn(C)c1)cc2)o3)C4CCCCC4,fgfr1,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cc(c1ccccc1)no2)cc3)cc4)C(=O)NC(=O)NC5=O,fgfr1,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1cccc(F)c1)co2)cc3)cc4)C(=O)NC(=O)NC5=O,fgfr1,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,fgfr1,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nnc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,fgfr1,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1ccn(C)n1)cc2)o3)C4CCCCC4,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,fgfr1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,fgfr1,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,fgfr1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,fgfr1,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fgfr1,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,fgfr1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fgfr1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,fgfr1,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,fgfr1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,fgfr1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,fgfr1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,fgfr1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fgfr1,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fgfr1,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,fgfr1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,fgfr1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,fgfr1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fgfr1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,fgfr1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,fgfr1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,fgfr1,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,fgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,fgfr1,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,fgfr1,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fgfr1,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fgfr1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,fgfr1,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,fgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,fgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,fgfr1,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,fgfr1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,fgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,fgfr1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,fgfr1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,fgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,fgfr1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,fgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,fgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,fgfr1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fgfr1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,fgfr1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,fgfr1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,fgfr1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fgfr1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,fgfr1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,fgfr1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,fgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,fgfr1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fgfr1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fgfr1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,fgfr1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,fgfr1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,fgfr1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,fgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,fgfr1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,fgfr1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,fgfr1,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,fgfr1,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,fgfr1,0 +NCc2cccc(NC(=N)c1ccccn1)c2,fgfr1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,fgfr1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,fgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,fgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,fgfr1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,fgfr1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,fgfr1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fgfr1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,fgfr1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,fgfr1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,fgfr1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,fgfr1,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,fgfr1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fgfr1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,fgfr1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fgfr1,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,fgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,fgfr1,0 +NC2=NC(Cc1ccccc1)CCC2,fgfr1,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,fgfr1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,fgfr1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,fgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,fgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,fgfr1,0 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+CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,fgfr1,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,fgfr1,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,fgfr1,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,fgfr1,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,fgfr1,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,fgfr1,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,fgfr1,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,fgfr1,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,fgfr1,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,fgfr1,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,fgfr1,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,fgfr1,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,fgfr1,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,fgfr1,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,fgfr1,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,fgfr1,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,fgfr1,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,fgfr1,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,fgfr1,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,fgfr1,0 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+CC4(Cc1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,fgfr1,0 +COc7ccc(c6ccc([C@H]5C[C@@]1(C)[C@@H](C[C@@H](C)[C@@H]1C(=O)C2CC2)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6)cn7,fgfr1,0 +C[C@](O)([C@H]3CCCC4=Cc2c(c1ccc(F)cc1)ncn2C[C@]34C)c5ccc(Cl)cc5,fgfr1,0 +CN(C)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccc(F)cc2)[C@@H]4OCC3=CC(=O)CCC3=C45)cc6,fgfr1,0 +CN3CC(=O)Nc2ccc(c1ccc(F)c(Cl)c1)cc2C3(C)C,fgfr1,0 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(N(=O)=O)c1)cc23,fgfr1,0 +CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c3ccccc3,fgfr1,0 +Clc4cccc(c3ccc2NC(=O)C1(CCC1)c2c3)c4,fgfr1,0 +SC3=Nc2ccc(c1cccc(Cl)c1)cc2C34CCC4,fgfr1,0 +Fc6ccc(n5nc(\C=N\c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,fgfr1,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccccc2C)c3c45,fgfr1,0 +CC(C)(O)c2cc(c1cccc(Cl)c1)ccc2N,fgfr1,0 +Fc4cc(C#N)cc(c3ccc2NC(=O)C1(CCCC1)c2c3)c4,fgfr1,0 +CC4(Cc1ccccc1)C(=O)Nc3ccc(c2cccc(Cl)c2)cc34,fgfr1,0 +CC4(C)OC(c1ccccc1)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,fgfr1,0 +OC(=O)c5ccc(S(=O)(=O)Oc4ccc(c3ccc(c1coc2ccccc12)cc3)cc4)cc5O,fgfr1,0 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+CO[C@@H]3C[C@H](\C=C(/C)[C@H](CCCC=C)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]2(O)OCCC[C@H]2C)CC[C@H]3O,fkb1a,1 +COc3ccc(CCCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cc2ccccc2)cc3,fkb1a,1 +COc6cc5CCN4C(C1CCCC(N1C(=O)N(c2ccccc2OC)c3ccccc3OC)C4=O)c5c(OC)c6,fkb1a,1 +COc5cc4CCN3C(C1CCCC(N1C(=O)C(O)c2ccc(Cl)cc2)C3=O)c4c(OC)c5,fkb1a,1 +O=C(OCCCc1cccnc1)C2CCCCN2C(=O)C(=O)c3ccccc3,fkb1a,1 +CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc2ccccc2,fkb1a,1 +COc5cc4CCN3C(C1CCCC(N1C(=O)C(=O)c2ccco2)C3=O)c4c(OC)c5,fkb1a,1 +O=C(OCCCCc1ccccc1)C2CCCCN2S(=O)(=O)c3ccccc3,fkb1a,1 +CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc2ccccc2,fkb1a,1 +O=C(SCCCc1ccccc1)[C@@H]3C2CCC(C2)N3S(=O)(=O)c4ccccc4,fkb1a,1 +COc6cc5CCN4C(C1CCCC(N1C(=O)N(c2ccccc2C)c3ccccc3C)C4=O)c5c(OC)c6,fkb1a,1 +CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc2ccccc2,fkb1a,1 +CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC2CCCCC2,fkb1a,1 +COc3ccc(CCCOC(=O)C1CCCCN1S(=O)(=O)Cc2ccccc2)cc3OC,fkb1a,1 +CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc2cccnc2,fkb1a,1 +ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,fkb1a,0 +CN3CC4(N(c2ccc(Oc1ccc(F)cc1)nc2)C3=O)C(=O)NC(=O)NC4=O,fkb1a,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cnn(C)c1)c2)o3)C4CCCCC4,fkb1a,0 +COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,fkb1a,0 +OC(=O)[C@@H]3[C@@H](Cn2nnc1ccccc1c2=O)CC[C@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,fkb1a,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1cccc(C)n1)cc2)o3)C4CCCCC4,fkb1a,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1cccc2ccccc12)CC3)cc4)CCOCC5,fkb1a,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,fkb1a,0 +Cc5cc(COc3ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc1ccncc1)CC2)cc3)c4ccccc4n5,fkb1a,0 +CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc(C(=O)c1ccc(F)cc1)cc2)cc3)cc4)C(O)=O,fkb1a,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CC4,fkb1a,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1cnccn1)CC2)CC3)cc4)CCOCC5,fkb1a,0 +O=c4n(Cc2ccc(c1nn[nH]n1)cc2)cnc5ccc(C#CCc3ccccc3)cc45,fkb1a,0 +CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc1C(=O)CCCc1c2)cc3)cc4)C(O)=O,fkb1a,0 +C[C@@]4(O)CCCN(S(=O)(=O)c3ccc(OCc1cccc2cccnc12)cc3)[C@H]4C(=O)NO,fkb1a,0 +OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,fkb1a,0 +ONC(=O)[C@H]2C\C(=N\Oc1ccccc1)CN2S(=O)(=O)c4ccc(Oc3ccncc3)cc4,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,fkb1a,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,fkb1a,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,fkb1a,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,fkb1a,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,fkb1a,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,fkb1a,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,fkb1a,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,fkb1a,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fkb1a,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,fkb1a,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,fkb1a,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fkb1a,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fkb1a,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,fkb1a,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,fkb1a,0 +CC(O)c2cccc(C(/C#N)=C(\N)Sc1ccccc1N)c2,fkb1a,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,fkb1a,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,fkb1a,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fkb1a,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,fkb1a,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,fkb1a,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fkb1a,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fkb1a,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,fkb1a,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,fkb1a,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,fkb1a,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fkb1a,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,fkb1a,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,fkb1a,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,fkb1a,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,fkb1a,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,fkb1a,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,fkb1a,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,fkb1a,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,fkb1a,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,fkb1a,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,fkb1a,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fkb1a,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fkb1a,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,fkb1a,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fkb1a,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,fkb1a,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,fkb1a,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fkb1a,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,fkb1a,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fkb1a,0 +NC2=NC(Cc1ccccc1)CCC2,fkb1a,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,fkb1a,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fkb1a,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,fkb1a,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,fkb1a,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fkb1a,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,fkb1a,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,fkb1a,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,fkb1a,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,fkb1a,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,fkb1a,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,fkb1a,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,fkb1a,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,fkb1a,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,fkb1a,0 +NC2=NC(c1ccccc1)Cc3ccsc23,fkb1a,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,fkb1a,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,fkb1a,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,fkb1a,0 +CC1CC(N)=Nc2ccccc12,fkb1a,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,fkb1a,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,fkb1a,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,fkb1a,0 +NC2=NC(c1ccco1)Cc3ccccc23,fkb1a,0 +NC2=NC(c1ccccc1)Cc3sccc23,fkb1a,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fkb1a,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,fkb1a,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,fkb1a,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,fkb1a,0 +NC2=NC(c1cccnc1)Cc3ccsc23,fkb1a,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,fkb1a,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,fkb1a,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,fkb1a,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,fkb1a,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,fkb1a,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fkb1a,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fkb1a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,fkb1a,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,fkb1a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,fkb1a,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fkb1a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,fkb1a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,fkb1a,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fkb1a,0 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+C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccc(NC1CCN(C)CC1)nc2)ccc34)sc5C(N)=O)c6ccccc6Cl,fkb1a,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cn[nH]c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +COc5cc(Nc4ncc3c(C)nc(c2cccc(Oc1ccccc1)c2)n3n4)cc(OC)c5OC,fkb1a,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccccc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cccnc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +COc5cc4ncn(c3cc(OCc1ccccc1C(F)(F)F)c(c2nnn[nH]2)s3)c4cc5OC,fkb1a,0 +FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,fkb1a,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,fkb1a,0 +COc5cc(Nc4ncc3c(C)nc(c2cccc(C(=O)c1ccccc1)c2)n3n4)cc(OC)c5OC,fkb1a,0 +NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5Cl,fkb1a,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,fkb1a,0 +NC(=O)c2nn(C1CCCCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,fkb1a,0 +CC[C@H]5N(C1CCCC1)c4nc(Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)ncc4N(C)C5=O,fkb1a,0 +C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,fkb1a,0 +C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,fkb1a,0 +C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCCO)c1)noc2cn3)c4ccccc4,fkb1a,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,fkb1a,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cnn(C)c1)cc23)sc4C(N)=O)c5ccccc5Cl,fkb1a,0 +C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,fkb1a,0 +C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,fkb1a,0 +Cc4cc(NC(=O)Nc3ncc(CCNc2cc(Nc1nc[nH]n1)ncn2)s3)c(C(F)(F)F)o4,fkb1a,0 +CC(C)(C)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,fkb1a,0 +COc4cc(Nc3ncc2c(C)nc(c1cccc(C(F)(F)F)c1)n2n3)cc(OC)c4OC,fkb1a,0 +NC(=O)c1ccccc1Nc3ccnc(Nc2cccc(O)c2)n3,fkb1a,0 +CC(Nc3ncc(C#N)c(N2CCc1ccccc1C2)n3)c4ccccc4,fkb1a,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,fkb1a,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,fkb1a,0 +Nc4nc3c(Cc2ccc(OCc1ccccc1)cc2)c[nH]c3c(=O)[nH]4,fkb1a,0 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,fkb1a,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(OCc1ccccc1)c2)c3n4,fkb1a,0 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,fkb1a,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,fkb1a,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,fkb1a,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,fkb1a,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,fkb1a,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,fkb1a,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,fkb1a,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,fkb1a,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,fkb1a,0 +Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,fkb1a,0 +Oc2[nH]cnc3c(CC1CCCC1)cnc23,fkb1a,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,fkb1a,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,fkb1a,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,fkb1a,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,fkb1a,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,fkb1a,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,fkb1a,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,fkb1a,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,fkb1a,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,fkb1a,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,fkb1a,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,fkb1a,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,fkb1a,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,fkb1a,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,fkb1a,0 +OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,fkb1a,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,fkb1a,0 +Cc2nc1c(O)[nH]cnc1c2[C@@H]3N[C@H](CO)[C@H](O)C3O,fkb1a,0 +Oc2[nH]cnc3c(Cc1cccnc1)cnc23,fkb1a,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,fkb1a,0 +NC3=NC(=O)C2NC=C(Cc1ccsc1)C2N3,fkb1a,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,fkb1a,0 +Nc2nc(O)c1ncn(CCCCCCP(O)(=O)CP(O)(O)=O)c1n2,fkb1a,0 +Nc3nc(O)c2[nH]c(Cc1cccs1)nc2n3,fkb1a,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,fkb1a,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,fkb1a,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,fkb1a,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,fkb1a,0 +Cc3oc(c2ccc(c1ccccc1)cc2)nc3CCOc4ccc(C[C@H](OCC(F)(F)F)C(O)=O)c5ccccc45,fkb1a,0 +COC(=O)C5Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)cc4OC5=O,fkb1a,0 +COc3cc(c2nc1OCCCc1s2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +CCCc3cc(c1noc2ccccc12)ccc3OCCCOc5cccc(C4SC(=O)NC4=O)c5,fkb1a,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,fkb1a,0 +COc3cc(c2nc1ccccc1s2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +CCC(C4CCc5cc(OCCc3nc(c2cc1ccccc1s2)oc3C)ccc45)C(O)=O,fkb1a,0 +Cc5ccc(OC(C)(Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)cc4)C(O)=O)cc5,fkb1a,0 +COc3cc(c2nc1CCCCc1s2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +OC(=O)Cc3csc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,fkb1a,0 +Cc4cc(Oc3cccc(CNC(=O)c2[nH]c1ccc(Cl)cc1c2C)c3)ccc4CCC(O)=O,fkb1a,0 +OC(=O)Cn3ccc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,fkb1a,0 +Cc3oc(c2ccc(c1ccccc1)cc2)nc3CCOc5ccc(CCC(O)=O)c(CNC(=O)Oc4cnccn4)c5,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)cc5,fkb1a,0 +OC(=O)Cc3csc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(C(=O)OCc3ccccc3)CCC4C(O)=O)c5,fkb1a,0 +C/C(=N\OCc1ccc(F)cc1)C(Cc4ccc(OCCc3nc(c2ccccc2)oc3C)cc4)C(O)=O,fkb1a,0 +COc3cc(c2nc1CCCc1s2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc3cccc4ccccc34)c5,fkb1a,0 +Cc3ccc(c2nc(CCCCC1COC(C)(C(O)=O)OC1)c(C)o2)cc3C,fkb1a,0 +FC(F)(F)S(=O)(=O)Nc3ccc(CNC(=O)c2ccc(c1ccc(Cl)cc1)cc2)cc3,fkb1a,0 +Cc4cc(COc2cc(COc1ccc(C(F)(F)F)cc1)ccc2Sc3ccc(OCC(O)=O)c(C)c3C)no4,fkb1a,0 +FC(F)(F)S(=O)(=O)Nc3ccc(CNC(=O)Cc2ccc(c1ccc(Cl)cc1)cc2)cc3,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,fkb1a,0 +Cc3c(C(=O)c1ccc(Cl)cc1)c2ccc(OC(F)(F)F)cc2n3Cc5cccc(OC4(C(O)=O)CCC4)c5,fkb1a,0 +CCc4ccc(c3ncc(CC)c(N(C)CCCOc2ccc1[C@H](CC(O)=O)CCc1c2)n3)cc4,fkb1a,0 +CCC(C3CCc4cc(OCCc2nc(COc1ccc(Cl)cc1)oc2C)ccc34)C(O)=O,fkb1a,0 +CC(\C=C(/O)c1ccccc1)=N/[C@@H](Cc4ccc(OCCc3nc(c2ccccc2)oc3C)cc4)C(O)=O,fkb1a,0 +COC(=O)C4Cc3ccc(OCCc2nc(c1ccc(C(C)(C)C)cc1)oc2C)cc3OC4=O,fkb1a,0 +CC[C@@H](Cc3ccc(OC)c(C(=O)NCc2ccc(Oc1ccc(F)cc1)cc2)c3)C(O)=O,fkb1a,0 +Cc2nc(c1ccc(C(F)(F)F)cc1)sc2C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCCc4ccc(CC(C(O)=O)c3ccsc3)cc4,fkb1a,0 +C[C@]4(C(O)=O)CCc3ccc(OCCCOc2ccc(C1CCCC1)cc2Cl)cc3O4,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc4cccc(Oc3ccccc3)c4)c5,fkb1a,0 +Cc4cc(CNC(=O)c3cc(c2ccc(c1ccccc1)cc2)n(C)n3)ccc4OC(C)(C)C(O)=O,fkb1a,0 +CCCc2cc(C=C1CCCCC1)ccc2OCCCOc4cccc(C3SC(=O)NC3=O)c4,fkb1a,0 +Cc4cc(CNC(=O)c3cc(c1ccc(C(C)(C)C)cc1)n(CCN2CCOCC2)n3)ccc4OC(C)(C)C(O)=O,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc4cccc(CN(CCCc3ccccc3)CC(O)=O)c4,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCCc4ccc(CC(C(O)=O)n3nccn3)cc4,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc4ccc(CC3(C(O)=O)CCCCO3)cn4,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H](N4CCN(S(=O)(=O)c3ccccc3F)CC4)C(O)=O)cc5,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc4cccc(CN(CCc3ccccc3)CC(O)=O)c4,fkb1a,0 +Cc4cc(CNC(=O)c3cc(c2ccc(c1ccncc1)cc2)n(C)n3)ccc4OC(C)(C)C(O)=O,fkb1a,0 +CC(=O)c1ccccc1N[C@@H](Cc4ccc(OCCc3nc(c2ccccc2)oc3C)cc4)C(O)=O,fkb1a,0 +CCC(Oc5cccc(CN(CCCOc2ccc1OCOc1c2)c4nc3ccccc3o4)c5)C(O)=O,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(c4nn(c3ccccc3)nc4CC(O)=O)c5,fkb1a,0 +Cc4cc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,fkb1a,0 +Cc5cc(OCc4cc(c2ccc(c1ccccc1)cc2)cc(c3ccc(C(F)(F)F)cc3)c4)ccc5OCC(O)=O,fkb1a,0 +OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc(c1ccc(C(F)(F)F)cn1)cc2)ccc34,fkb1a,0 +OC(=O)Cc3coc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,fkb1a,0 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCc1s2)cc3)ccc45,fkb1a,0 +Cc4cc(OCc3nc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,fkb1a,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)nc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,fkb1a,0 +OC(=O)Cc3coc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,fkb1a,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,fkb1a,0 +OC(=O)c1cc(Cl)ccc1NC(=O)c4cccc(S(=O)(=O)N2CCc3c(C2)cccc3C(O)=O)c4,fkb1a,0 +COc5ccc(c3nc(COc2ccc1c(CC(O)=O)cccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,fkb1a,0 +Cc5cc(OCc4nc(c1cccnc1)c(c3ccc(c2ccccc2)cc3)o4)ccc5OCC(O)=O,fkb1a,0 +CCc4cc(Oc3cc(F)cc([C@@H](C)NC(=O)c2c(C)c1cc(Cl)ccc1n2C)c3)ccc4CCC(O)=O,fkb1a,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4ccc(c3ccccc3)cc4)cc5,fkb1a,0 +Cc4ccc(NC(=O)c3cccc(S(=O)(=O)n1ccc2cccc(C)c12)c3)c(C(O)=O)c4,fkb1a,0 +Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,fkb1a,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCc3ccncc3)ccc4OCC(O)=O,fkb1a,0 +Cc6cc(OCc5nc(c2ccc(c1ccccc1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,fkb1a,0 +OC(=O)COc4ccc(SCc1cc(F)ccc1OCc2ccc(C(F)(F)F)cc2)c3CCCc34,fkb1a,0 +OC(=O)COc3ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c4OCCCc34,fkb1a,0 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCCc1s2)cc3)ccc45,fkb1a,0 +Cc4cc(SCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,fkb1a,0 +FC(F)(F)c3ccc(S(=O)(=O)CCNC(=O)c2ccc(c1ccccc1)cc2)nc3,fkb1a,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCCN3CCOCC3)ccc4OCC(O)=O,fkb1a,0 +OC(=O)COc4ccc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)c5CCCc45,fkb1a,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCc3cccnc3)ccc4OCC(O)=O,fkb1a,0 +Cc6cc(OCc5nc(c2ccc(N1CCOCC1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,fkb1a,0 +CCCCOc2ccc(c1ccc(C(O)=O)nc1)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,fkb1a,0 +COc2cc(c1nccs1)ccc2OCCCOc4ccc3[C@H](CC(O)=O)CCc3c4,fkb1a,0 +CC(C)N(Cc1cccc2C=CC(C)(C)Oc12)C(=O)c4ccc(c3ccccc3)cc4,fkb1a,0 +CCc4cc(Oc3cc(F)cc([C@@H](C)NC(=O)c2sc1ccc(Cl)cc1c2C)c3)ccc4CCC(O)=O,fkb1a,0 +Cc5cc(OCc4nc(c2ccc(c1ccccc1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,fkb1a,0 +CCC(Cc3ccc(OCc1ccccc1)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c3)C(O)=O,fkb1a,0 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,fkb1a,0 +Cc5cc(OCc4nc(c2ccc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,fkb1a,0 +CCCc3c(OCCCCOc1cccc(CC(O)=O)c1)ccc4c(c2ccccc2)noc34,fkb1a,0 +Cc3cc(SCc2sc(c1ccc(C(F)(F)F)c(F)c1)nc2C)ccc3OCC(O)=O,fkb1a,0 +OC(=O)Cc3coc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,fkb1a,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4cnc3ccccc3c4)cc5,fkb1a,0 +OC(=O)Cn3ccc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,fkb1a,0 +COC4Oc3cc(O)c2c(OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C)c3C(=O)N4C(=O)NCc5cccc6ccccc56,fkb1a,0 +Cc5c(CCOc2ccc1[C@H](CC(O)=O)CCc1c2)nc(c4ccc(c3ccccc3)cc4)n5C,fkb1a,0 +Cc3sc(c2ccc(c1ccccc1)cc2)nc3CCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4ccc(c3ccccc3)cc4)cc5,fkb1a,0 +Cc3oc(c2ccc(c1ccccc1)cc2)nc3CCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +Cc3oc(c2ccc1ccccc1c2)nc3COc5ccc(CCCC4OC(=O)NC4=O)cc5,fkb1a,0 +Cc3c(C)c2cc(C(=O)NCCCc1ccccc1)ccc2n3Cc5ccc(c4ccccc4C(O)=O)cc5,fkb1a,0 +Cc2cnc1c(C(F)(F)F)cccc1c2c5cccc(CNc3cccc4c(CC(O)=O)cccc34)c5,fkb1a,0 +Cc3nc(c2ccc(c1ccccc1)cc2)n(C)c3CCOc5ccc4[C@H](CC(O)=O)CCc4c5,fkb1a,0 +CCC(NC(=O)c4ccc3cc(C)n(Cc2ccc(c1ccccc1C(O)=O)cc2)c3c4)c5ccccc5,fkb1a,0 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+Cn1cncc1C(OCc2ccc(C#N)cc2C#Cc3ccccn3)c4ccc(C#N)cc4,fnta,1 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSc3ccccc3,fnta,1 +CC(C)N(Cc1ccn(C)n1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)nc2c3cccc(OC(F)(F)F)c3)c4ccc(C#N)cc4,fnta,1 +Cn1cncc1C(OCc2ccc(C#N)cc2/C=C/c3ccccn3)c4ccc(C#N)cc4,fnta,1 +CC(C)N(Cc1cnccn1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CC(C)C[C@H](NC(=O)c2cc(NCc1ccncc1)ccc2c3ccccc3)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)[C@@H]2Cc1ccccc1CN2C(=O)[C@@H](NC(=O)c3c[nH]cn3)C(C)C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)[C@@H]2Cc1ccccc1CN2C(=O)[C@@H](NCCc3c[nH]cn3)C(C)C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(c1cccnc1)S(=O)(=O)c2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,1 +O=C4[C@@H](N(CCc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,1 +O=C(OCc1cccc2OCOc12)N5CCN(Cc3cncn3Cc4ccc(C#N)cc4)CC5,fnta,1 +CC(C)N(Cc1ccco1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CC(C)N(Cc1cccnc1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CSCC[C@H](NC(=O)C4=C(c1ccccc1C)CN(C(=O)N(Cc2ccccc2)Cc3cncs3)CC4)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c2ccc(C#Cc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +Cn1cncc1C(OCc2nc(O)c(C#N)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +Cn4cnc(S(=O)(=O)N(CCN(Cc1cncn1C)c2ccc(C#N)cc2)CC3CCCCC3)c4,fnta,1 +Cn1cncc1CN(CCN(Cc2ccccc2)S(=O)(=O)c3ccccc3)c4ccc(C#N)cc4,fnta,1 +CC(C)N(Cc1ccnn1C)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)COCc3ccccc3,fnta,1 +Cn4c(CNCc1cncn1Cc2ccc(C#N)cc2)c(c3cccc(Cl)c3)cc(C#N)c4=O,fnta,1 +CSCC[C@H](NC(=O)c4cccc(CN(Cc1c[nH]cn1)Cc2cccc3ccccc23)c4)C(O)=O,fnta,1 +O=C3[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)CCCCN3Cc4ccccc4,fnta,1 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4ccccc4,fnta,1 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4ccccn4,fnta,1 +N#Cc5ccc(Cn1cncc1CNCc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1 +CSCC[C@H](NC(=O)c2ccc(CCc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +N#Cc5ccc(COCc1cncn1Cc2ccc(C#N)cc2c3cccc4ccccc34)cc5,fnta,1 +CC(C)N(Cc1cncnc1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CSCC[C@H](NC(=O)[C@@H]2Cc1ccccc1CN2C(=O)[C@@H](NC(=O)Cc3c[nH]cn3)C(C)C)C(O)=O,fnta,1 +Clc5cccc(CN4CC[C@H](N(CCN1CCOCC1)Cc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,1 +N[C@@H](CS)C(=O)Nc3ccc(NS(=O)(=O)Cc1ccccc1)c(C(=O)c2ccccc2)c3,fnta,1 +O=C4[C@@H](N(CCCCc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,1 +Clc4cccc(c1cc(C#N)ncc1COCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,1 +CSCCC(NC(=O)CN2C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c1ccccc1)c3ccccc23)C(O)=O,fnta,1 +O=C3[C@H](NCCc1cncn1Cc2ccc(C#N)cc2)CCN3c4ccccc4,fnta,1 +CN4CCN(c3nc(COC(c1ccc(C#N)cc1)c2cncn2C)ccc3C#N)CC4,fnta,1 +Cn1cncc1C(OCc3c(c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c3=O)c4ccc(C#N)cc4,fnta,1 +N#Cc5ccc(Cn1cncc1COCc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1 +CCCCN(Cc1cncn1Cc2ccc(C#N)cc2)c4ccc(Sc3ccccc3)cc4,fnta,1 +Clc5ccc(C(=O)N4CCN(c3ccc(NCc1cncn1Cc2ccc(C#N)cc2)cc3)CC4)s5,fnta,1 +N[C@@H](CS)C(=O)Nc3ccc(NC(=O)Cc1ccc(Br)cc1)c(C(=O)c2ccccc2)c3,fnta,1 +N#Cc5ccc(Cn1cncc1COCc2ccc(C#N)cc2c3cccc4ccccc34)cc5,fnta,1 +Cn1cncc1C(OCc2cn(C)c(=O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(Oc3ccccc3)c4,fnta,1 +CC(C)C/N=C(\S)N4CCN(c3ccc(N(Cc1c[nH]cn1)S(=O)(=O)c2ccccc2)cc3)CC4,fnta,1 +N#Cc2ccc(Cn1ccnc1)cc2Oc4ccc3ccccc3c4,fnta,1 +CCOc1ncccc1COC(=O)N4CCN(Cc2cncn2Cc3ccc(C#N)cc3)CC4,fnta,1 +CSCC[C@H](NC(=O)c3ccc(NCc2cn(CC1CCCCC1)cn2)cc3c4ccccc4)C(O)=O,fnta,1 +CCCCN(Cc1cncn1Cc2ccc(C#N)cc2)c4ccc(Oc3ccccc3)cc4,fnta,1 +Cn1cncc1C(OCc2cnc(O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cnn(C)c4,fnta,1 +N#Cc5ccc(Cn1cncc1COc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1 +Clc4cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)cn3)c4,fnta,1 +CN(C)CCS(=O)(=O)N3Cc1cc(C#N)ccc1N(Cc2c[nH]cn2)C[C@H]3Cc4ccccc4,fnta,1 +CCc1ccccc1c3cc(COc2cccnc2)ccc3C(=O)N[C@@H](CCSC)C(O)=O,fnta,1 +CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O,fnta,1 +Cn1cncc1CN3CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc4cc(C#N)ccc34,fnta,1 +CCCC[C@H]2CN(c1cccc(Cl)c1)C(=O)CN2Cc3cncn3Cc4ccc(C#N)cc4,fnta,1 +CSCC[C@H](NC(=O)c2ccc(C#Cc1cncnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +CCOc4cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)nc3)c4,fnta,1 +CC(C)N(Cc1ccoc1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +O=C(Cc2c(c1ccccc1)[nH]c3ccccc23)N(CCC#N)C4CC4,fnta,1 +CC(C)N(Cc1cnn(C)c1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,1 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSc3ccncc3,fnta,1 +CC(C)(C)[C@H](NCCCc1c[nH]cn1)C(=O)N3Cc2ccccc2C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O,fnta,1 +Cn1cncc1C(OCc2cc(C#N)ncc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +OC(=O)CC(N(CCc1ccc(F)cc1)Cc3ccc(Oc2ccccc2)cc3)c4c[nH]cn4,fnta,1 +CC(C)C[C@H](NC(=O)c2ccc(OCCn1ccnc1)cc2c3ccccc3)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c2ccc(CNc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +COC(=O)[C@H](CCSC)NC(=O)c2ccc(COCc1ccc(Br)o1)cc2c3ccccc3C,fnta,1 +Cn1cncc1C(OCc2cc(=O)c(C#N)cn2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1 +OC(=O)c4cccc(Oc3ccc(N(Cc1c[nH]cn1)Cc2c[nH]cn2)cc3)c4,fnta,1 +Clc5cccc(CN4CC[C@H](N(CCN1CCNCC1)Cc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,1 +CSCC[C@H](NC(=O)c2ccc(CNCc1c[nH]cn1)cc2c3ccccc3C)C(O)=O,fnta,1 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cn(C)cn4,fnta,1 +CCOC(=O)c2cn(Cc1c[nH]cn1)cc2c3cccc4ccccc34,fnta,1 +CSCC[C@H](NC(=O)c2ccc(CN[C@H](CO)Cc1ccccc1)cc2c3ccccc3C)C(O)=O,fnta,1 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NCc3c[nH]cn3,fnta,1 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1c[nH]cn1)Cc2c[nH]cn2)cc3c4ccccc4C)C(O)=O,fnta,1 +CSCC[C@H](NC(=O)c2ccc(NCc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,1 +Clc4ccc(COC2C(Cn1ccnc1)Sc3ccc(Cl)cc23)c(Cl)c4,fnta,1 +O=C(c1ccccc1)c4ccc(NCc2cncn2Cc3ccc(C#N)cc3)cc4,fnta,1 +CSCC[C@H](NC(=O)c3ccc(NCc1cncn1Cc2ccc(C#N)cc2)cc3c4ccccc4)C(O)=O,fnta,1 +N#Cc5ccc(CN(Cc1cncn1Cc2ccc(C#N)cc2)c4ccc(Oc3ccccc3)cc4)cc5,fnta,1 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cccnc4,fnta,1 +N[C@@H](CS)CN3CCN(C(=O)c1cccc2ccccc12)C[C@@H]3CCOC4CC4,fnta,1 +OC(=O)CC(N(CCCCc1ccccc1)Cc3ccc(Oc2ccccc2)cc3)c4c[nH]cn4,fnta,1 +Clc4cccc(n1cc(C#N)c(=O)cc1CNCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,1 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CNCc3ccccc3,fnta,1 +CSCC[C@H](NC(=O)c2ccc(OCc1cccnc1)cc2c3ccccc3)C(O)=O,fnta,1 +Clc4cccc(c1cc(Cl)ccc1OCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,1 +CS(=O)(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)C[C@H]3CC4CCCCC4,fnta,1 +CC(C)C[C@H](NC(=O)c2ccc(NCc1c[nH]cn1)cc2c3ccccc3)C(O)=O,fnta,1 +O=C(OCc2ccc1OCOc1c2)N5CCN(Cc3cncn3Cc4ccc(C#N)cc4)CC5,fnta,1 +CSCC[C@H](NC(=O)c2ccc(CCc1c[nH]cn1)cc2c3ccccc3C)C(O)=O,fnta,1 +O=C3[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)CCN3CCc4ccccc4,fnta,1 +CN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c4ccc(c3ccc(OCc2ccccc2)cc3)cc4,fnta,0 +OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,fnta,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,fnta,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CC4,fnta,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1csc(C)n1)c2)o3)C4CCCCC4,fnta,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,fnta,0 +OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,fnta,0 +Fc4ccc(Oc3ccc(N1C2(CCS1(=O)=O)C(=O)NC(=O)NC2=O)cn3)cc4,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,fnta,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,fnta,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,fnta,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,fnta,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,fnta,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,fnta,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,fnta,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,fnta,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,fnta,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,fnta,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,fnta,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,fnta,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fnta,0 +CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,fnta,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,fnta,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,fnta,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,fnta,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fnta,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,fnta,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,fnta,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,fnta,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fnta,0 +COc4cc3c(Nc2ccc(SC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,fnta,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,fnta,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,fnta,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fnta,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,fnta,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,fnta,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,fnta,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,fnta,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,fnta,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,fnta,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,fnta,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,fnta,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,fnta,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,fnta,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,fnta,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,fnta,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,fnta,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fnta,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,fnta,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,fnta,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,fnta,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fnta,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fnta,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,fnta,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,fnta,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,fnta,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,fnta,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,fnta,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,fnta,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,fnta,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,fnta,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,fnta,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,fnta,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,fnta,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,fnta,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fnta,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,fnta,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,fnta,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,fnta,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,fnta,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,fnta,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,fnta,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,fnta,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fnta,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,fnta,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,fnta,0 +CC1CC(N)=Nc2ccccc12,fnta,0 +Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,fnta,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,fnta,0 +NC2=NC(c1ccccc1)Cc3ccsc23,fnta,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,fnta,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,fnta,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,fnta,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,fnta,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fnta,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,fnta,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,fnta,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,fnta,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,fnta,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fnta,0 +CC[C@@H](CC=C)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,fnta,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,fnta,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,fnta,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,fnta,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,fnta,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,fnta,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fnta,0 +CCCN(CCC)C(=O)[C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,fnta,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,fnta,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,fnta,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,fnta,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,fnta,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,fnta,0 +CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,fnta,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,fnta,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,fnta,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,fnta,0 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+OC(=O)c2cc(O)c1c(Cl)cc(Cl)cc1n2,gria2,1 +O=C(Cc1cccc2ccccc12)NCCCCCC(=O)N4CCC(CNCCCCNCC3CCNCC3)CC4,gria2,1 +C[C@@]23CC[C@H](CSc1nn[nH]n1)C[C@]2(C)CC(C(O)=O)NC3,gria2,1 +O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCCN3CCCCC3)CC4,gria2,1 +O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCCCn3ccnc3)CC4,gria2,1 +O=N(=O)c2cc1[nH]c(=O)c(=O)[nH]c1cc2C#N,gria2,1 +COc2nc1nc(O)c(O)nc1cc2N(=O)=O,gria2,1 +CCCc2nnc3c(O)nc1cc(Cl)c(Cl)cc1n23,gria2,1 +O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCC3CCCNC3)CC4,gria2,1 +CCCC(=O)N2Cc1ccc(O)cc1CC2C(=O)NCCCNCCCCNCCCN,gria2,1 +CCCC(=O)N[C@@H](Cc2ccc(c1ccccc1)cc2)C(=O)NCCCNCCCCNCCCN,gria2,1 +CSc2c(C#N)c(c1ccc(C(C)(C)C)cc1)c(C(O)=O)n2C,gria2,1 +NCCCNCCCCNCC3CCN(C(=O)Cc1cccc2ccccc12)CC3,gria2,1 +N[C@@H](Cn2c1CSCc1c(=O)[nH]c2=O)C(O)=O,gria2,1 +CCCC(=O)N2C[C@H](OCc1ccccc1)C[C@H]2C(=O)NCCCNCCCCNCCCN,gria2,1 +N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc12)C(O)=O,gria2,1 +NC(Cc1c(O)noc1c2nccs2)C(O)=O,gria2,1 +N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O,gria2,1 +Cn2cnc(c1onc(O)c1CC(N)C(O)=O)n2,gria2,1 +CCCC(=O)NC2(C(=O)NCCCNCCCCNCCCN)Cc1ccccc1C2,gria2,1 +CCc2sc(C(O)=O)c(c1ccc(C(C)(C)C)cc1)c2C#N,gria2,1 +ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,gria2,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(Nc1ccccc1)C2)C(O)=O)cc3)cc4,gria2,0 +Cc4cc(C)c(N(Cc1ccccc1)S(=O)(=O)c3ccc(Oc2ccccc2)cc3)c(C(=O)NO)c4,gria2,0 +C[C@@]4(O)CCCN(S(=O)(=O)c3ccc(OCc1cccc2cccnc12)cc3)[C@H]4C(=O)NO,gria2,0 +OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3Sc5ccc(c4ccncc4)cc5,gria2,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCc5ccc(c4ccccc4)cc5,gria2,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,gria2,0 +COc5ccc(S(=O)(=O)N(Cc1cccnc1)c4c(C)cc(c3ccc2ccccc2c3)cc4C(=O)NO)cc5,gria2,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,gria2,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,gria2,0 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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,gria2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,gria2,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,gria2,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,gria2,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,gria2,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,gria2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,gria2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,gria2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,gria2,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,gria2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,gria2,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,gria2,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,gria2,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,gria2,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,gria2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,gria2,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,gria2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,gria2,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,gria2,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,gria2,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,gria2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,gria2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,gria2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,gria2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,gria2,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,gria2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,gria2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,gria2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,gria2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,gria2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,gria2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,gria2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,gria2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,gria2,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,gria2,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,gria2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,gria2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,gria2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,gria2,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,gria2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,gria2,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,gria2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,gria2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,gria2,0 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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,hdac2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hdac2,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,hdac2,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,hdac2,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hdac2,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,hdac2,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hdac2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,hdac2,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hdac2,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hdac2,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,hdac2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,hdac2,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,hdac2,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,hdac2,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,hdac2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,hdac2,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,hdac2,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,hdac2,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,hdac2,0 +Nc3n\c(=C1\CCNC(=O)c2[nH]c(Br)cc12)c(=O)[nH]3,hdac2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,hdac2,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,hdac2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hdac2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hdac2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,hdac2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hdac2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,hdac2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,hdac2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,hdac2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,hdac2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hdac2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,hdac2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,hdac2,0 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+Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,hdac2,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,hdac2,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hdac2,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hdac2,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hdac2,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,hdac2,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hdac2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hdac2,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hdac2,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hdac2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,hdac2,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hdac2,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hdac2,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hdac2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,hdac2,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,hdac2,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,hdac2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,hdac2,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hdac2,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,hdac2,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hdac2,0 +CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](N)[C@@H]1NC(C)=O,hdac2,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,hdac2,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,hdac2,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac2,0 +CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(O)=O)C[C@H]1N=C(N)N,hdac2,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,hdac2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,hdac2,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,hdac2,0 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+CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,hdac8,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hdac8,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,hdac8,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,hdac8,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hdac8,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hdac8,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,hdac8,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,hdac8,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hdac8,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,hdac8,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hdac8,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,hdac8,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,hdac8,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,hdac8,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,hdac8,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hdac8,0 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+Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,hdac8,0 +O=N(=O)c1cccc2cn(N(=O)=O)nc12,hdac8,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,hdac8,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,hdac8,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,hdac8,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,hdac8,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,hdac8,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,hdac8,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hdac8,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,hdac8,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,hdac8,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,hdac8,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hdac8,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hdac8,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hdac8,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hdac8,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hdac8,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hdac8,0 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+Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc3c(C(O)=O)nnn3c4ccccc4)c5,hdac8,0 +C[C@@H]7C[C@H]6[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c5ccc(c4cnc3ccccc3c4)cc5)C[C@]6(C)[C@H]7C(=O)C8CC8,hdac8,0 +Fc6ccc(n5nc(C1OCCO1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,hdac8,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(Cc2ccccc2)c3c45,hdac8,0 +CN(C)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccc(F)cc2)[C@@H]4OCC3=CC(=O)CCC3=C45)cc6,hdac8,0 +CC4=CC(C)(C)Nc5ccc3c(COc2ccc(c1ccccc1)cc23)c45,hdac8,0 +SC4=Nc3ccc(c2cccc(c1ccccc1)c2)cc3C45CCCCC5,hdac8,0 +Fc5ccc(n4nc(C=O)c3CCCC(Cc1cccc2ccccc12)c34)cc5,hdac8,0 +CC(=O)c5ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C(F)(F)C(F)(F)F)[C@@H]3CCC2=CC(=O)CCC2=C34)cc5,hdac8,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1OC(c2cccc(Cl)c2)c3c45,hdac8,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccccc2C)c3c45,hdac8,0 +CN(C)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@@]12CCCC2=O)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6,hdac8,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2cccc(Br)n2)c3c45,hdac8,0 +Fc4cccc(C(CC(=O)c2ccc(C1CCCCC1)cc2)Nc3ccc(N(=O)=O)cc3)c4,hdac8,0 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+Cc4ccc(c3nc(CCOc2ccc(CC1COC(C)(C(O)=O)OC1)cc2)c(C)o3)cc4,hivint,0 +Cc4cc(Oc3cccc(CNC(=O)c1ccc(C(F)(F)F)cc1Oc2ccccc2)c3)ccc4OC(C)(C)C(O)=O,hivint,0 +Cc3c(C(=O)c1ccc(Cl)cc1)c2ccc(OC(F)(F)F)cc2n3Cc5cccc(OC4(C(O)=O)CCC4)c5,hivint,0 +OC(=O)Cn3ccc4cc(OCc2ccc(Oc1ccc(C(F)(F)F)cc1)cc2)ccc34,hivint,0 +COc5ccc(N4C(C(O)=O)C(Cc3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4=O)cn5,hivint,0 +CCO[C@@H](Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)c5ccsc45)C(O)=O,hivint,0 +Cc2ccc(CNC(=O)c1ccc(C(F)(F)F)cc1F)cc2Oc3ccc(OC(C)(C)C(O)=O)c(C)c3,hivint,0 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,hivint,0 +OC(=O)Cn3ccc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,hivint,0 +CCC(C4CCc5cc(OCCc3nc(c2cc1ccccc1s2)oc3C)ccc45)C(O)=O,hivint,0 +Cc4ccc(c3nc(COc2ccc(CC1COC(C)(C(O)=O)OC1)cc2)c(C)o3)cc4,hivint,0 +OC(=O)Cn3ccc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,hivint,0 +Cc2oc(C1CCCCC1)nc2CCOc4ccc(C[C@](C)(Oc3ccccc3)C(O)=O)cc4,hivint,0 +Cc4ccc(c3nc(CCOc2ccc(CC1COC(C)(C(O)=O)OC1)cc2)c(C)o3)s4,hivint,0 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+Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,hivint,0 +Cc5cc(OCc4nc(c1cccnc1)c(c3ccc(c2ccccc2)cc3)o4)ccc5OCC(O)=O,hivint,0 +Cc4cc(OCc3nc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,hivint,0 +Cc5cc(OCc4nc(c2ccc1OCCCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,hivint,0 +COc5ccc(c3nc(COc2ccc1n(CC(O)=O)ccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,hivint,0 +COc5ccc(c3nc(COc2ccc1OC(C(O)=O)Cc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,hivint,0 +Cc5cc(OCc4nc(c2ccc1OCCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,hivint,0 +Cc5cc(OCc4nc(c2ccc1OCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,hivint,0 +OC(=O)Cc3coc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,hivint,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)nc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,hivint,0 +OC(=O)Cc3coc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,hivint,0 +OC(=O)Cc3coc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,hivint,0 +Cc6cc(OCc5nc(c2ccc(N1CCOCC1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,hivint,0 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+CC(C)CCC3(c1ccccc1)CC(=O)C(SCc2ccccc2)=C(O)O3,hivpr,1 +CCC(c1ccccc1)c3c(O)c2CCCCCCCc2oc3=O,hivpr,1 +CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC=C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23,hivpr,1 +OC(=O)CCCCC3(c1ccccc1)CC(=O)C(SCCc2ccccc2)=C(O)O3,hivpr,1 +CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O,hivpr,1 +CC(C)C3(CCc1ccsc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,1 +CC(C)(C)[C@@H](CC(=O)Nc1ccccc1)C(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3,hivpr,1 +CC(C)C3(CCc1c[nH]cn1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,1 +CC(C)CN([C@H](CO)CCCCNC(=O)CN(c1ccccc1)c2ccccc2)S(=O)(=O)c3ccc(C)cc3,hivpr,1 +CC(C)C3(CCc1csc(N)n1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,1 +COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN3[C@@H](Cc2ccccc2)COC(CC=C)C3=O)cc4,hivpr,1 +CCC(C)C(NC(=O)C(NCC(O)C(CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc2ccccn2,hivpr,1 +COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc3ccccc3)cc4,hivpr,1 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+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccc2ncccc2c3)NC(=O)OC(C)(C)C,hivpr,1 +CCCC4(CCc1ccccc1)CC(=O)C(C(C2CC2)c3ccccc3)=C(O)O4,hivpr,1 +COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC3CCSC3)cc4,hivpr,1 +Cc4ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)cc4,hivpr,1 +CC(C)CN([C@H](CO)CCCCNC(=O)CN(CCc1ccccc1)c2ccccc2)S(=O)(=O)c3ccc(C)cc3,hivpr,1 +CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)C(F)(F)C(=O)NCc2ccccc2,hivpr,1 +Oc2oc(c1ccccc1)cc(=O)c2C(SC3CCCC3)C4CCCC4,hivpr,1 +CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc2cccs2)S(=O)(=O)c3ccc(N)cc3,hivpr,1 +CCCC3(CCc1ccccc1)CC(=O)C(C(C=C)c2ccccc2)=C(O)O3,hivpr,1 +CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc2cccnc2)S(=O)(=O)c3ccc(N)cc3,hivpr,1 +CC(C)C3(CCc1cncs1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,1 +COc4ccc(S(=O)(=O)N(CC1CCCC1)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCC3COCO3)cc4,hivpr,1 +Oc2oc(c1ccccc1)cc(=O)c2C(CC3CC3)SC4CCCCC4,hivpr,1 +CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)CO,hivpr,1 +COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C,hivpr,1 +NC(=O)c2[nH]c1ccc(Cl)cc1c2S(=O)(=O)c3ccccc3,hivpr,1 +CCC(c1ccccc1)c3c(O)c2CCCCCCc2oc3=O,hivpr,1 +OC3=C(C(C1CC1)c2ccccc2)COC4=C3CCCCCCC4,hivpr,1 +COc3ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC2CCCCC2)cc3,hivpr,1 +Clc4ccc3[nH]c(c1ncc[nH]1)c(S(=O)(=O)c2ccccc2)c3c4,hivpr,1 +CC(C)CN([C@@H](CCCCNC(=O)OCC2c1ccccc1c3ccccc23)C(O)=O)S(=O)(=O)c4cccs4,hivpr,1 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hivpr,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,hivpr,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,hivpr,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,hivpr,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,hivpr,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,hivpr,0 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+CC(=O)c3cc(C(=O)N1CC[C@@H](O)C1)c(Nc2ccc(I)cc2F)n3C,hivrt,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hivrt,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,hivrt,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,hivrt,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,hivrt,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,hivrt,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hivrt,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hivrt,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,hivrt,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,hivrt,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,hivrt,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hivrt,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,hivrt,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,hivrt,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,hivrt,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,hivrt,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hivrt,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,hivrt,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,hivrt,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,hivrt,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,hivrt,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,hivrt,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,hivrt,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hivrt,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,hivrt,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,hivrt,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,hivrt,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,hivrt,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hivrt,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,hivrt,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,hivrt,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,hivrt,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hivrt,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,hivrt,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,hivrt,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,hivrt,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,hivrt,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,hivrt,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,hivrt,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,hivrt,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,hivrt,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hivrt,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,hivrt,0 +Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,hivrt,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,hivrt,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,hivrt,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,hivrt,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,hivrt,0 +NC2=NC(c1ccco1)Cc3ccccc23,hivrt,0 +NC2=NC(Cc1ccccc1)CCC2,hivrt,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,hivrt,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,hivrt,0 +NC2=NC(c1ccccc1)Cc3sccc23,hivrt,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,hivrt,0 +CN(Cc1cc(Cl)ccc1C#N)C2CCCNC2,hivrt,0 +Nc2nc(CCc1ccccc1)cs2,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,hivrt,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,hivrt,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,hivrt,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hivrt,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hivrt,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hivrt,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,hivrt,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hivrt,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hivrt,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hivrt,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hivrt,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,hivrt,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,hivrt,0 +CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,hivrt,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,hivrt,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hivrt,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hivrt,0 +CC[C@H](CC=C)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,hivrt,0 +CC[C@@H](CC=C)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,hivrt,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,hivrt,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,hivrt,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,hivrt,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,hivrt,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,hivrt,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,hivrt,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,hivrt,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,hivrt,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,hivrt,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,hmdh,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,hmdh,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,hmdh,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,hmdh,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hmdh,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,hmdh,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hmdh,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,hmdh,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,hmdh,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,hmdh,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,hmdh,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,hmdh,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,hmdh,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,hmdh,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,hmdh,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hmdh,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,hmdh,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,hmdh,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,hmdh,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,hmdh,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hmdh,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,hmdh,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hmdh,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hmdh,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,hmdh,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,hmdh,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hmdh,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hmdh,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,hmdh,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,hmdh,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,hmdh,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,hmdh,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,hmdh,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,hmdh,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,hmdh,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,hmdh,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,hmdh,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,hmdh,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,hmdh,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,hmdh,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,hmdh,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,hmdh,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hmdh,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,hmdh,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,hmdh,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,hmdh,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,hmdh,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,hmdh,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,hmdh,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,hmdh,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,hmdh,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,hmdh,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,hmdh,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,hmdh,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,hmdh,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,hmdh,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,hmdh,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,hmdh,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,hmdh,0 +NC2=NC(c1ccco1)Cc3ccccc23,hmdh,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,hmdh,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,hmdh,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,hmdh,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,hmdh,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,hmdh,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,hmdh,0 +O=N(=O)c1cccc2cn(N(=O)=O)nc12,hmdh,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hmdh,0 +NCc2cccc(NC(=N)c1ccccn1)c2,hmdh,0 +N[C@@H](CCCNC(=N)NN(=O)=O)C(=O)NC1CCNCC1,hmdh,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hmdh,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hmdh,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hmdh,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hmdh,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hmdh,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hmdh,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,hmdh,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hmdh,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,hmdh,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,hmdh,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,hmdh,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,hmdh,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,hmdh,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,hmdh,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,hmdh,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,hmdh,0 +CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,hmdh,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,hmdh,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,hmdh,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,hmdh,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,hmdh,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,hmdh,0 +CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,hmdh,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,hmdh,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hmdh,0 +CCC(CC)C(NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C(O)=O)C[C@H]1NC(N)=N,hmdh,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)C=C,hmdh,0 +CC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,hmdh,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,hmdh,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,hmdh,0 +CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](N)[C@@H]1NC(C)=O,hmdh,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hmdh,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCC2,hmdh,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,hmdh,0 +Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,hmdh,0 +CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,hmdh,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4ccc(c3ccccc3)cc4,hmdh,0 +CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cccc1n2S(=O)(=O)c3ccccc3,hmdh,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c1ccccc1)cccc2n3Cc4ccccc4,hmdh,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccc(F)cc4,hmdh,0 +COC(=O)COc3cc1CCCc1c4n(Cc2cccc(F)c2)c(C)c(C(=O)C(N)=O)c34,hmdh,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4cccc(F)c4,hmdh,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3CC4CCCCC4,hmdh,0 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+OC(=O)[C@H]3[C@H](Cn2c(=O)nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,hxk4,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1csc(C)n1)c2)o3)C4CCCCC4,hxk4,0 +C[C@@]4(O)CCCN(S(=O)(=O)c3ccc(OCc1cccc2cccnc12)cc3)[C@H]4C(=O)NO,hxk4,0 +COc4ccc(CNC(=O)c3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,hxk4,0 +C[C@@]4(O)CCCN(S(=O)(=O)c3ccc(OCc1cccc2ccncc12)cc3)[C@H]4C(=O)NO,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,hxk4,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,hxk4,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hxk4,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,hxk4,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,hxk4,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,hxk4,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,hxk4,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hxk4,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,hxk4,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,hxk4,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,hxk4,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,hxk4,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,hxk4,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,hxk4,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,hxk4,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,hxk4,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,hxk4,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,hxk4,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hxk4,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,hxk4,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,hxk4,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccc(OCCN2CCCC2)cc3)nnc4c5,hxk4,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,hxk4,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,hxk4,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,hxk4,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,hxk4,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,hxk4,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,hxk4,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,hxk4,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,hxk4,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,hxk4,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,hxk4,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,hxk4,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,hxk4,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,hxk4,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hxk4,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,hxk4,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,hxk4,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,hxk4,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,hxk4,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hxk4,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,hxk4,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,hxk4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,hxk4,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,hxk4,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,hxk4,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,hxk4,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,hxk4,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,hxk4,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,hxk4,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hxk4,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,hxk4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,hxk4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,hxk4,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hxk4,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,hxk4,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,hxk4,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hxk4,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,hxk4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,hxk4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,hxk4,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,hxk4,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,hxk4,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,hxk4,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,hxk4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,hxk4,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,hxk4,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,hxk4,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,hxk4,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,hxk4,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,hxk4,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,hxk4,0 +NCc2cccc(NC(=N)c1ccccn1)c2,hxk4,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hxk4,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,hxk4,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,hxk4,0 +NCc2cccc(NC(=N)c1ccco1)c2,hxk4,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,hxk4,0 +NC2=NC(Cc1ccccc1)CCC2,hxk4,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hxk4,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,hxk4,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,hxk4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,hxk4,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,hxk4,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hxk4,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hxk4,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hxk4,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hxk4,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,hxk4,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,hxk4,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,hxk4,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,hxk4,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,hxk4,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,hxk4,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,hxk4,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0 +CCC(CC)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,hxk4,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,hxk4,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,hxk4,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,hxk4,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,hxk4,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,hxk4,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,hxk4,0 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC2=CCC(C1=CC(=O)OC1O)OC2O,hxk4,0 +COc4ccc3n(Cc2cccc(OCc1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,hxk4,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,hxk4,0 +Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,hxk4,0 +CCc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,hxk4,0 +CCCCc3nc(C2=NOC(C(=O)Oc1ccccc1)C2)c(Cl)[nH]3,hxk4,0 +CCCCCCCCCCCCCCOc4ccc(N3CCN(C(=O)c2ccc(Cc1noc(=O)[nH]1)cc2)CC3)cc4,hxk4,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,hxk4,0 +OC(=O)c3ccc(OCC(=O)COc2ccc(SCCCCc1ccccc1)cc2)cc3,hxk4,0 +OC(=O)C[C@@H](CSc2ccc(Cc1ccccc1)cc2)NC(=O)CCCCCCc3ccccc3,hxk4,0 +CCCCc3nc(C2=NOC(c1ccccc1)C2)c(Cl)[nH]3,hxk4,0 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+CC4(Cc1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,hxk4,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=O)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,hxk4,0 +O=C4COC1(CCCCC1)c3cc(c2ccc(C#N)[nH]2)ccc3N4,hxk4,0 +Clc4cccc(c3ccc2NC(=O)C1(CCC1)c2c3)c4,hxk4,0 +Sc3nc2ccc(c1cccc(N(=O)=O)c1)cc2n3Cc4ccccc4,hxk4,0 +Clc4cccc(c3ccc2NC(=O)C1(CC1)c2c3)c4,hxk4,0 +SC3=Nc2ccc(c1cccc(Cl)c1)cc2C34CCCC4,hxk4,0 +CC3(C)OC(=O)Nc2ccc(c1cc(F)cc(Cl)c1)cc23,hxk4,0 +CC2=CC(C)(C)Nc3ccc(c1ccc(N(=O)=O)s1)cc23,hxk4,0 +Fc4ccc(c3ccc2[nH]c(=S)n(C1CCCC1)c2c3)cc4Cl,hxk4,0 +SC3=Nc2ccc(c1cccc(Cl)c1)cc2C34CCC4,hxk4,0 +O=C3Nc2ccc(c1cccc(C#N)c1)cc2C34CCCCC4,hxk4,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=S)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,hxk4,0 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3c4ccccc4,hxk4,0 +Cc3cccc(c2ccc1C(=N\O)\CC(C)(C)c1c2)c3,hxk4,0 +CC2=NCC(=O)Nc3ccc(c1ccc(F)c(Cl)c1)cc23,hxk4,0 +CC4(C)OC(c1ccccc1)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,hxk4,0 +Fc4cccc(C(CC(=O)c2ccc(C1CCCCC1)cc2)Nc3ccc(N(=O)=O)cc3)c4,hxk4,0 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+CC3(C)C(S)=Nc2ccc(c1cccc(Cl)c1)cc23,hxk4,0 +OC(=O)c5ccc(S(=O)(=O)Oc4ccc(c3ccc(c1coc2ccccc12)cc3)cc4)cc5O,hxk4,0 +OC(=O)[C@H](Oc5ccc(c4ccc(c2c(Cc1ccc(O)cc1O)sc3ccccc23)cc4)cc5)c6ccccc6,hxk4,0 +OC(=O)c6ccc(COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)cc6,hxk4,0 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,hxk4,0 +OC(=O)\C=C\C(=O)Nc5cc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)ccc5O,hxk4,0 +OC(=O)c3cccc(\C=C\c2ccc1cc(Br)c(C(F)(F)P(O)(O)=O)cc1n2)c3,hxk4,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3c(Cc2ccccc2)oc4ncccc34)cc5)cc6,hxk4,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3oc2ccccc2c3Cc4ccccc4)cc5)cc6,hxk4,0 +O=C6CC(c5ccc(CC(NS(=O)(=O)c2ccc(c1ccccc1)cc2)c4nc3ccccc3[nH]4)cc5)S(=O)(=O)N6,hxk4,0 +OC(=O)c6ccc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)sc3ccccc23)cc4)cc5)cc6O,hxk4,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c5ccc(c4ccc(OCn3cnnn3)cc4)cc5,hxk4,0 +OC(=O)[C@H]5Cc4cc(NC(=O)CCC3CSC(c1ccccc1)(c2ccccc2)S3)ccc4CO5,hxk4,0 +OS(=O)(=O)CCn5c(=S)s\c(=C/c2cn(c1ccccc1)nc2c4ccc(OCc3ccccc3F)cc4)c5=O,hxk4,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,igf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,igf1r,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,igf1r,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,igf1r,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,igf1r,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,igf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,igf1r,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,igf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,igf1r,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,igf1r,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,igf1r,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,igf1r,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,igf1r,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,igf1r,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,igf1r,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,igf1r,0 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+COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,igf1r,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,igf1r,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,igf1r,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,igf1r,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,igf1r,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,igf1r,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,igf1r,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,igf1r,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,igf1r,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,igf1r,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,igf1r,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,igf1r,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,igf1r,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,igf1r,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,igf1r,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,igf1r,0 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+OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c2c(F)cccc2Cl,ital,1 +Clc3ccc(Sc2ccc(/C=C/C(=O)NCCCN1CCCC1=O)cc2N(=O)=O)c(Cl)c3,ital,1 +FC(F)(F)c3cc(C1CC1C(=O)NCCCN2CCCC2=O)ccc3Sc4ccccc4N5CCCC5,ital,1 +CN1C5CCC1CC(Nc4cccc(Sc3ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c3C(F)(F)F)c4)C5,ital,1 +CN4CCC(Nc3cccc(Sc2ccc(/C=C/C(=O)N1CCOCC1)c(C(F)(F)F)c2C(F)(F)F)c3)CC4,ital,1 +FC(F)(F)c4c(Sc1ccccc1OCc2cccs2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,ital,1 +CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]23CNCC3c4ccc(C#N)cc4,ital,1 +OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c5c(Cl)cc4CN(C(=O)c3cc2ccccc2o3)CCc4c5Cl,ital,1 +Clc3ccc(Sc1ccccc1NCCCN2CCOCC2)c(Cl)c3,ital,1 +CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(c4ccc(c3nnn[nH]3)cn4)C[C@H]5c6ccc(C#N)cc6,ital,1 +Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN4CCOCC4,ital,1 +Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3/C=C/C(=O)N4CCOCC4,ital,1 +FC(F)(F)c4c(Sc2cccc(OC1CCSCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,ital,1 +CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(c3ccc(C(O)=O)cn3)C[C@H]4c5ccc(C#N)cc5,ital,1 +CC(C)c1ccccc1Sc4ccc(C2CC2C(=O)NCCCN3CCCC3=O)c(Cl)c4Cl,ital,1 +CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)Cc2ccccc2)C(C)(C)C,ital,0 +ONC(=O)c1c(F)cccc1S(=O)(=O)N3CCC(Oc2ccc(C(F)(F)F)cc2)CC3,ital,0 +FC(F)(C(=O)CC(CCc1ccccc1)C=C)c3ccc(Cc2ccccc2)cc3,ital,0 +Cc5cc(COc3ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)c1ccccc1)CC2)cc3)c4ccccc4n5,ital,0 +COc4ccc(S(=O)(=O)N(Cc1ccccc1)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc4,ital,0 +COc4ccc(S(=O)(=O)N3CCCN(C(=O)c1ccccc1c2ccccc2)CC3C(=O)NO)cc4,ital,0 +ONC(=O)C3CN(C(=O)c1ccccc1)c2ccccc2CN3S(=O)(=O)c5ccc(Oc4ccc(Cl)cc4)cc5,ital,0 +CN(C[C@@H]([C@@H](CC1CCCC1)C(=O)N2CCCCC2)C(=O)NO)S(=O)(=O)c3cccc4ccccc34,ital,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,ital,0 +CC(C)[C@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2c(OCc1ccccc1)cccc2o3)cc4)cc5)C(O)=O,ital,0 +COc5ccc(S(=O)(=O)N(C)c4c(CN1CCN(C)CC1)cc(c3ccc2ccccc2c3)cc4C(=O)NO)cc5,ital,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCCc5ccc(c4ccc(Cl)cc4)cc5,ital,0 +CNC(=O)[C@H](NC(=O)c4ccc(c3cccc(CNC(=O)c2cn1ccccc1n2)c3)o4)C5CCCCC5,ital,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,ital,0 +ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,ital,0 +COc4ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C)cc(c2cccc(C(F)(F)F)c2)cc3C(=O)NO)cc4,ital,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1ccnc2ccccc12)cc3)[C@H]4C(=O)NO,ital,0 +OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,ital,0 +ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,ital,0 +Cc4cc(C)c(N(Cc1ccccc1)S(=O)(=O)c3ccc(OCCc2ccccc2)cc3)c(C(=O)NO)c4,ital,0 +C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1cncc2ccccc12)cc3)CCN4C(C)=O,ital,0 +C[C@H]3[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCc1ccc(F)cc1)cc2)CCN3C(C)=O,ital,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1nccc2ccccc12)cc3)[C@H]4C(=O)NO,ital,0 +C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1ccnc2ccccc12)cc3)CCN4C(C)=O,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,ital,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,ital,0 +Fc3ccc(C(=O)NOCC1CC1)c(Nc2ccc(I)cc2Cl)c3F,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,ital,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ital,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,ital,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,ital,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,ital,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,ital,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,ital,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,ital,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,ital,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,ital,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,ital,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,ital,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,ital,0 +CC(=O)c3cc(C(=O)N1CC[C@@H](O)C1)c(Nc2ccc(I)cc2F)n3C,ital,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,ital,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,ital,0 +NC(Sc1ccccc1N)C(C#N)c2ccccc2,ital,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,ital,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,ital,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,ital,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,ital,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,ital,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,ital,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,ital,0 +Cn3cc(C(=O)NOCC1CC1)c(Nc2ccc(Br)cc2F)c(F)c3=O,ital,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,ital,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,ital,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,ital,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,ital,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ital,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ital,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,ital,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ital,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,ital,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,ital,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ital,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,ital,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,ital,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,ital,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,ital,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,ital,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ital,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,ital,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,ital,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,ital,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,ital,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ital,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,ital,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,ital,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,ital,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,ital,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,ital,0 +NC2=NC(c1ccco1)Cc3ccccc23,ital,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,ital,0 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+O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,ital,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,ital,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,ital,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,ital,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,ital,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,ital,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,ital,0 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,ital,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,ital,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,ital,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,ital,0 +Oc2[nH]cnc3c(CC1CCCC1)cnc23,ital,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,ital,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,ital,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,ital,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,ital,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,ital,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,ital,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,ital,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,ital,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,ital,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,ital,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,ital,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,ital,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,ital,0 +Oc2[nH]cnc3c(C(CC#N)c1cccnc1)cnc23,ital,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,ital,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,ital,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,ital,0 +Oc2[nH]cnc3c(Cc1cccnc1)cnc23,ital,0 +Nc3nc(O)c2nc(N)n(Cc1ccco1)c2n3,ital,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,ital,0 +Nc3nc(O)c2[nH]cc(CC1CCCO1)c2n3,ital,0 +Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,ital,0 +Nc3nc(O)c2[nH]cc(Cc1cccs1)c2n3,ital,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,ital,0 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,ital,0 +Nc3nc(O)c2[nH]c(N)c(Cc1ccsc1)c2n3,ital,0 +Nc3nc(O)c2N=C(Cc1ccsc1)Cc2n3,ital,0 +Cc4cc(CNC(=O)c3cc(c1ccc(C(C)(C)C)cc1)n(Cc2ccccc2)n3)ccc4OC(C)(C)C(O)=O,ital,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc4ccc3ccccc3c4)c5,ital,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(CN(CC(O)=O)Cc4ccc3ccccc3c4)cc5,ital,0 +CC(C)OC(Cc3ccc(OCCc2noc(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2)cc3)C(O)=O,ital,0 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+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,jak2,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,jak2,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,jak2,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,jak2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,jak2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,jak2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,jak2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,jak2,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,jak2,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,jak2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,jak2,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,jak2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,jak2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,jak2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,jak2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,jak2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,jak2,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,jak2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,jak2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,jak2,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,jak2,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,jak2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,jak2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,jak2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,jak2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,jak2,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,jak2,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,jak2,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,jak2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,jak2,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,jak2,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,jak2,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,jak2,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,jak2,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,jak2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,jak2,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,jak2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,jak2,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,jak2,0 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+CC(C)(CC(O)(Cc2ccc1ccccc1c2)C(=O)Nc4ccc3C(=O)OCc3c4)c5ccccc5,kpcb,0 +CC3=CC(C)(C)Nc4cc2[nH]c1ccccc1c2cc34,kpcb,0 +CC3CC(C)(C)Nc4c(C)cc(c2cc1ccccc1[nH]2)c(Cl)c34,kpcb,0 +CC3=CC(C)(C)Nc4cc2oc1ccccc1c2cc34,kpcb,0 +CC4(c1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,kpcb,0 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,kpcb,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3oc2ccccc2c3Cc4ccccc4)cc5)cc6,kpcb,0 +OC(=O)c6cc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)ccc6O,kpcb,0 +OC(=O)c6ccc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)sc3ccccc23)cc4)cc5)cc6O,kpcb,0 +Cc5sc(Cc1ccccc1)c(c4ccc(c3ccc(OS(=O)(=O)c2ccc(C(O)=O)c(O)c2)cc3)cc4)c5C,kpcb,0 +CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc3ccc([C@@H]2CC(=O)NS2(=O)=O)cc3)c5nc4ccccc4[nH]5,kpcb,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)C4=NC[C@@H](Cc3ccccc3F)N4)c5,kpcb,0 +OC(=O)[C@H](Oc5ccc(c4ccc(c2c(Cc1ccc(O)cc1O)sc3ccccc23)cc4)cc5)c6ccccc6,kpcb,0 +Cc5cc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc(C)c5OC(Cc6ccccc6)C(O)=O,kpcb,0 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+Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,lck,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,lck,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,lck,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,lck,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,lck,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,lck,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,lck,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,lck,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,lck,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,lck,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,lck,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,lck,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,lck,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,lck,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,lck,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,lck,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,lck,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,lck,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,lck,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,lck,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,lck,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,lck,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,lck,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,lck,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,lck,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,lck,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,lck,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,lck,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,lck,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,lck,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,lck,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,lck,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,lck,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,lck,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,lck,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,lck,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,lck,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,lck,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,lck,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,lck,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,lck,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,lck,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,lck,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,lck,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,lck,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,lck,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,lck,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,lck,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,lck,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,lck,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,lck,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,lck,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,lck,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,lck,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,lck,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,lck,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,lck,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,lck,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,lck,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,lck,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,lck,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,lck,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,lck,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,lck,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,lck,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,lck,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,lck,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,lck,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,lck,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,lck,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,lck,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,lck,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,lck,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,lck,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,lck,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,lck,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,lck,0 +NCc2cccc(NC(=N)c1ccccn1)c2,lck,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,lck,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,lck,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,lck,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,lck,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,lck,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,lck,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,lck,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,lck,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,lck,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,lck,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 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+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,lck,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,lck,0 +CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,lck,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,lck,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,lck,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,lck,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,lck,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,lck,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,lck,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,lck,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,lck,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,lck,0 +CCC[C@@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,lck,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,lck,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,lck,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,lck,0 +C[C@@H]5CC[C@]4(C(O)=O)CC[C@]3(C)C(=CC[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@@]23C)[C@@H]4[C@H]5C,lck,0 +CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,lck,0 +Cc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2CCCCc2c3n4Cc5ccccc5,lck,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,lck,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc4ccccc34,lck,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,lck,0 +Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,lck,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,lck,0 +Cc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3ccccc3c4ccccc4,lck,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,lck,0 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+OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,lck,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,lck,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,lck,0 +Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,lck,0 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,lck,0 +Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,lck,0 +Nc3nc(O)c2[nH]c(NCc1ccsc1)nc2n3,lck,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,lck,0 +Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,lck,0 +OC[C@@H]3N[C@H](c2cc1nc[nH]c(=O)c1[nH]2)[C@H](O)[C@@H]3O,lck,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,lck,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,lck,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)cc5,lck,0 +Cc3oc(c2ccc(c1ccccc1)cc2)nc3CCOc4ccc(C[C@H](OCC(F)(F)F)C(O)=O)c5ccccc45,lck,0 +CCC(C4CCc5cc(OCCc3nc(c1cccc2ccccc12)oc3C)ccc45)C(O)=O,lck,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,lck,0 +CCC(C4CCc5cc(OCCc3nc(c2ccc1ccccc1c2)oc3C)ccc45)C(O)=O,lck,0 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+CC[C@@H](Oc4cccc(n2c(C)c(C(=O)c1ccc(OC)cc1)c3ccc(OC(F)(F)F)cc23)c4)C(O)=O,lck,0 +Cc4cc(SCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,lck,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,lck,0 +Cc5cc(OCc4cc(c2ccc(c1ccccc1)cc2)cc(c3ccc(C(F)(F)F)cc3)c4)ccc5OCC(O)=O,lck,0 +Cc6cc(OCc5nc(c2ccc(c1ccccc1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,lck,0 +Cc4cc(OCc3nc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,lck,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)nc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,lck,0 +CCO[C@@H](Cc5ccc(OCC=C(c2ccc(c1ccccc1)cc2)c4ccc(c3ccccc3)cc4)cc5)C(O)=O,lck,0 +OC(=O)c1cc(Cl)ccc1NC(=O)c4cccc(S(=O)(=O)N2CCc3c(C2)cccc3C(O)=O)c4,lck,0 +COc5ccc(c3nc(COc2ccc1OC(C(O)=O)Cc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,lck,0 +COc5ccc(c3nc(COc2ccc1c(CC(O)=O)cccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,lck,0 +OC(=O)Cc5ccc(COc4cccc(c2c(Cc1ccccc1)cnc3c(C(F)(F)F)cccc23)c4)cc5,lck,0 +Cc6cc(OCc5nc(c2ccc(N1CCOCC1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,lck,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4ccc3ccccc3c4)cc5,lck,0 +Cc5cc(OCc4nc(c2ccc1OCCCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +Cc5cc(OCc4nc(c2ccc(c1ccccc1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +Cc5cc(OCc4nc(c2ccc1[nH]c(=O)oc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +Cc4ccc(NC(=O)c3cccc(S(=O)(=O)n1ccc2cccc(C)c12)c3)c(C(O)=O)c4,lck,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4cnc3ccccc3c4)cc5,lck,0 +CCCCOc2ccc(c1cccc(C(O)=O)c1C)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,lck,0 +OC(=O)COc4ccc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)c5CCCc45,lck,0 +COc5ccc(c3nc(COc2ccc1n(CC(O)=O)ccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,lck,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4cnc3ccccc3c4)cc5,lck,0 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,lck,0 +Cc4cc3cc(C(/C=C\COc1ccc(OCC(O)=O)c(C)c1)C#Cc2ccc(F)cc2)ccc3o4,lck,0 +Cc5cc(OCc4nc(c2ccc1OCCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +CC(C)Oc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4ccc(c3ccccc3)cc4)cc5,lck,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4cc3ccccc3o4)cc5,lck,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4ccc(c3ccccc3)cc4)cc5,lck,0 +OC(=O)Cc5ccc(CNc4cccc(c2c(Cc1ccccc1)cnc3c(Cl)cccc23)c4)cc5,lck,0 +OC(=O)Cc3coc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,lck,0 +Cc5cc(OCc4nc(c2ccc(N1CCCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +OC(=O)Cc3coc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,lck,0 +Cc5cc(OCc4nc(c2ccc1OCOc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,lck,0 +CCCCOc2ccc(c1ccc(C(O)=O)nc1)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,lck,0 +FC(F)(F)c3ccc(S(=O)(=O)CCNC(=O)c2ccc(c1ccccc1)cc2)nc3,lck,0 +Cc5cc(OCc4nc(c1cccnc1)c(c3ccc(c2ccccc2)cc3)o4)ccc5OCC(O)=O,lck,0 +OC(=O)Cc3csc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,lck,0 +CCC(Cc3ccc(OCc1ccccc1)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c3)C(O)=O,lck,0 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+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mapk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mapk2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mapk2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mapk2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mapk2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mapk2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mapk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mapk2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mapk2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,mapk2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mapk2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mapk2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mapk2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mapk2,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mapk2,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mapk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mapk2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,mapk2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mapk2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mapk2,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,mapk2,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,mapk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mapk2,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mapk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mapk2,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,mapk2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mapk2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,mapk2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mapk2,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,mapk2,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mapk2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,mapk2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mapk2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,mapk2,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,mapk2,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mapk2,0 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+Cn4c(=O)c2[nH]c(Cc1ccccc1)nc2n5CC3(CCCC3)N=c45,mcr,0 +CCCCCN2C(=O)CN(C)c3ncc(c1ccc(F)c(F)c1)cc23,mcr,0 +CCOc1ccccc1c4nc(O)c3nnc(C2CCCC2)n3n4,mcr,0 +CCc1cc(C(C)=O)c(O)cc1OCc3cccc(C(=O)Nc2nc(CC(=O)NO)cs2)n3,mcr,0 +CCCc2nn(C)c3c(=O)[nH]c(c1ccccc1OCC)nc23,mcr,0 +Fc4ccc(c3[nH]c(c1ccc(F)cc1)c2CCCc23)cc4,mcr,0 +CCN(O)CCc3ccc2OCc1ccccc1C(O)c2c3,mcr,0 +Fc4ccc(c3[nH]c(c1ccc(F)cc1)c2CCCCc23)cc4,mcr,0 +Oc3ccc2cc(c1cc(O)cc(O)c1)oc2c3,mcr,0 +C1CCc3c(C1)c(c2ccccc2)nn3c4ccccc4,mcr,0 +C1C=CCc3c1c(c2ccccc2)[nH]c3c4ccccc4,mcr,0 +CN(O)CCc3ccc2OCc1ccccc1C(=O)c2c3,mcr,0 +Cc3ccc(Cl)c(Nc1ccccc1C(=O)NCCOc2ccccc2)c3Cl,mcr,0 +CC(C(O)=O)c3ccc2OCc1ccccc1Oc2c3,mcr,0 +CC\C(=C/c1cc(O)cc(O)c1)c3ccc2ccccc2c3,mcr,0 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(=S)o2)c3,mcr,0 +FC(F)(F)c3cccc(Nc1ccccc1c2n[nH]c(S)n2)c3,mcr,0 +Cc2cc(CCc1ccc(F)cc1)cc(C)c2O,mcr,0 +CN3C(C(=O)Nc1ccccn1)=C(O)c2ccccc2S3(=O)=O,mcr,0 +Cc3ccc(Cl)c(Nc1ccccc1C(=O)NOCc2ccc(N(=O)=O)cc2)c3Cl,mcr,0 +FC(F)(F)c3cccc(Nc1ncccc1c2nnc(S)o2)c3,mcr,0 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+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,met,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,met,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,met,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,met,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,met,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,met,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,met,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,met,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,met,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,met,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,met,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,met,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,met,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,met,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,met,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc4cc3c(Nc2ccc(SC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,met,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,met,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,met,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,met,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,met,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,met,0 +COc4cc3c(Nc2ccc(Sc1nccs1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,met,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,met,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,met,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,met,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,met,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,met,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,met,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,met,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,met,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,met,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,met,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,met,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,met,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,met,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,met,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,met,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,met,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,met,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,met,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,met,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,met,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,met,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,met,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,met,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,met,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,met,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,met,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,met,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,met,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,met,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,met,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,met,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,met,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,met,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,met,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,met,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,met,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,met,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,met,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,met,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,met,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,met,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,met,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,met,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,met,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,met,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,met,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,met,0 +CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,met,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,met,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,met,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,met,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,met,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,met,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,met,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,met,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,met,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,met,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,met,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,met,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,met,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,met,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,met,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,met,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,met,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,met,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,met,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,met,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,met,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,met,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,met,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,met,0 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+OC(=O)[C@H]3[C@H](CN2C(=O)c1ccccc1S2(=O)=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,mk01,0 +OC(=O)C(CC#CCOc1ccccc1)NS(=O)(=O)c3ccc(NC(=O)c2ccc(Br)cc2)cc3,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,mk01,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,mk01,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,mk01,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,mk01,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,mk01,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,mk01,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,mk01,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,mk01,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,mk01,0 +CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,mk01,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,mk01,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,mk01,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mk01,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,mk01,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,mk01,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk01,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,mk01,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,mk01,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,mk01,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,mk01,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,mk01,0 +COc4cc3c(Nc2ccc(Oc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk01,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,mk01,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCCC5,mk01,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk01,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,mk01,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,mk01,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +COc4cc3c(Nc2ccc(Sc1nccs1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk01,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,mk01,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,mk01,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mk01,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mk01,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk01,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk01,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mk01,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk01,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mk01,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mk01,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,mk01,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mk01,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk01,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mk01,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mk01,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mk01,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mk01,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,mk01,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,mk01,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mk01,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk01,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,mk01,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk01,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,mk01,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,mk01,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mk01,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mk01,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,mk01,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,mk01,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,mk01,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mk01,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk01,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,mk01,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,mk01,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,mk01,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,mk01,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,mk01,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,mk01,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mk01,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk01,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,mk01,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,mk01,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mk01,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,mk01,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mk01,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,mk01,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,mk01,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,mk01,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mk01,0 +NCc2cccc(NC(=N)c1ccccn1)c2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,mk01,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk01,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk01,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk01,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk01,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk01,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk01,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,mk01,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk01,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,mk01,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,mk01,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,mk01,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,mk01,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,mk01,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,mk01,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mk01,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,mk01,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,mk01,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,mk01,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk01,0 +CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,mk01,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk01,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,mk01,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,mk01,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,mk01,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,mk01,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,mk01,0 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+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,mk10,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,mk10,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,mk10,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,mk10,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,mk10,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,mk10,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mk10,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,mk10,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,mk10,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk10,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,mk10,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,mk10,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,mk10,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,mk10,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,mk10,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,mk10,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,mk10,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,mk10,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,mk10,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,mk10,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,mk10,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,mk10,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,mk10,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk10,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,mk10,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mk10,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,mk10,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk10,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mk10,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mk10,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,mk10,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk10,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,mk10,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,mk10,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mk10,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk10,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mk10,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mk10,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mk10,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mk10,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mk10,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,mk10,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mk10,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mk10,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mk10,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,mk10,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,mk10,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,mk10,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,mk10,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,mk10,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,mk10,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,mk10,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,mk10,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mk10,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mk10,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mk10,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,mk10,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,mk10,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,mk10,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,mk10,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,mk10,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,mk10,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mk10,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mk10,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,mk10,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,mk10,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,mk10,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mk10,0 +Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,mk10,0 +CN2CCC(N(C)Cc1cc(Cl)ccc1N(=O)=O)CC2,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,mk10,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk10,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk10,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,mk10,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk10,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,mk10,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,mk10,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk10,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,mk10,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,mk10,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,mk10,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,mk10,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,mk10,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,mk10,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,mk10,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,mk10,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ncc[nH]2,mk10,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,mk10,0 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+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,mk14,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,mk14,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,mk14,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,mk14,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk14,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,mk14,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mk14,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk14,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,mk14,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,mk14,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,mk14,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,mk14,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk14,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,mk14,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,mk14,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mk14,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,mk14,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mk14,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mk14,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,mk14,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk14,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mk14,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk14,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,mk14,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mk14,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,mk14,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,mk14,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mk14,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,mk14,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mk14,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mk14,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mk14,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mk14,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,mk14,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mk14,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mk14,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,mk14,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mk14,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mk14,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,mk14,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,mk14,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mk14,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mk14,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,mk14,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,mk14,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,mk14,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,mk14,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,mk14,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,mk14,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mk14,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,mk14,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mk14,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,mk14,0 +NCc2cccc(NC(=N)c1ccccn1)c2,mk14,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,mk14,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,mk14,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,mk14,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,mk14,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,mk14,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mk14,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,mk14,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,mk14,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk14,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,mk14,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk14,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,mk14,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk14,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,mk14,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,mk14,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,mk14,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,mk14,0 +CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,mk14,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,mk14,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,mk14,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,mk14,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk14,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,mk14,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,mk14,0 +CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,mk14,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,mk14,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0 +CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,mk14,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,mk14,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,mk14,0 +COc4ccc3n(Cc2cccc(OCc1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,mk14,0 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+C[C@@H](N)c3ccc(C(=O)Nc1ccnc2[nH]ccc12)cc3,mk14,0 +C5CN(c4nc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,mk14,0 +C4CC(Nc2ccc1[nH]ncc1c2)CN(Cc3ccccn3)C4,mk14,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)NC(=O)N4,mk14,0 +CCCC(N)c3ccc2sc(c1ccnc(N)n1)c(C)c2c3,mk14,0 +CCn3c(c1nonc1N)nc4cncc(OCC2CCNCC2)c34,mk14,0 +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,mk14,0 +C[C@H]3CN(c1ncnc2[nH]cc(C)c12)CCN3C(/Nc4cccc(Br)c4)=N/C#N,mk14,0 +NCc4ccc(c2cc1ccncc1cc2OC3CCNCC3)cc4,mk14,0 +C[C@@H](Nc2c(Nc1ccncc1)c(=O)c2=O)c3ccccc3,mk14,0 +Cn4c2ccc(NS(=O)(=O)c1ccccc1)cc2nc(c3ccc(C(O)=O)cc3)c5cc6c(cc45)C(C)(C)CCC6(C)C,mk14,0 +Cn4c2ccc(NC(=O)Cc1ccccc1)cc2nc(c3ccc(C(O)=O)cc3)c5cc6c(cc45)C(C)(C)CCC6(C)C,mk14,0 +CC(/C=C/[C@H]1CCC[C@@H]1c2ccc3c(c2)C(C)(C)CCC3(C)C)=C\C(O)=O,mk14,0 +CC4(C)CCC(C)(C)c3cc(C1CCCc2oc(/C=C/C(O)=O)nc12)ccc34,mk14,0 +CC4(C)CCC(C)(C)c3cc(C1CCCc2oc(/C=C/C(O)=O)cc12)ccc34,mk14,0 +Cn4c2ccc(NC(=O)c1ccccc1)cc2nc(c3ccc(C(O)=O)cc3)c5cc6c(cc45)C(C)(C)CCC6(C)C,mk14,0 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+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,mmp13,0 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,mmp13,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,mmp13,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,mmp13,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,mmp13,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,mmp13,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mmp13,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,mmp13,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,mmp13,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,mmp13,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mmp13,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,mmp13,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,mmp13,0 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+CC(C)CNC(Cc1ccccc1)C(=O)NC(CC2C=NC=N2)C(=O)NC(CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C,mmp13,0 +CC(C)C[C@H](NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)C=O,mmp13,0 +COc1ccccc1COCCCOc5ccc(C3=C(C(=O)N(C)Cc2ccccc2Cl)[C@H]4CN(C)C[C@@H](C3)N4)cc5,mmp13,0 +C(CCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COCc5ccccc5,mmp13,0 +COc1ccccc1COCCCOc5ccc(C3=C(C(=O)N(C)CCc2ccccc2)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc5,mmp13,0 +CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c3cc2cc(Cl)ccc2[nH]3)CC(Cl)=C,mmp13,0 +C5C[C@H](c2ccc(COCCOc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,mmp13,0 +CCc1nc(N)nc(N)c1c4ccc3O[C@@](C)(c2ccccc2)C(=O)N(CCNC(C)=O)c3c4,mmp13,0 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,mmp13,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c4ccc3ccccc3c4)CC(=O)N5,mmp13,0 +CCn4c(c1nonc1N)nc5cnc(Oc3cccc(NC(=O)c2ccc(N(C)C)cc2)c3)cc45,mmp13,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Nc2cccc(O)c2)cc34,mmp13,0 +CN(C)CCCNC(=O)c5ccc4OCC(c3nc2ccc(c1cn[nH]c1)cc2s3)Cc4c5,mmp13,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Oc2cccc(O)c2)cc34,mmp13,0 +COc4ccc(C3=NC(C)C(C(=O)Nc2ccc1[nH]ncc1c2)=C(C)N3)cc4,mmp13,0 +O=C(Nc2ccc1[nH]ncc1c2)C4CCN(Cc3ccccc3)CC4,mmp13,0 +CCn3c(c1nonc1N)nc4cnc(Oc2cccc(NC(C)=O)c2)cc34,mmp13,0 +C5CN(c4nc(NC2CCc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,mmp13,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccn4)N5,mmp13,0 +C[C@H]3CN(c1ncnc2[nH]cc(C)c12)CCN3C(=O)Nc4ccc(F)c(Br)c4,mmp13,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4cnccn4)N5,mmp13,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(C(F)(F)F)cc3)CC(=O)N4,mmp13,0 +C2CN(Cc1ccccc1)CCC2Nc4ccc3[nH]ncc3c4,mmp13,0 +O=C(NC2CCN(Cc1ccccc1)CC2)c4ccc3[nH]ncc3c4,mmp13,0 +COc5ccc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)cc5,mmp13,0 +COc5ccc4CN[C@@H](C(=O)Nc2ccc(c1cn[nH]c1)cc2OCC3CCN(C)CC3)Cc4c5,mmp13,0 +C5CNCCN(c4nc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4)C5,mmp13,0 +Clc1cccc(Cl)c1CNC(=O)Nc3ccc2[nH]ncc2c3,mmp13,0 +C5CN(c4nc(NC2Cc1ccccc1C2)cc(Nc3ccncc3)n4)CCN5,mmp13,0 +Cc3c(c1ccnc(N)n1)sc4ccc(C(N)c2cccc(O)c2)cc34,mmp13,0 +C2CN(Cc1ccccc1)CCC2Nc3cccc4cnccc34,mmp13,0 +C5CN(c4cc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,mmp13,0 +COc5ccc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)cn5,mmp13,0 +Clc4cccc(CN3CCC(Nc2ccc1[nH]ncc1c2)C3)c4,mmp13,0 +COc4cccc(CN(CCN(C)C)C(=O)c3nc2ccc(c1cn[nH]c1)cc2s3)c4,mmp13,0 +C5CN(c4nc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4)CCN5,mmp13,0 +NCCNS(=O)(=O)c3ccc(c1ccnc2[nH]ccc12)cc3,mmp13,0 +C5CN(c4nc(Nc1ccncc1)nc(OC3Cc2ccccc2C3)n4)CCN5,mmp13,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)NC(=O)N4,mmp13,0 +Clc2cc1c(=O)[nH]ccc1cc2NC(=O)CNCc3ccccc3,mmp13,0 +O=N(=O)c4cccc(CN3CCCC(Nc2ccc1[nH]ncc1c2)C3)c4,mmp13,0 +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,mmp13,0 +C2CN(Cc1ccccc1)CCC2Oc4ccc3[nH]ncc3c4,mmp13,0 +C5CN(c4nc(NC1CCc2ccccc12)nc(Nc3ccncc3)n4)CCN5,mmp13,0 +C[C@@H](N)c3ccc(C(=O)Nc1ccnc2[nH]ccc12)cc3,mmp13,0 +CN(C)CCOc2cc(c1cn[nH]c1)ccc2NC(=O)C4COc3ccccc3O4,mmp13,0 +COc5cc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)ccn5,mmp13,0 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+CC3(C)SCCCN(S(=O)(=O)c2ccc(c1ccc(F)cc1)cc2)[C@H]3C(=O)NO,parp1,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,parp1,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(CCc1ccccc1)CC2)CC3)cc4)CCOCC5,parp1,0 +Cc4c(COc3ccc(c2ccc(S(=O)(=O)N[C@H](Cc1ccccc1)C(O)=O)cc2)cc3)oc5ccccc45,parp1,0 +COc5ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C(=O)NO)cnc4c(c2ccccc2)cccc34)cc5,parp1,0 +CN(C[C@@H]([C@@H](CC1CCCC1)C(=O)N2CCCCC2)C(=O)NO)S(=O)(=O)c3cccc4ccccc34,parp1,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCc5ccc(c4ccccc4)cc5,parp1,0 +COc4ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc2ccc(c1ccccn1)cc2)CC3)cc4,parp1,0 +COc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)C2CCCCC2)CC3C(=O)NO)cc4,parp1,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc(Oc2ccccc2)cc3)cc4)C(=O)N5,parp1,0 +C[C@@]3(O)CCCN(S(=O)(=O)c2ccc(OCc1ccnc(Cl)c1)cc2)[C@H]3C(=O)NO,parp1,0 +CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(OCCc1ccccc1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,parp1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,parp1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,parp1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,parp1,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,parp1,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,parp1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,parp1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,parp1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,parp1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,parp1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,parp1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,parp1,0 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+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,pde5a,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pde5a,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pde5a,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,pde5a,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pde5a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,pde5a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,pde5a,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pde5a,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,pde5a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,pde5a,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pde5a,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,pde5a,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pde5a,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,pde5a,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,pde5a,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,pde5a,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,pde5a,0 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+Cc2nc1c(O)[nH]cnc1c2[C@@H]3N[C@H](CO)[C@H](O)C3O,pde5a,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,pde5a,0 +OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,pde5a,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,pde5a,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,pde5a,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,pde5a,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,pde5a,0 +COc2[nH]cnc3c([C@@H]1N[C@H](CO)[C@H](O)C1O)cnc23,pde5a,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,pde5a,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,pde5a,0 +OC[C@H]3CN(Cc1n[nH]c2c(O)ncnc12)CC3O,pde5a,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,pde5a,0 +Nc3nc(O)c2[nH]cc(CC1CCCSS1)c2n3,pde5a,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,pde5a,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,pde5a,0 +Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,pde5a,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,pde5a,0 +Cc3c(C(=O)c1ccc(Cl)cc1)c2ccc(OC(F)(F)F)cc2n3Cc5cccc(OC4(C(O)=O)CCC4)c5,pde5a,0 +CC[C@@H](Oc4cccc(n2c(C)c(C(=O)c1ccc(OC)cc1)c3ccc(OC(F)(F)F)cc23)c4)C(O)=O,pde5a,0 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+COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(N1CCOC1=O)C2)C(O)=O)cc3)cc4,plk1,0 +COc3cccc(CNC(=O)c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)c3,plk1,0 +ONC(=O)C(CCn2c(=O)c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,plk1,0 +CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(OCCc1ccccc1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,plk1,0 +CC4(C)C[C@@H](O)CN(S(=O)(=O)c3ccc(OCc1nccc2ccccc12)cc3)[C@H]4C(=O)NO,plk1,0 +O=C6NC(=O)C1(CCCN1c5ccc(Oc4ccc(c3nc(c2ccc(C#N)cc2)co3)cc4)nc5)C(=O)N6,plk1,0 +Cc4ccc(C#Cc3ccc(S(=O)(=O)C(CCn2c(=O)c1ccccc1c2=O)C(O)=O)cc3)cc4,plk1,0 +COc4ccc(S(=O)(=O)N3C[C@@H](NC(=O)[C@H](Cc1ccccc1)OCc2ccccc2)C[C@@H]3C(=O)NO)cc4,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,plk1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,plk1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,plk1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,plk1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,plk1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,plk1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,plk1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,plk1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,plk1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,plk1,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,plk1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,plk1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,plk1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,plk1,0 +COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,plk1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,plk1,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,plk1,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,plk1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,plk1,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,plk1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,plk1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,plk1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,plk1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,plk1,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,plk1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,plk1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,plk1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,plk1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,plk1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,plk1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,plk1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,plk1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,plk1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,plk1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,plk1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,plk1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,plk1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,plk1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,plk1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,plk1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,plk1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,plk1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,plk1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,plk1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,plk1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,plk1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,plk1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,plk1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,plk1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,plk1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,plk1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,plk1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,plk1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,plk1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,plk1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,plk1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,plk1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,plk1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,plk1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,plk1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,plk1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,plk1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,plk1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,plk1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,plk1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,plk1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,plk1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,plk1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,plk1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,plk1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,plk1,0 +CN(Cc1cc(Cl)ccc1C#N)C2CCCNC2,plk1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,plk1,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,plk1,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,plk1,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,plk1,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,plk1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,plk1,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,plk1,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,plk1,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,plk1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,plk1,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,plk1,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,plk1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,plk1,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,plk1,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,plk1,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,plk1,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,plk1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,plk1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,plk1,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,plk1,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,plk1,0 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+Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,plk1,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,plk1,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,plk1,0 +Oc2[nH]cnc3c(C(CC#N)c1cccnc1)cnc23,plk1,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,plk1,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,plk1,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,plk1,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,plk1,0 +Cc2nc1c(O)[nH]cnc1c2[C@@H]3N[C@H](CO)[C@H](O)C3O,plk1,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,plk1,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,plk1,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,plk1,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,plk1,0 +Oc2[nH]cnc3c(CC1CCCC1)cnc23,plk1,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc4ccc3ccccc3c4)c5,plk1,0 +CCCc3cc(C(=O)c2ccc1ccccc1c2)ccc3OCCCn4ccc5cc(OC(C)(C)C(O)=O)ccc45,plk1,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,plk1,0 +Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)cc5,plk1,0 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+COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,pnph,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pnph,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,pnph,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,pnph,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pnph,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pnph,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,pnph,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,pnph,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,pnph,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,pnph,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,pnph,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,pnph,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,pnph,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,pnph,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,pnph,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,pnph,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,pnph,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,pnph,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pnph,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,pnph,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,pnph,0 +COc4cc3c(Nc2ccc(Oc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,pnph,0 +N#C/C(/C(C#N)=c2\[nH]c1ccccc1s2)=c4/[nH]c3ccccc3s4,pnph,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,pnph,0 +COc4cc3c(Nc2ccc(Cc1cccs1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,pnph,0 +CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,pnph,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,pnph,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,pnph,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccc(OCCN2CCCC2)cc3)nnc4c5,pnph,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,pnph,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pnph,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,pnph,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,pnph,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,pnph,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,pnph,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,pnph,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,pnph,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,pnph,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,pnph,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pnph,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,pnph,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,pnph,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,pnph,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,pnph,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,pnph,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,pnph,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,pnph,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,pnph,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,pnph,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pnph,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,pnph,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,pnph,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,pnph,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,pnph,0 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+ONC(=O)C(CCn2c(=O)c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,ppara,0 +COc4cccc(CNC(=O)c3cc(c2nnn(Cc1ccc(C(O)=O)cc1)n2)cc(C)n3)c4,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,ppara,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ppara,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,ppara,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,ppara,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,ppara,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ppara,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ppara,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ppara,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,ppara,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,ppara,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,ppara,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,ppara,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,ppara,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,ppara,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,ppara,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,ppara,0 +Clc3c(N1C(=O)CCC1=O)c(=O)c2ccccc2c3=O,ppara,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,ppara,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,ppara,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,ppara,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,ppara,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,ppara,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,ppara,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,ppara,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,ppara,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,ppara,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,ppara,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,ppara,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCCC5,ppara,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppara,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,ppara,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,ppara,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,ppara,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,ppara,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ppara,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,ppara,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,ppara,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,ppara,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,ppara,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ppara,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,ppara,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ppara,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,ppara,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ppara,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,ppara,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ppara,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,ppara,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ppara,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,ppara,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,ppara,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,ppara,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,ppara,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,ppara,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,ppara,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,ppara,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,ppara,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,ppara,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,ppara,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,ppara,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,ppara,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,ppara,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,ppara,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,ppara,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,ppara,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,ppara,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,ppara,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,ppara,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,ppara,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,ppara,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,ppara,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,ppara,0 +NC2=NC(c1ccco1)Cc3ccccc23,ppara,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,ppara,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,ppara,0 +NC2=NC(c1ccccc1)Cc3sccc23,ppara,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,ppara,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,ppara,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,ppara,0 +NC2=NC(c1ccccc1)Cc3ccsc23,ppara,0 +CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,ppara,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,ppara,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ppara,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,ppara,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,ppara,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,ppara,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCOCC2,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,ppara,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,ppara,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCC2,ppara,0 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+C[C@H](Nc4cc3n(c2cc(Cl)cc(c1ccccc1NC(C)=O)c2)nc(C)c3cn4)c5ccccc5,ppara,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCNCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,ppara,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)n2)ccc34)sc5C(N)=O)c6ccccc6Cl,ppara,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,ppara,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,ppara,0 +COc5cc(Nc4ncc3c(C)nc(c2cccc(C(=O)c1ccccc1)c2)n3n4)cc(OC)c5OC,ppara,0 +COc4cc(Nc3ncc2c(C)nc(c1cccc(C(F)(F)F)c1)n2n3)cc(OC)c4OC,ppara,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,ppara,0 +Cc4cc(NC(=O)Nc3ncc(CCNc2cc(Nc1nc[nH]n1)ncn2)s3)c(C(F)(F)F)o4,ppara,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccccc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,ppara,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5Cl,ppara,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cccnc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,ppara,0 +C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,ppara,0 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+C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,ppara,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,ppara,0 +COc2ccc(N1CCN(C)CC1)cc2Nc5ncc4CCc3c(C(N)=O)nn(C)c3c4n5,ppara,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,ppara,0 +C[C@H](Oc4cc(n2cnc3ccc(OC[C@@H](O)CN1CCCC1)cc23)sc4C(N)=O)c5ccccc5Cl,ppara,0 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,ppara,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,ppara,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(OCc1ccccc1)c2)c3n4,ppara,0 +Nc4nc3c(Cc2ccc(OCc1ccccc1)cc2)c[nH]c3c(=O)[nH]4,ppara,0 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,ppara,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,ppara,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,ppara,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,ppara,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,ppara,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,ppara,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,ppara,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,ppara,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,ppara,0 +Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,ppara,0 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,ppara,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,ppara,0 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,ppara,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,ppara,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,ppara,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,ppara,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,ppara,0 +Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,ppara,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,ppara,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,ppara,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,ppara,0 +Oc2ncnc3n(C[C@@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,ppara,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,ppara,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,ppara,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,ppara,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,ppara,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,ppara,0 +Nc3nc(O)c2nc(N)n(Cc1ccco1)c2n3,ppara,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,ppara,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,ppara,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,ppara,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,ppara,0 +OC[C@H]3NC(c1n[nH]c2c(O)ncnc12)[C@@H](O)[C@H]3O,ppara,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,ppara,0 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,ppara,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,ppara,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,ppara,0 +Oc2ncnc3n(C[C@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,ppara,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,ppara,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,ppara,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,ppara,0 +Nc3nc(O)c2[nH]c(N)c(Cc1ccsc1)c2n3,ppara,0 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,ppara,0 +Oc2[nH]cnc3c(Cc1ccccc1)cnc23,ppara,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,ppara,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,ppara,0 +Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,ppara,0 +Cc6cc(OCc5nc(c2ccc(c1ccccc1)cc2)c(c4ccc(c3ccccc3)cc4)s5)ccc6OCC(O)=O,ppara,0 +CC(C)Oc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4ccc(c3ccccc3)cc4)cc5,ppara,0 +Cc5cc(OCc4cc(c2ccc(c1ccccc1)cc2)cc(c3ccc(C(F)(F)F)cc3)c4)ccc5OCC(O)=O,ppara,0 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2ccc1cc[nH]c1c2)cc3)ccc45,ppara,0 +OC(=O)c1cc(Cl)ccc1NC(=O)c4cccc(S(=O)(=O)N2CCc3c(C2)cccc3C(O)=O)c4,ppara,0 +CCCCOc2ccc(c1cccc(C(O)=O)c1C)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,ppara,0 +FC(F)(F)c3ccc(S(=O)(=O)CCNC(=O)c2ccc(c1ccccc1)cc2)nc3,ppara,0 +OC(=O)Cc3coc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,ppara,0 +OC(=O)Cc3coc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,ppara,0 +Cc5cc(OCc4nc(c2ccc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,ppara,0 +Cc5cc(OCc4nc(c2ccc(N1CCCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,ppara,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)nc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,ppara,0 +OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc(c1ccc(C(F)(F)F)cn1)cc2)ccc34,ppara,0 +Cc2cc1c(CC(O)=O)csc1cc2OCc3ccccc3COc4ccc(C(F)(F)F)cc4,ppara,0 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCCc1s2)cc3)ccc45,ppara,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4cnc3ccccc3c4)cc5,ppara,0 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCc1s2)cc3)ccc45,ppara,0 +OC(=O)COc3ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c4OCCCc34,ppara,0 +COc5ccc(c3nc(COc2ccc1OC(C(O)=O)Cc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,ppara,0 +Cc4cc(OCc3nc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,ppara,0 +OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc1c(ONC1(O)C(F)(F)F)c2)ccc34,ppara,0 +Cc5cc(OCc4nc(c1cccnc1)c(c3ccc(c2ccccc2)cc3)o4)ccc5OCC(O)=O,ppara,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c4ccc(c3ccccc3)cc4)cc5,ppara,0 +OC(=O)Cc3coc4cc(OCc1ccccc1COc2ccc(C(F)(F)F)cc2)ccc34,ppara,0 +COc5ccc(c3nc(COc2ccc1c(CC(O)=O)cccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,ppara,0 +Cc3cc(OCc2nc(c1ccc(C(F)(F)F)cc1)ns2)ccc3OC(C)(C)C(O)=O,ppara,0 +Cc4cc(SCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,ppara,0 +OC(=O)COc4ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c3CCCc34,ppara,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4cc3ccccc3o4)cc5,ppara,0 +COC4Oc3cc(O)c2c(OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C)c3C(=O)N4C(=O)NCc5cccc6ccccc56,ppara,0 +Cc3nc(c2ccc(c1ccccc1)cc2)n(C)c3CCOc5ccc4[C@H](CC(O)=O)CCc4c5,ppara,0 +CC5=C(C(O)=O)C(c4ccc(OCCCOc2cccc3[nH]c1ccccc1c23)cc4)NC(=O)N5,ppara,0 +FC(F)(F)c5cccc(Cn3c(C(=O)NS(=O)(=O)c2ccc1ccccc1c2)cc4ccccc34)c5,ppara,0 +Cc2nc(c1ccc(C(F)(F)F)cc1)sc2C(=O)NCc3ccc(NS(=O)(=O)CC(F)(F)F)cc3,ppara,0 +Cc3oc(c2ccc1ccccc1c2)nc3COc5ccc(CCCC4OC(=O)NC4=O)cc5,ppara,0 +FC(F)(F)c5cccc(S(=O)(=O)NC(=O)c2cc1ccccc1n2Cc4cccc(OCc3ccccc3)c4)c5,ppara,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4C(C(O)=O)N(c3ccc(F)cc3)C4=O)c5,ppara,0 +CCCc3cc(Oc2ccc(C1CCCC1)cc2)ccc3OCCCOc5ccc(C4SC(=O)NC4=O)cc5,ppara,0 +CC4=C(C(O)=O)C(c3ccc(OCCCOc1cc(C)nc2ccccc12)cc3)NC(=O)N4,ppara,0 +CCCc3cc(Oc2ccc(c1ccccc1)cc2)ccc3OCCCOc5ccc(C4SC(=O)NC4=O)cc5,ppara,0 +CCCc3cc(Oc2ccc(c1ccccc1)cc2)ccc3OCCCOc5cccc(C4SC(=O)NC4=O)c5,ppara,0 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+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,ppard,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,ppard,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,ppard,0 +CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,ppard,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,ppard,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,ppard,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,ppard,0 +COc4cc3c(Nc2ccc(SC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppard,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,ppard,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,ppard,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppard,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppard,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,ppard,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,ppard,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,ppard,0 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+CCCc4c(OCCCn1ccc2cc(OCC(O)=O)ccc12)ccc5cc(C(=O)c3ccccc3)ccc45,pparg,0 +CC(C)COC(=O)N4CCC(CC(O)=O)C(c3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4,pparg,0 +Cc5ccc(OC(C)(Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)cc4)C(O)=O)cc5,pparg,0 +Cc4cc(Oc3cccc(CNC(=O)c2[nH]c1ccc(Cl)cc1c2C)c3)ccc4CCC(O)=O,pparg,0 +OC(=O)Cc3csc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,pparg,0 +CCC(Oc5cccc(CN(CCCOc1ccccc1)c4nc3cc2OCOc2cc3o4)c5)C(O)=O,pparg,0 +Cc5cc(OCc4cc(c2ccc(c1ccccc1)cc2)cc(c3ccc(C(F)(F)F)cc3)c4)ccc5OCC(O)=O,pparg,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,pparg,0 +Cc4cc3cc(C(/C=C\COc1ccc(OCC(O)=O)c(C)c1)C#Cc2ccc(F)cc2)ccc3o4,pparg,0 +Cc4cc(OCc3cc(c1ccc(C(F)(F)F)cc1)nc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,pparg,0 +OC(=O)COc4ccc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)c5CCCc45,pparg,0 +Cc4cc(OCc3nc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)n3)ccc4OCC(O)=O,pparg,0 +Cc5cc(OCc4nc(c2ccc1[nH]c(=O)oc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,pparg,0 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,pparg,0 +COc5ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c4ccc3ccccc3c4)cc5,pparg,0 +Cc4cc(SCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,pparg,0 +OC(=O)COc4ccc(SCc1cc(F)ccc1OCc2ccc(C(F)(F)F)cc2)c3CCCc34,pparg,0 +OC(=O)COc3ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c4OCCCc34,pparg,0 +OC(=O)Cn3ccc4cc(OCc1ccccc1COc2ccc(C(F)(F)F)cc2)ccc34,pparg,0 +Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,pparg,0 +Cc2cc1c(CC(O)=O)csc1cc2OCc3ccccc3COc4ccc(C(F)(F)F)cc4,pparg,0 +OC(=O)Cc5ccc(CNc4cccc(c2c(Cc1ccccc1)cnc3c(Cl)cccc23)c4)cc5,pparg,0 +COc5ccc(c3nc(COc2ccc1OC(C(O)=O)Cc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,pparg,0 +CCC(Cc3ccc(OCc1ccccc1)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c3)C(O)=O,pparg,0 +CCc4cc(Oc3cc(F)cc([C@@H](C)NC(=O)c2c(C)c1cc(Cl)ccc1n2C)c3)ccc4CCC(O)=O,pparg,0 +CC(C)Oc4ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c3ccc(OC(F)(F)F)cc3)cc4,pparg,0 +CCCCOc2ccc(c1cccc(C(O)=O)c1C)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,pparg,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCc3cccnc3)ccc4OCC(O)=O,pparg,0 +Cc4cc3cc(C(/C=C\COc1ccc(OCC(O)=O)c(C)c1)C#Cc2ccc(C)s2)ccc3o4,pparg,0 +Cc5cc(OCc4nc(c2ccc(c1ccccc1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,pparg,0 +OC(=O)Cc3coc4cc(OCc1ccccc1COc2ccc(C(F)(F)F)cc2)ccc34,pparg,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCc3ccncc3)ccc4OCC(O)=O,pparg,0 +CC(C)Oc4ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c3ccc(OC(F)(F)F)cc3)cn4,pparg,0 +Cc4cc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)ccc4OCC(O)=O,pparg,0 +OC(=O)Cc3coc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,pparg,0 +Cc3cc(SCC(/COc1ccc(C(F)(F)F)cc1)=C/c2ccccc2)ccc3OCC(O)=O,pparg,0 +Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCC3CCCO3)ccc4OCC(O)=O,pparg,0 +Cc3cc(OC/C=C(\C#Cc1ccc(C(F)(F)F)cc1)c2ccc(Br)cc2)ccc3OCC(O)=O,pparg,0 +OC(=O)Cn3ccc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,pparg,0 +OCCC#CCOc2cc(COc1ccc(C(F)(F)F)cc1)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,pparg,0 +OC(=O)Cc3coc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,pparg,0 +OC(=O)Cc3coc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,pparg,0 +Cc5cc(OCc4nc(c2ccc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,pparg,0 +OC(=O)CCc4ccc(OCCN(Cc1ccc(C(F)(F)F)cc1)c3nc2ccccc2s3)cc4,pparg,0 +CCCOC(Cc4ccc3n(Cc2nc(c1ccc(C(F)(F)F)cc1)oc2C)ccc3c4)C(O)=O,pparg,0 +Fc6ccc(n5nc(C1OCCO1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,pparg,0 +C[C@@H]7C[C@H]6[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c5ccc(c4cnc3ccccc3c4)cc5)C[C@]6(C)[C@H]7C(=O)C8CC8,pparg,0 +CC5=C[C@@H]([C@@H]3Oc1c(F)cc(F)cc1c4ccc2NC(C)(C)C=C(C)c2c34)CCC5,pparg,0 +Fc6ccc(n5nc(\C=N\c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,pparg,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccccc2C)c3c45,pparg,0 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3c4ccccc4,pparg,0 +CC5=CC(C)(C)Nc6ccc4c1cc(F)cc(F)c1O[C@@H]([C@H]2CCC[C@@]3(C)O[C@@H]23)c4c56,pparg,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=O)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,pparg,0 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(c3ccccc3)cc4,pparg,0 +Fc5ccc(c4ccc3NC(=O)COC(c1ccccc1)(c2ccccc2)c3c4)cc5Cl,pparg,0 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(C3CCCCC3)cc4,pparg,0 +COc7ccc(c6ccc([C@H]5C[C@@]1(C)[C@@H](CCC12CCCC2=O)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6)cn7,pparg,0 +COc3ccc(C(=O)CC(Nc1ccc(N(=O)=O)cc1)c2ccc(C(F)(F)F)cc2)cc3,pparg,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/C2CCCCC2)c3c45,pparg,0 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3ccccn3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,pparg,0 +SC4=Nc3ccc(c2cccc(c1ccccc1)c2)cc3C45CCCCC5,pparg,0 +Fc6ccc(n5nc(COC(=O)c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,pparg,0 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3cccnn3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,pparg,0 +Fc4cccc(C(CC(=O)c2ccc(C1CCCCC1)cc2)Nc3ccc(N(=O)=O)cc3)c4,pparg,0 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3ccncc3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,pparg,0 +CC(C)CNS(=O)(=O)c4ccc(c3ccc2n(c1ccc(F)cc1)ncc2c3)c(C(F)(F)F)c4,pparg,0 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3ncccn3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,pparg,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)CCCCCC3OCCO3)cc4)C[C@@]56C,pparg,0 +CC4=CC(C)(C)Nc5ccc3c(COc2ccc(c1ccccc1)cc23)c45,pparg,0 +COc7ccc(c6ccc([C@H]5C[C@@]1(C)[C@@H](C[C@@H](C)[C@@H]1C(=O)C2CC2)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6)cn7,pparg,0 +Clc3ccc(C(=O)CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)cc3,pparg,0 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3cnccn3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,pparg,0 +CC4CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2cccc(F)c2)c3c45,pparg,0 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(N(=O)=O)c1)cc23,pparg,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(c3ccccc3)[nH]4)c5,pparg,0 +C/C(=C\Cn1oc(=O)[nH]c1=O)c5cccc(OCc3nc(c2ccc(C(F)(F)F)cc2)oc3c4ccccc4)c5,pparg,0 +OC(=O)c5ccc(c4ccc(Cc3c(c1ccc(O)cc1)oc2ccccc2c3=O)cc4)cc5O,pparg,0 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,pparg,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c5ccc(c4ccc(OCn3cnnn3)cc4)cc5,pparg,0 +OC(=O)c6ccc(COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)cc6,pparg,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c4ccc(c3cc(Br)c(O)c(Br)c3)cc4,pparg,0 +OC(=O)c6cc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)ccc6O,pparg,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)C4=NC[C@@H](Cc3ccccc3F)N4)c5,pparg,0 +Fc5ccc4CCN(c3cccc(c2ccc(CN1CC(=O)NS1(=O)=O)cc2)c3)c4c5,pparg,0 +CCCCc2oc1ccccc1c2C(O)c4ccc(c3ccc(O)cc3)cc4,pparg,0 +Oc5ccc(c4ccc(c2c(C(=O)c1ccccc1)oc3ccccc23)cc4)cc5,pparg,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(CCCc3ccccc3)[nH]4)c5,pparg,0 +C[C@@H]4CN=C(C(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)NS(=O)(=O)c3cccc(C(F)(F)F)c3)N4,pparg,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)cc6C7CCCC7,pparg,0 +OC(=O)c5ccc(S(=O)(=O)Oc4ccc(c3ccc(c1coc2ccccc12)cc3)cc4)cc5O,pparg,0 +CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc3ccc([C@@H]2CC(=O)NS2(=O)=O)cc3)c5nc4ccccc4[nH]5,pparg,0 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+C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3ccncc3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,prgr,1 +FC(F)(F)C(=O)N[C@H]1CCCN3[C@@H]1c2ccccc2Sc4ccc(Cl)cc34,prgr,1 +Fc5cc(C#N)cc(c4ccc3NC(=O)COC(c1ccco1)(c2ccco2)c3c4)c5,prgr,1 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(C3CCCCC3)cc4,prgr,1 +CC(C)(CC(O)(Cc2ccc1ccccc1c2)C(=O)Nc4ccc3C(=O)OCc3c4)c5ccccc5,prgr,1 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccncc2C)c3c45,prgr,1 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1oc(=C2SCCCS2)c3c45,prgr,1 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccsc2)c3c45,prgr,1 +COc4c(O)ccc5o\c(=C/c1cccc(C)c1)c3C2C(NC(C)(C)C=C2C)C=Cc3c45,prgr,1 +CN(C)c6ccc([C@H]5C[C@@]1(C)[C@@H](CC[C@]12OCCC2=C)[C@@H]4CCC3=CC(=O)CCC3[C@H]45)cc6,prgr,1 +CC4CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2cccc(F)c2)c3c45,prgr,1 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ncccc2C)c3c45,prgr,1 +C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(Cl)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)c5ccco5)C(=O)CCl,prgr,1 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(c3ccccc3)cc4,prgr,1 +CC(C)(CC(O)(Cc2ccc(c1ccccc1)cc2)C(=O)Nc4ccc3C(=O)OCc3c4)c5ccccc5,prgr,1 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/C2CCCCC2)c3c45,prgr,1 +Fc5cc(C#N)cc(c4ccc3NC(=O)COC(c1cccs1)(c2cccs2)c3c4)c5,prgr,1 +C[C@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)[C@@H](O)C[C@]3(C)[C@@]4(OC(=O)N[C@@H](C)c5ccccc5)C(=O)CO,prgr,1 +Nc4nccc(c2c(c1ccc(F)cc1)ncn2CC3CC3)n4,prgr,0 +CC3(c2ccc(Oc1ccccc1)cc2)C(=O)NC(=O)NC3=O,prgr,0 +Fc4ccc(Oc3ccc(N1C(=O)CCCC12C(=O)NC(=O)NC2=O)cn3)cc4,prgr,0 +ONC(=O)[C@H]3C[C@@H](c2ccc(c1ccc(F)cc1)cc2)C(=O)N3,prgr,0 +ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3ccc2ccccc2c3,prgr,0 +COc3ccc(S(=O)(=O)C(C)(Cc2ccc1ccccc1c2)C(=O)NO)cc3,prgr,0 +COc3ccc(S(=O)(=O)N2C[C@@H]1CCCN1C(=O)C[C@@H]2C(=O)NO)cc3,prgr,0 +ONC(=O)C3(NS(=O)(=O)c2ccc(Oc1ccc(F)cc1)cc2)CCCC3,prgr,0 +ONC(=O)C3(NS(=O)(=O)c2ccc(Oc1ccc(F)cc1)cc2)CC4CCC(C3)O4,prgr,0 +COc2ccc(S(=O)(=O)N1CCOCCS(=O)(=O)C(C)(C)[C@@H]1C(=O)NO)cc2,prgr,0 +NC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(C(=O)NO)c3ccccc3,prgr,0 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+ONC(=O)C(CCn2c(=O)c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,ptn1,0 +OC(=O)c4ccc(Cn3cnc2cnc(C(=O)NCc1cccc(Cl)c1)cc2c3=O)cc4,ptn1,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc2OCOc2c3)cc4)C(=O)N5,ptn1,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,ptn1,0 +CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)oc3ccc(NC(=O)NC2CCCC2)cc34)C(O)=O,ptn1,0 +ONC(=O)C(CCN2C(=O)c1ccccc1S2(=O)=O)COc4ccc(c3ccccc3)cc4,ptn1,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3ccccc3c4)C(=O)NO,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,ptn1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,ptn1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,ptn1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,ptn1,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,ptn1,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,ptn1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,ptn1,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ptn1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,ptn1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,ptn1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,ptn1,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,ptn1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,ptn1,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,ptn1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,ptn1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,ptn1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,ptn1,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,ptn1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ptn1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,ptn1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,ptn1,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ptn1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,ptn1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,ptn1,0 +COc4cc3c(Nc2ccc(SC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,ptn1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,ptn1,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,ptn1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,ptn1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,ptn1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,ptn1,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,ptn1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,ptn1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,ptn1,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,ptn1,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,ptn1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,ptn1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,ptn1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,ptn1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,ptn1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,ptn1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,ptn1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,ptn1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ptn1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ptn1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,ptn1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,ptn1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,ptn1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,ptn1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,ptn1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ptn1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ptn1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,ptn1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ptn1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,ptn1,0 +O=N(=O)c1cccc2cn(N(=O)=O)nc12,ptn1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,ptn1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,ptn1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,ptn1,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,ptn1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,ptn1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,ptn1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,ptn1,0 +NC3=Nc1ccccc1[C@H]2COC[C@H]23,ptn1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,ptn1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,ptn1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,ptn1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,ptn1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,ptn1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,ptn1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,ptn1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,ptn1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,ptn1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,ptn1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,ptn1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,ptn1,0 +NC2=NC(Cc1ccccc1)CCC2,ptn1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,ptn1,0 +Brc1n[nH]c2c(N(=O)=O)cccc12,ptn1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,ptn1,0 +NCc2cccc(NC(=N)c1ccco1)c2,ptn1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,ptn1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,ptn1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,ptn1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,ptn1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,ptn1,0 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+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)c4c5C,pur2,0 +CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,pur2,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4c(N)noc4c5,pur2,0 +O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,pur2,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4[nH]c(=O)ccc4c5,pur2,0 +Cc4cc(C(=O)NCC(=O)NCc3cccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2ccccc2)c3)no4,pur2,0 +Fc6ccc5nc(c4ccc(Oc3ccc(N1CCCC12C(=O)NC(=O)NC2=O)cn3)cc4)[nH]c5c6,pur2,0 +O=C6NC(=O)C1(CCCN1c5ccc(Oc4ccc(c3nc(c2ccc(C#N)cc2)co3)cc4)nc5)C(=O)N6,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc1ccc(F)cc1[nH]2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCCc3ccccc3)C(=O)NO,pur2,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3OCOc3c4)C(=O)NO,pur2,0 +ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,pur2,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,pur2,0 +CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)sc3cc(NC(=O)NCc2ccccc2)ccc34)C(O)=O,pur2,0 +COCCN4CCC(C(=O)NO)(S(=O)(=O)c3ccc(N2CCC(C(=O)Nc1ccccc1)CC2)cc3)CC4,pur2,0 +O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc(Oc2ccccc2)cc3)cc4)C(=O)N5,pur2,0 +ONC(=O)C4(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)CCN(CCc3ccccc3)CC4,pur2,0 +ONC(=O)C(CCn2c(=O)[nH]c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,pur2,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,pur2,0 +C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1cncc2ccccc12)cc3)CCN4C(C)=O,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1ccccc1F)no2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3ccccc3c4)C(=O)NO,pur2,0 +Cc4c(COc3ccc(c2ccc(S(=O)(=O)N[C@H](Cc1ccccc1)C(O)=O)cc2)cc3)oc5ccccc45,pur2,0 +OC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c4ccc(c3ccc2OCOc2c3)cc4,pur2,0 +OC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2ccccc2o3)cc4)cc5,pur2,0 +ONC(=O)[C@H]2C[C@H](N1CCCCC1)CN2S(=O)(=O)c4ccc(Oc3ccccc3)cc4,pur2,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,pur2,0 +ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2nc(c1cccc(F)c1)co2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1cccc(C)n1)cc2)o3)C4CCCCC4,pur2,0 +NC(=O)CC4CCCc5sc3nc(C(=O)NCc2ccc1OCC(=O)Nc1c2)[nH]c(=O)c3c45,pur2,0 +O=c4n(Cc2ccc(c1nn[nH]n1)cc2)cnc5ccc(C#CCc3ccccc3)cc45,pur2,0 +Cc3cc(CNC(=O)c2cc(C(=O)NCc1ccc(F)c(C)c1)ncn2)ccc3F,pur2,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,pur2,0 +ONC(=O)c1c(F)cccc1S(=O)(=O)N3CCC(Oc2ccc(C(F)(F)F)cc2)CC3,pur2,0 +ONC(=O)C(CCn2c(=O)c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,pur2,0 +CNC(=O)[C@@H](NC(=O)c4ccc(c3ccc(OCc2cc1ccccc1o2)cn3)o4)C5CCCCC5,pur2,0 +OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(Cl)cc4)cc5,pur2,0 +ONC(=O)C3(CS(=O)(=O)c2ccc(Oc1ccc(Cl)cc1)cc2)CCOCC3,pur2,0 +ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,pur2,0 +CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NC(=O)CN3CCCC3)C(=O)NO,pur2,0 +Cc5cc(COc3ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc1ccncc1)CC2)cc3)c4ccccc4n5,pur2,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,pur2,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C2CCN(C(=O)N1CCOCC1)CC2)C(O)=O)cc3)cc4,pur2,0 +ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2ncc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +CC(C)ON(CC(=O)NO)S(=O)(=O)c3ccc(/C=C/c2ccc(c1ccccc1)cc2)cc3,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cc(c1ccccc1)no2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +ONC(=O)C3(NS(=O)(=O)c2ccc(Oc1ccc(F)cc1)cc2)CCC3,pur2,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1ccn(C)n1)cc2)o3)C4CCCCC4,pur2,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1ccc(C)o1)cc2)o3)C4CCCCC4,pur2,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2cnc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2noc(c1ccccc1)n2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,pur2,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,pur2,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,pur2,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pur2,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pur2,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,pur2,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,pur2,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,pur2,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,pur2,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,pur2,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,pur2,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,pur2,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,pur2,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,pur2,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,pur2,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,pur2,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,pur2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,pur2,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,pur2,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,pur2,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,pur2,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,pur2,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,pur2,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,pur2,0 +CC(=O)c3cc(C(=O)N1CC[C@@H](O)C1)c(Nc2ccc(I)cc2F)n3C,pur2,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,pur2,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,pur2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,pur2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,pur2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,pur2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,pur2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,pur2,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,pur2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,pur2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,pur2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,pur2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,pur2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,pur2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,pur2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,pur2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,pur2,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,pur2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pur2,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,pur2,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,pur2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,pur2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,pur2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,pur2,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,pur2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,pur2,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,pur2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,pur2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,pur2,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,pur2,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,pur2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,pur2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pur2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,pur2,0 +NCc2cccc(NC(=N)c1ccccn1)c2,pur2,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,pur2,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,pur2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,pur2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,pur2,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,pur2,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,pur2,0 +NC2=NC(c1ccco1)Cc3ccccc23,pur2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,pur2,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,pur2,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,pur2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,pur2,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,pur2,0 +NC2=NC(c1ccccc1)Cc3ccsc23,pur2,0 +NC2=NC(Cc1ccccc1)CCC2,pur2,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,pur2,0 +NCc2cccc(NC(=N)c1ccco1)c2,pur2,0 +NC2=NC(c1ccccc1)Cc3sccc23,pur2,0 +Nc2nc(CCc1ccccc1)cs2,pur2,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,pur2,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,pur2,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,pur2,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,pur2,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,pur2,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pur2,0 +CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,pur2,0 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,pur2,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,pur2,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,pur2,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pur2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,pur2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,pur2,0 +CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,pur2,0 +CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,pur2,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCC2,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC[C@@H]2CO,pur2,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,pur2,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,pur2,0 +CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,pur2,0 +CC1CCN(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,pur2,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCOCC2,pur2,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,pur2,0 +CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,pur2,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,pur2,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(C)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC(O)=O)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCNC(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4ccc(c3ccccc3)cc4,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OC)nc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +OC(=O)c3ccc(OCC(=O)COc2ccc(SCCCCc1ccccc1)cc2)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OCC)nc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCc3nc(C2=NOC(C(=O)Oc1ccccc1)C2)c(Cl)[nH]3,pur2,0 +CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(O)nc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(O)nc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC(=O)NC)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCc4c(C(=O)C(N)=O)c3c(OCC(=O)NS(=O)(=O)c1ccccc1)cc2ccccc2c3n4Cc5ccccc5,pur2,0 +CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3Cc4ccccc4,pur2,0 +CCCCCCCCCCCCNC(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CCO)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(CC)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,pur2,0 +CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(OC)nc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,pur2,0 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC2=CCC(C1=CC(=O)OC1O)OC2O,pur2,0 +NC(=O)C(=O)c4c(C1CC1)n(Cc2ccccc2c3ccccc3)c5cccc(OCC(O)=O)c45,pur2,0 +Cc3c(CC(=O)NN)c2cc(c1ccccc1)ccc2n3Cc4ccccc4,pur2,0 +CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,pur2,0 +CCCCc3nc(C2=NOC(c1ccccc1)C2)c(Cl)[nH]3,pur2,0 +COc4ccc3n(Cc2cccc(c1ccccc1)c2)c(C)c(CC(=O)NN)c3c4,pur2,0 +CCc4c(Cc1ccccc1c2ccccc2)n3cccc(OCC(O)=O)c3c4C(=O)C(N)=O,pur2,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,pur2,0 +OC(=O)C[C@@H](CSc2ccc(Cc1ccccc1)cc2)NC(=O)CCCCCCc3ccccc3,pur2,0 +Cc2c(CC(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,pur2,0 +CCCCCCCCN(C)C(=O)Cn2cc(Cc1cncnc1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c1ccccc1)cccc2n3Cc4ccccc4,pur2,0 +Cc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3ccccc3c4ccccc4,pur2,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3CC4CCCCC4,pur2,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4cccc(F)c4,pur2,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc4ccccc34,pur2,0 +CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2C(=O)c3ccccc3,pur2,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccc(F)cc4,pur2,0 +Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,pur2,0 +COc4ccc3n(Cc1ccccc1c2ccccc2)c(C)c(CC(=O)NN)c3c4,pur2,0 +CCCCCCCCCCCCN(C)C(=O)Cn2cc(Cc1cnc(=O)n(C)c1)c(=O)nc2SCc3ccc(F)cc3,pur2,0 +CCc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3cccc(Cl)c3,pur2,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,pur2,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCc1c2n3Cc4ccccc4F,pur2,0 +CCc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3Cc4ccccc4,pur2,0 +Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1CCCCc1c2n3Cc4ccccc4,pur2,0 +CCc2c(C(=O)C(N)=O)c1c(CC(O)=O)cccc1n2S(=O)(=O)c3ccccc3,pur2,0 +CCc2c(CC(N)=O)c1cc(OCCCP(O)(O)=O)ccc1n2Cc3cccc(Cl)c3,pur2,0 +Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3c(Cl)cccc3Cl,pur2,0 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+CCCc4nn(C)c5c(=O)[nH]c(c3cc(S(=O)(=O)NCCNc1cccc2ccccc12)ccc3OCC)nc45,pur2,0 +CCOC(=O)c3sc(Nc2nc(NC)cc(NCc1ccc(S(N)(=O)=O)cc1)n2)nc3C,pur2,0 +ONC(=O)Cc3cccc(NC(=O)c2cccc(COc1ccccc1)n2)n3,pur2,0 +CC(C)c3n[nH]c4c(=O)[nH]c(C[C@@H]1CCCC[C@H]1Nc2ncc(C(O)=O)c(C(F)(F)F)n2)nc34,pur2,0 +Oc7c6CN(c3ccc(c1cncn1Cc2ccccc2)cn3)C(c5ccc4OCCc4c5)c6nc8ccccc78,pur2,0 +Oc5c4CN(c1ccccn1)[C@H](c3ccc2OCCc2c3)c4nc6ccccc56,pur2,0 +CCCOc3ccc(c2n[nH]c(c1ccccc1)n2)cc3c5nc(O)c4c(C)nn(CC)c4n5,pur2,0 +Fc5ccc(c4ccc3nc(NCC1CCOCC1)c(=O)n(Cc2ccccn2)c3n4)cc5,pur2,0 +C7Cc6cc(C3N(c2ccc(c1ccccn1)cn2)CCc4c3[nH]c5ccccc45)ccc6O7,pur2,0 +CCCOc2ccc(NC(=O)Nc1ccc(F)cc1)cc2c4nc(O)c3c(C)nn(C)c3n4,pur2,0 +Oc5c4CN(C/C=C/c1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +Fc5ccc(c4ccc3nc(NCC1CCOCC1)c(=O)n(CC2CCCCC2)c3n4)cc5,pur2,0 +Oc5c4CN(S(=O)(=O)/C=C/c1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +Oc5c4CN(C(=O)C#Cc1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +O=C8CN(C2CCN(Cc1ccccc1)CC2)C(=O)[C@H]7Cc3c([nH]c4ccccc34)[C@@H](c6ccc5OCOc5c6)N78,pur2,0 +Oc5c4CN(C(=O)OCc1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +ONC(=O)C(Cc1ccccc1)c4csc(NC(=O)c3cccc(COc2ccccc2)n3)n4,pur2,0 +Oc6c5CN(c2ccc(c1ccccn1)cn2)C(c4ccc3OCCc3c4)c5nc7ccccc67,pur2,0 +ONC(=O)Cc3csc(NC(=O)c2ccc1ccccc1n2)n3,pur2,0 +Cn5c(=O)c3[nH]c(Cc2ccc(c1ccccc1)cc2)nc3n6CC4(CCCC4)N=c56,pur2,0 +Oc5c4CN(C(=O)c1ccccc1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +Cn5c4C(c2ccc1OCOc1c2)N(C(=O)OCc3ccncc3)Cc4c(=O)c6ccccc56,pur2,0 +CCCOc2ccc(S(=O)(=O)N1CCN(CC)CC1)cc2c6nc(O)c5cc4n(Cc3ccccc3)cnc4cc5n6,pur2,0 +Oc6c5CN(c2ncc(c1ccccn1)cn2)C(c4ccc3occc3c4)c5nc7ccccc67,pur2,0 +Cc5nn(Cc2ccc1OCOc1c2)c(=O)c6nc(C)n4nc(c3ccccc3)cc4c56,pur2,0 +Oc5c4CN(c1ncccn1)C(c3ccc2OCOc2c3)c4nc6ccccc56,pur2,0 +O=C6[C@H]5Cc1c([nH]c2ccccc12)C(c4ccc3OCOc3c4)N5C(=O)N6Cc7ccccc7,pur2,0 +COC(=O)c4c(c1cc(OC)c(OC)c(OC)c1)c3ccc(OCCc2ccccn2)nc3c(=O)n4Cc5ccnc(C)c5,pur2,0 +COc5ccc(n3nc(COc2cc(F)cc(C1(OC)CCOCC1)c2)cc3c4ccccc4)cc5,pur2,0 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+C[C@@H](Oc5cc(n3cnc4cc(c2ccc(NC1CCN(C)CC1)nc2)ccc34)sc5C(N)=O)c6ccccc6Cl,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +NC(=O)c1ccccc1Nc3ccnc(Nc2cccc(O)c2)n3,pur2,0 +C[C@@H](Oc4cc(n2cnc3ccc(c1cnn(C)c1)cc23)sc4C(N)=O)c5ccccc5Cl,pur2,0 +C[C@H](Nc4cc3n(c2cc(Cl)cc(c1ccccc1NC(C)=O)c2)nc(C)c3cn4)c5ccccc5,pur2,0 +C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,pur2,0 +CC(C)(C)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,pur2,0 +NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,pur2,0 +C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,pur2,0 +C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,pur2,0 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Nc2ccccc2)nc3c45,pur2,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cccnc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CC4)cc5Cl,pur2,0 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)n2)ccc34)sc5C(N)=O)c6ccccc6Cl,pur2,0 +COc4ccc3c(NC(=O)Cc2cnc(Nc1ccc(OC)c(O)c1)nc23)c4,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCNC(=O)C4)cc5Cl,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccc(CO)cc4Cl,pur2,0 +CC[C@H]5N(C1CCCC1)c4nc(Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)ncc4N(C)C5=O,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +CCn2c(=O)c(=C\Nc1cccc(NC(=O)C(C)(C)C)c1)/s/c2=C(\C#N)C(=O)NC3(CO)CCCC3,pur2,0 +COc4cc3ncn(c2cc(OCCc1ccccc1)c(C(N)=O)s2)c3cc4OC,pur2,0 +CCN3C(=O)[C@H](CNc2ccc(NC(=O)NCCN1CCCC1)cc2)S/C3=C(\C#N)C(=O)OCC=C,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)CC4)cc5Cl,pur2,0 +COc4cc3ncn(c2cc(OCC1CCCCC1)c(C(N)=O)s2)c3cc4OC,pur2,0 +CCOC(=O)C(\C#N)=c3\s\c(=C\Nc2ccc(NC(=O)NCCN1CCCC1)cc2)c(=O)n3CC,pur2,0 +C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,pur2,0 +FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,pur2,0 +OCCCc2cc1OCCCCCOc3nc(NC(=O)Nc1cc2Cl)cnc3C#N,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)C4)cc5Cl,pur2,0 +C[C@H](Oc4cc(n2cnc3ccc(OC[C@@H](O)CN1CCCC1)cc23)sc4C(N)=O)c5ccccc5Cl,pur2,0 +C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,pur2,0 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,pur2,0 +O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,pur2,0 +Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,pur2,0 +Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,pur2,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(OCc1ccccc1)c2)c3n4,pur2,0 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,pur2,0 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,pur2,0 +Nc4nc3c(Cc2ccc(OCc1ccccc1)cc2)c[nH]c3c(=O)[nH]4,pur2,0 +OC[C@H]3NC(c1n[nH]c2c(O)ncnc12)[C@@H](O)[C@H]3O,pur2,0 +Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,pur2,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,pur2,0 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,pur2,0 +Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,pur2,0 +Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,pur2,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,pur2,0 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,pur2,0 +CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,pur2,0 +Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,pur2,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,pur2,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,pur2,0 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,pur2,0 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,pur2,0 +Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,pur2,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,pur2,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,pur2,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,pur2,0 +Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,pur2,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,pur2,0 +Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,pur2,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,pur2,0 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,pur2,0 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,pur2,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,pur2,0 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,pur2,0 +Nc3nc2c(Cc1ccncc1)c[nH]c2c(=O)[nH]3,pur2,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,pur2,0 +Nc3nc(O)c2N=C(Cc1ccco1)Cc2n3,pur2,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,pur2,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,pur2,0 +COc2[nH]cnc3c([C@@H]1N[C@H](CO)[C@H](O)C1O)cnc23,pur2,0 +OC[C@H]3CN(Cc1n[nH]c2c(O)ncnc12)CC3O,pur2,0 +Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,pur2,0 +Nc3nc(O)c2[nH]c(N)c(Cc1ccsc1)c2n3,pur2,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,pur2,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,pur2,0 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CCl)[C@H]3O,pur2,0 +Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,pur2,0 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+Cc2oc(c1ccccc1)nc2CCOc5cccc(C4CN(C(=O)Oc3ccccc3)CCC4CC(O)=O)c5,pur2,0 +CCOC(=O)c/4c(c1ccccc1)c3ccc(OCCN(C)C2CCCCC2)cc3c\4=N(\C)=O,pur2,0 +CC5=C(C(O)=O)C(c4ccc(OCCCOc2cccc3[nH]c1ccccc1c23)cc4)NC(=O)N5,pur2,0 +OC(=O)C[C@@H]4CCc5cc(OCCc2nc(c1ccccc1)oc2CCc3ccccc3)ccc45,pur2,0 +CC4=C(C(O)=O)C(c3ccc(OCCOc2ccc(C(=O)c1ccc(Cl)cc1)cc2)cc3)NC(=O)N4,pur2,0 +Fc4cccc(C(CC(=O)c2ccc(C1CCCCC1)cc2)Nc3ccc(N(=O)=O)cc3)c4,pur2,0 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(c3ccccc3)cc4,pur2,0 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(C3CCCCC3)cc4,pur2,0 +Clc3ccc(C(=O)CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)cc3,pur2,0 +COc3ccc(C(=O)CC(Nc1ccc(N(=O)=O)cc1)c2ccc(C(F)(F)F)cc2)cc3,pur2,0 +CC2=NCC(=O)Nc3ccc(c1ccc(F)c(Cl)c1)cc23,pur2,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=O)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,pur2,0 +CC4(C)OC(c1ccccc1)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,pur2,0 +Clc3ccc(CN2N=C(c1ccccc1)CCC2=O)cc3Cl,pur2,0 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nccn3C,pur2,0 +Clc1ccccc1CN([C@@H]3CCN(Cc2ccccn2)C3)c4ccc(C#N)c(Cl)c4,pur2,0 +SC4=Nc3ccc(c2cccc(c1ccccc1)c2)cc3C45CCCCC5,pur2,0 +Clc4cccc(c3ccc2NC(=O)C1(CC1)c2c3)c4,pur2,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2ccc(Br)nc2)c3c45,pur2,0 +Oc3nc2ccc(c1cccc(N(=O)=O)c1)cc2s3,pur2,0 +Clc3ccc(C(=S)N2CCCC(c1ccccc1)=N2)cc3Cl,pur2,0 +CC4(C)OC(c1cccs1)Nc3ccc(c2cc(F)cc(C#N)c2)cc34,pur2,0 +CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c3ccccc3,pur2,0 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=S)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,pur2,0 +Clc4cccc(c3ccc2NC(=O)C1(CCC1)c2c3)c4,pur2,0 +CC#C[C@]7(O)CC[C@H]6[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c5ccc(P(=O)(c3ccccc3)c4ccccc4)cc5)C[C@@]67C,pur2,0 +CCCCCn2c(O)nc3ccc(c1cc(F)cc(C#N)c1)cc23,pur2,0 +Cn1c(C#N)ccc1c4cc(F)c3N(Cc2ccccc2)C(=O)C(C)(C)c3c4,pur2,0 +Oc4cc(C(F)(F)F)c3cc2[C@H]1CCCC[C@H]1Nc2cc3n4,pur2,0 +CC2=CC(=O)C(O)(Cc1ccc(N(=O)=O)cc1)C(C)(C)C2,pur2,0 +Fc6ccc(n5nc(COC(=O)c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,pur2,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/C2CCCCC2)c3c45,pur2,0 +CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3c(Cl)cccc3Cl,pur2,0 +Fc5cc(C#N)cc(c4ccc3NC(=O)COC(c1ccco1)(c2ccco2)c3c4)c5,pur2,0 +Cn1c(C#N)ccc1c4cc(F)c3NC(=O)C2(CCCCC2)c3c4,pur2,0 +CC1(C)[C@H](O)CC[C@@]5(C)[C@@]1(O)CC[C@H]4Cc2c([nH]c3ccccc23)[C@@]45C,pur2,0 +Cn1c(C#N)ccc1c4cc(F)c3NC(=O)C2(CCCC2)c3c4,pur2,0 +COc7ccc(c6ccc([C@H]5C[C@@]1(C)[C@@H](CCC12CCCC2=O)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6)cn7,pur2,0 +C[C@@H]7C[C@H]6[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c5ccc(c4cnc3ccccc3c4)cc5)C[C@]6(C)[C@H]7C(=O)C8CC8,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(c3ccccc3)[nH]4)c5,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(Cc3ccccc3)[nH]4)c5,pur2,0 +OC(=O)COc4c(Br)c(c3cccc(NC2CCN(C(=O)NCc1ccccc1)CC2)c3)sc4C(O)=O,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)C4=NC[C@@H](Cc3ccccc3F)N4)c5,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(CCCc3ccccc3)[nH]4)c5,pur2,0 +CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc3ccc([C@@H]2CC(=O)NS2(=O)=O)cc3)c5nc4ccccc4[nH]5,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)C4=NC[C@@H](CCc3ccccc3)N4)c5,pur2,0 +FC(F)(F)c4cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c3ncc[nH]3)c4,pur2,0 +Cc4cc(C[C@H](NS(=O)(=O)c1ccccc1)c3nc2ccccc2[nH]3)ccc4N5CC(=O)NS5(=O)=O,pur2,0 +OC(=O)c5ccc(S(=O)(=O)Oc4ccc(c3ccc(c1coc2ccccc12)cc3)cc4)cc5O,pur2,0 +OC(=O)c6cc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)ccc6O,pur2,0 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(CCc3ccccc3)[nH]4)c5,pur2,0 +Fc5cccc(S(=O)(=O)N[C@@H](Cc2ccc([C@@H]1CC(=O)NS1(=O)=O)c(F)c2)c4nc3ccccc3[nH]4)c5,pur2,0 +CCCCc2oc1ccccc1c2Cc5ccc(c4ccc(OCn3cnnn3)cc4)cc5,pur2,0 +C[C@@H]4CN=C(C(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)NS(=O)(=O)c3cccc(C(F)(F)F)c3)N4,pur2,0 +C/C(=C\Cn1oc(=O)[nH]c1=O)c5cccc(OCc3nc(c2ccc(C(F)(F)F)cc2)oc3c4ccccc4)c5,pur2,0 +OC(=O)c5ccc(c4ccc(Cc3c(c1ccc(O)cc1)oc2ccccc2c3=O)cc4)cc5O,pur2,0 +OP(O)(=O)C(F)(F)c5ccc(CC(C(=O)OCc1ccccc1)(c2ccccc2)n3nnc4ccccc34)cc5,pur2,0 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,pur2,0 +OC(=O)COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5C6CCCC6,pur2,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)cc6C7CCCC7,pur2,0 +OP(O)(=O)C(F)(F)c3cc2nc(C(=O)Nc1cccc(F)c1)ccc2cc3Br,pur2,0 +CS(=O)(=O)NC(Cc2ccc([C@@H]1CC(=O)NS1(=O)=O)cc2)c4nc3ccccc3[nH]4,pur2,0 +OC(=O)c6ccc(S(=O)(=O)Oc5ccc(c4ccc(c2c(Cc1ccccc1)sc3ccccc23)cc4)cc5)cc6O,pur2,0 +OC(=O)[C@H]5Cc4cc(NC(=O)CCCC[C@@H]3CCSC(c1ccccc1)(c2ccccc2)S3)ccc4CO5,pur2,0 +OC(=O)COc3c(Br)c(c2ccc(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)cc2)sc3C(O)=O,pur2,0 +OP(O)(=O)C(F)(F)c5ccc(CC(CCCc1ccccc1)(c2ccccc2)n3nnc4ccccc34)cc5,pur2,0 +OC(=O)COc4c(Br)c(c3cccc(OCC2CCN(C(=O)Nc1ccccc1)CC2)c3)sc4C(O)=O,pur2,0 +OC(=O)c6ccc(COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5)cc6,pur2,0 +OC(=O)c3cccc(\C=C\c2ccc1cc(Br)c(C(F)(F)P(O)(O)=O)cc1n2)c3,pur2,0 +Fc5ccc4CCN(c3cccc(c2ccc(CN1CC(=O)NS1(=O)=O)cc2)c3)c4c5,pur2,0 +Cc2oc(c1ccc(C(F)(F)F)cc1)nc2c5ccc(c4ccc(OCn3cnnn3)cc4)cc5,pur2,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3oc2ccccc2c3Cc4ccccc4)cc5)cc6,pur2,0 +Cc5sc(Cc1ccccc1)c(c4ccc(c3ccc(OS(=O)(=O)c2ccc(C(O)=O)c(O)c2)cc3)cc4)c5C,pur2,0 +OP(O)(=O)C(F)(F)c4ccc(CN(Cc2ccc(c1csnn1)cc2)S(=O)(=O)c3ccccc3)cc4,pur2,0 +Oc5ccc(c4ccc(c2c(C(=O)c1ccccc1)oc3ccccc23)cc4)cc5,pur2,0 +OC(=O)[C@H]5Cc4ccc(NC(=O)CCCC[C@@H]3CCSC(c1ccccc1)(c2ccccc2)S3)cc4CO5,pur2,0 +CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c3cccc(OCc2cc(Cl)cc(Cl)c2)c3,pur2,0 +CC3(C)CC(Nc2cccc(c1sc(C(O)=O)c(OCC(O)=O)c1Br)c2)CC(C)(C)C3,pur2,0 +OC(=O)C(Cc1ccccc1)Oc6ccc(c5ccc(c3c(Cc2ccccc2)oc4ncccc34)cc5)cc6,pur2,0 +OC(=O)[C@H](Oc5ccc(c4ccc(c2c(Cc1ccc(O)cc1O)sc3ccccc23)cc4)cc5)c6ccccc6,pur2,0 +OC(=O)[C@H]5Cc4cc(NC(=O)CCC3CSC(c1ccccc1)(c2ccccc2)S3)ccc4CO5,pur2,0 +OC(=O)[C@H]3Cc2cc(NC(=O)CCCc1cccs1)ccc2CO3,pur2,0 +COC(=O)c1c(O)cccc1OC/C=C/c3cccc(c2onc(C(O)=O)c2CO)c3,pur2,0 +CC(Cc1ccc(C(F)(F)P(O)(O)=O)cc1)(c2ccccc2)n3nnc4ccccc34,pur2,0 +OC(=O)COc4c(Br)c(c3cccc(NCC2CCN(C(=O)Nc1ccccc1)CC2)c3)sc4C(O)=O,pur2,0 +CC(C)(C)OC(=O)COc5ccc(Cc4c(n1ccc2ccccc12)c3ccccc3c(=O)c4=O)cc5,pur2,0 +OC(=O)\C=C\C(=O)Nc5cc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)ccc5O,pur2,0 +OC(=O)C(=O)Nc3sc2CN(CCc1ccccc1)CCc2c3C(O)=O,pur2,0 +OC(=O)[C@H]3Cc2cc(NC(=O)CCCCc1cccs1)ccc2CO3,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)C(F)(F)F)Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cccc(c3)N(=O)=O)Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)N(=O)=O)Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1ccc2cc(ccc2c1)C3=NO[C@]4(S3)[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O,pur2,0 +CCc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +COc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +Cc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3ccccn3)Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1ccc2c(c1)CCC(C(=O)N2)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pur2,0 +c1ccc2cc(ccc2c1)C3=NO[C@]4(C3)[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(cc(c4[nH]3)F)Cl,pur2,0 +c1cc(c(cc1Oc2ccc(cc2NC(=O)c3cc(ccn3)N(=O)=O)F)C(=O)O)C(=O)O,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)F,pur2,0 +Cc1ccc2c(c1)n(c(=O)c(n2)Nc3ccc(cc3)C(=O)NCc4cccs4)C,pur2,0 +c1ccc2cc(ccc2c1)C(=O)NC(=O)N[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O,pur2,0 +c1ccc(c(c1)NC(=O)c2cccc(c2)N(=O)=O)Oc3ccc(c(c3)C(=O)O)C(=O)O,pur2,0 +c1ccc2c(c1)nc(c(n2)O)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4ccc(cc4[nH]3)Cl,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4ccco4,pur2,0 +c1ccc2cc(c(cc2c1)NC(=O)c3cc(ccn3)Cl)Oc4ccc(c(c4)C(=O)O)C(=O)O,pur2,0 +c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pur2,0 +Cc1ccc2c(c1)cc([nH]2)C(=O)NC3Cc4ccccc4N(C3=O)C,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)F,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pur2,0 +c1cc(c(cc1Oc2ccc(cc2NC(=O)c3cc(ccn3)Cl)F)C(=O)O)C(=O)O,pur2,0 +c1ccc2c(c1)nc(c(=O)n2CCc3ccccn3)Nc4ccc(cc4)C(=O)NCc5cccs5,pur2,0 +CCc1ccc2c(c1)cc([nH]2)C(=O)NC3Cc4ccccc4N(C3=O)C,pur2,0 +c1ccc2c(c1)nc(c(=O)n2CCN3CCCCC3)Nc4ccc(cc4)C(=O)NCc5cccs5,pur2,0 +Cn1c2ccc(cc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4)F,pur2,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)C#N)Oc3ccc(c(c3)C(=O)O)C(=O)O,pur2,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)N(=O)=O)Oc3ccc(c(c3)C(=O)O)C(=O)O,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Br,pur2,0 +c1ccc2c(c1)nc(c(=O)n2CCO)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)Cl)Oc3ccc(c(c3)C(=O)O)C(=O)O,pur2,0 +CCn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +c1ccc(c(c1)NC(=O)c2cc(ccn2)I)Oc3ccc(c(c3)C(=O)O)C(=O)O,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)C#N,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)Nc4cc[nH]n4,pur2,0 +CN1c2ccccc2CCC(C1=O)NC(=O)c3cc4cc(ccc4[nH]3)Cl,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)Nc4nccs4,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)Nc4ccon4,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4cccc(c4[nH]3)N(=O)=O,pur2,0 +Cn1c2c(cccn2)nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +CN(C)CCn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)C(=O)NCc4cccs4,pur2,0 +CN1c2ccccc2CC(C1=O)NC(=O)c3cc4ccccc4[nH]3,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)NC(=O)c4ccno4,pur2,0 +c1ccc(cc1)CCCN2C[C@@H]([C@H]([C@@H](C2)O)O)CO,pur2,0 +Cn1c2ccccc2nc(c1=O)Nc3ccc(cc3)NC(=O)c4ccon4,pur2,0 +Cc4ccc(CNC(=O)c3cc(C(=O)Nc1ccccc1)n(c2ccc(Cl)cc2)n3)cc4,pur2,0 +NC(=O)c4ccc(NC(=O)c2cc(C(=O)NCc1ccccc1)nn2c3ccc(Cl)cc3)cc4,pur2,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccc(F)cc34,pur2,0 +Clc4ccc(n2nc(C(=O)NCc1ccccc1)cc2C(=O)Nc3ccccc3)cc4,pur2,0 +Clc4ccc(n2nc(C(=O)NCc1cccnc1)cc2C(=O)Nc3ccccc3)cc4,pur2,0 +OC(=O)c1ccccc1N/N=C/c3ccc(c2ccccc2Cl)o3,pur2,0 +OC(=O)c3c(O)c(c2ccc(Sc1ccccc1)cc2)nc4ccc(F)cc34,pur2,0 +COc5ccc(n2nc(C(=O)NCc1ccccc1)cc2C(=O)Nc4ccc(C(=O)N3CCCC3)cc4)cc5,pur2,0 +Cc4c(OCc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,pur2,0 +Clc5ccc(n2nc(C(=O)NCc1cccnc1)cc2C(=O)Nc4ccc(N3CCCCC3)cc4)cc5,pur2,0 +COc4ccc(n2nc(C(=O)NCc1cccnc1)cc2C(=O)Nc3ccccc3)cc4,pur2,0 +OC(=O)c3c(O)c(c2ccc(c1ccccc1)cc2)nc4ccc(F)cc34,pur2,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccccc34,pur2,0 +COc5ccc(n2nc(C(=O)NCC1CCCO1)cc2C(=O)Nc4ccc(C(=O)N3CCCC3)cc4)cc5,pur2,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)COC3,pur2,0 +OC(=O)c1sccc1C(=O)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F,pur2,0 +OC(=O)C3=C(C(=O)Nc2ccc(OCc1c(F)cccc1Cl)c(Cl)c2)COC3,pur2,0 +Cc4c(c2ccc(c1ccccc1)s2)nc3ccc(F)cc3c4C(O)=O,pur2,0 +Cc4c(c2ccc(Oc1ccccc1)cc2)nc3ccc(F)cc3c4C(O)=O,pur2,0 +COc3cccc(c2ccc(NC(=O)c1cocc1C(O)=O)c(F)c2)c3,pur2,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)CCC3,pur2,0 +Cc5cccc(c4ccc1c(CCc3c1nc2ccc(F)cc2c3C(O)=O)n4)c5,pur2,0 +C/C(O)=C(\C#N)C(=O)Nc2ccc(c1ccccc1)cc2,pur2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(c2ccccc2)cc3,pur2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(C(=O)c2ccc(Cl)cc2)cc3,pur2,0 +OC(=O)c4c3CCc2c(Oc1ccccc1)cccc2c3nc5ccc(F)cc45,pur2,0 +OC(=O)c4c3CCc2nc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pur2,0 +OC(=O)c4c3CCc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pur2,0 +OC(=O)C3=C(C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F)CSC3,pur2,0 +OC(=O)c4c3COc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pur2,0 +OC(=O)c4c3CCc2nc(c1ccccc1)ncc2c3nc5ccc(F)cc45,pur2,0 +COc4ccc(n1nc(C(=O)NCC(C)C)cc1C(=O)Nc3ccc(C(=O)N2CCCC2)cc3)cc4,pur2,0 +Cc1ccccc1c5ccc2c(CCc4c2nc3ccc(F)cc3c4C(O)=O)c5,pur2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(CCc2ccccc2)cc3,pur2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(/C=C/c2ccc(Cl)cc2)cc3,pur2,0 +CC(C)CNC(=O)c2cc(C(=O)NCc1ccccc1)nn2c3ccc(Cl)cc3,pur2,0 +O/C(C1CCC1)=C(/C#N)C(=O)Nc2ccc(C(F)(F)F)cc2,pur2,0 +Cc5c(n2cnc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,pur2,0 +Cc5cccc(c4ccc1c(CSc3c1nc2ccc(F)cc2c3C(O)=O)c4)c5,pur2,0 +COc5cccc(c4ccc1c(CCc3c1nc2ccc(F)cc2c3C(O)=O)n4)c5,pur2,0 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+C5CN(c4nc(Nc1ccncc1)nc(OC3Cc2ccccc2C3)n4)CCN5,pur2,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Oc2cccc(O)c2)cc34,pur2,0 +C4CN(c3nc(NCCc1ccccc1)nc(Nc2ccncc2)n3)CCN4,pur2,0 +CCn4c(c1nonc1N)nc5cnc(Oc3cccc(NC(=O)c2ccc(N(C)C)cc2)c3)cc45,pur2,0 +CN(C)CCOc2cc(c1cn[nH]c1)ccc2NC(=O)C4COc3ccccc3O4,pur2,0 +C4CN(c3nc(NCc1ccccc1)nc(Nc2ccncc2)n3)CCN4,pur2,0 +COc4ccc(C3=NC(C)C(C(=O)Nc2ccc1[nH]ncc1c2)=C(C)N3)cc4,pur2,0 +CNCCN(C)c4nc(NC2Cc1ccccc1C2)nc(Nc3ccncc3)n4,pur2,0 +C4CC(Oc2ccc1[nH]ncc1c2)CN(Cc3ccccc3)C4,pur2,0 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,pur2,0 +Clc2cc1c(=O)[nH]ccc1cc2NC(=O)CNCc3ccccc3,pur2,0 +Clc4cccc(CN3CCC(Nc2ccc1[nH]ncc1c2)C3)c4,pur2,0 +O=N(=O)c4cccc(CN3CCCC(Nc2ccc1[nH]ncc1c2)C3)c4,pur2,0 +C4CC(Nc2ccc1[nH]ncc1c2)CN(Cc3cccnc3)C4,pur2,0 +C2CN(Cc1ccccc1)CCC2Nc3cccc4cnccc34,pur2,0 +C4CC(Nc2ccc1[nH]ncc1c2)CN(Cc3ccncc3)C4,pur2,0 +CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OC[C@@H]2CCCNC2)c34,pur2,0 +C4CCC(Nc3nc(Nc1ccncc1)nc(N2CCNCC2)n3)C4,pur2,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c4ccc3ccccc3c4)CC(=O)N5,pur2,0 +C4CC(Nc2ccc1[nH]ncc1c2)CN(Cc3ccccn3)C4,pur2,0 +CCn3c(c1nonc1N)nc4cnc(Oc2cccc(NC(C)=O)c2)cc34,pur2,0 +CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4cnccn4)N5,pur2,0 +C2CN(Cc1ccccc1)CCC2Oc4ccc3[nH]ncc3c4,pur2,0 +COc5ccc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)cn5,pur2,0 +COc5cc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)ccn5,pur2,0 +CCn3c(c1nonc1N)nc4cncc(CNC2CCNCC2)c34,pur2,0 +O=C(Nc2ccc1[nH]ncc1c2)C4CCN(Cc3ccccc3)CC4,pur2,0 +CC4=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(C(F)(F)F)cc3)CC(=O)N4,pur2,0 +CCn3c(c1nonc1N)nc4cncc(OCC2CCNCC2)c34,pur2,0 +NCc4ccc(c2cc1ccncc1cc2OC3CCNCC3)cc4,pur2,0 +CN(C)CCCNC(=O)c5ccc4OCC(c3nc2ccc(c1cn[nH]c1)cc2s3)Cc4c5,pur2,0 +CCCC(N)c3ccc2sc(c1ccnc(N)n1)c(C)c2c3,pur2,0 +Clc1cccc(Cl)c1CNC(=O)Nc3ccc2[nH]ncc2c3,pur2,0 +CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)ncc(OCC2CCNC2)c34,pur2,0 +C4CC(Nc2ccc1[nH]ncc1c2)CN(Cc3ccoc3)C4,pur2,0 +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,pur2,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,pygm,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,pygm,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,pygm,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,pygm,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,pygm,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pygm,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,pygm,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,pygm,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,pygm,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,pygm,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,pygm,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,pygm,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pygm,0 +COc4cc3c(Nc2ccc(Sc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +COc4cc3c(Nc2ccc(Sc1ncc(C)n1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,pygm,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,pygm,0 +Cn3cc(C(=O)NOCC1CC1)c(Nc2ccc(Br)cc2F)c(F)c3=O,pygm,0 +CCN(CC)CC/C=C/c4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC,pygm,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,pygm,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,pygm,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,pygm,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,pygm,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pygm,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,pygm,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,pygm,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,pygm,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,pygm,0 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+ONC(=O)[C@H]2C[C@H](N1CCOCC1)CN2S(=O)(=O)c4ccc(Oc3ccccc3)cc4,rock1,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1ccccc1c2ccc(F)cc2)CC3)cc4)CCOCC5,rock1,0 +COc4ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc2ccc(c1ccccc1)cc2)CC3)cc4,rock1,0 +COc4ccc(c3ccc(S(=O)(=O)NC(C2CCN(C(=O)N1CCOCC1)CC2)C(O)=O)cc3)cc4,rock1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,rock1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,rock1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,rock1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,rock1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,rock1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,rock1,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,rock1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,rock1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,rock1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,rock1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,rock1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,rock1,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,rock1,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,rock1,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,rock1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,rock1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,rock1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,rock1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,rock1,0 +CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,rock1,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,rock1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,rock1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,rock1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,rock1,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,rock1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,rock1,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,rock1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,rock1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,rock1,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,rock1,0 +COc4cc3c(Nc2ccc(Oc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,rock1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,rock1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,rock1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,rock1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,rock1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,rock1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,rock1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,rock1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,rock1,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,rock1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,rock1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,rock1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,rock1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,rock1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,rock1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,rock1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,rock1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,rock1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,rock1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,rock1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,rock1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,rock1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,rock1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,rock1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,rock1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,rock1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,rock1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,rock1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,rock1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,rock1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,rock1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,rock1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,rock1,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,rock1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,rock1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,rock1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,rock1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,rock1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,rock1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,rock1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,rock1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,rock1,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,rock1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,rock1,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,rock1,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,rock1,0 +NC3=Nc1ccccc1[C@H]2COC[C@H]23,rock1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,rock1,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,rock1,0 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+O=C3Nc2ccc(c1cccc(C#N)c1)cc2C34CCCCC4,rxra,0 +Fc5ccc(n4nc(C=O)c3CCCC(Cc1cccc2ccccc12)c34)cc5,rxra,0 +Cn1c(C#N)ccc1c4cc(F)c3N(Cc2ccccc2)C(=O)C(C)(C)c3c4,rxra,0 +Cc3cccc(c2ccc1C(=N\O)\CC(C)(C)c1c2)c3,rxra,0 +CC2CCN(C(=O)c1ccc(Cl)c(Cl)c1)N=C2c3ccccc3,rxra,0 +Fc6ccc(n5nc(COC(=O)c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,rxra,0 +Fc5ccc(N4NC(C=O)C3CCCC(Cc2ccc1ccccc1c2)C34)cc5,rxra,0 +CC3(C)OC(=O)Nc2ccc(c1cc(F)cc(Cl)c1)cc23,rxra,0 +CC4(Cc1ccccc1)C(=O)Nc3ccc(c2cccc(Cl)c2)cc34,rxra,0 +CCC4(c1ccccc1)OC(=O)N(C)c3ccc(Nc2cccc(Cl)c2)cc34,rxra,0 +CC2=CC(C)(C)Nc3cc1nc(O)cc(C(F)(F)F)c1cc23,rxra,0 +CC4(c1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,rxra,0 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/c2ccccc2C)c3c45,rxra,0 +Fc4ccc(n3nc(C=O)c2CCCC(Cc1ccc(F)c(F)c1)c23)cc4,rxra,0 +CC3(C)CC(=O)c2ccc(c1cccc(Cl)c1)cc23,rxra,0 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(Cc2ccccc2)c3c45,rxra,0 +CC2=NCC(=O)Nc3ccc(c1ccc(F)c(Cl)c1)cc23,rxra,0 +CN3CC(=O)Nc2ccc(c1ccc(F)c(Cl)c1)cc2C3(C)C,rxra,0 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3C4CCCC4,rxra,0 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+OC(=O)c1ccccc1N/N=C/c3ccc(c2ccccc2Cl)o3,rxra,0 +OC(=O)C4=C(C(=O)Nc3ccc(c1cccc2ccccc12)cc3C(F)(F)F)CCC4,rxra,0 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1ccccc1)c(Br)c2)CCC3,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(C(=O)c2ccc(Cl)cc2)cc3,rxra,0 +Cc5c(c2cccc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,rxra,0 +OC(=O)c3c(O)c(c2ccc(c1ccccc1)cc2)nc4ccc(F)cc34,rxra,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)CCC3,rxra,0 +OC(=O)C3=C(C(=O)Nc2ccc(OCc1c(F)cccc1Cl)c(Cl)c2)CCC3,rxra,0 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1c(F)cccc1Cl)c(Br)c2)CCC3,rxra,0 +Cc5c(n2ccc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,rxra,0 +Cc4c(c2ccc(c1ccccc1)cc2)nc3ccccc3c4C(O)=O,rxra,0 +Cc4c(c2ccc(Oc1ccccc1)cc2)nc3ccc(F)cc3c4C(O)=O,rxra,0 +Cc4c(c2ccc(c1ccccc1)s2)nc3ccc(F)cc3c4C(O)=O,rxra,0 +COc5cc3N(c2nc1ccc(F)cc1c(C(O)=O)c2C)CCc3c(c4ccccc4)c5,rxra,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccc(F)cc34,rxra,0 +Cc4c(c2ccc(c1cccnc1)cc2)nc3ccc(F)cc3c4C(O)=O,rxra,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccccc34,rxra,0 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)COC3,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(CCc2ccccc2)cc3,rxra,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ncccc3c4C(O)=O,rxra,0 +Cc5c(N1CCc2c1cccc2c3ccccc3)nc4ccc(F)cc4c5C(O)=O,rxra,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cnccc3c4C(O)=O,rxra,0 +Cc5c(N1CCc2c1cccc2c3ccccc3F)nc4ccc(F)cc4c5C(O)=O,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(Oc2ccccc2)cc3,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(c2ccccc2)cc3,rxra,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ccncc3c4C(O)=O,rxra,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cccnc3c4C(O)=O,rxra,0 +Cc5c(n2cnc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,rxra,0 +OC(=O)C3=C(C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F)COC3,rxra,0 +Cc1oncc1C(=O)Nc2ccc(C(F)(F)F)cc2,rxra,0 +Cc3c(c1ccc(C(C)(C)C)cc1)nc2ccc(F)cc2c3C(O)=O,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2,rxra,0 +C/C(O)=C(\C#N)C(=O)Nc2ccc(c1ccccc1Cl)c(Cl)c2,rxra,0 +C/C(O)=C(\C#N)C(=O)Nc2ccc(c1ccccc1)cc2,rxra,0 +OC(=O)C3=C(C(=O)Nc2ccc(OCc1c(F)cccc1Cl)c(Cl)c2)COC3,rxra,0 +CCCCCCc3ccc(c2nc1ccc(F)cc1c(C(O)=O)c2C)cc3,rxra,0 +OC(=O)c3cc(c2ccc(c1ccccc1)cc2)nc4sccc34,rxra,0 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1c(F)cccc1Cl)c(Br)c2)CSC3,rxra,0 +Cc5cccc(c4ccc1c(CCc3c1nc2ccc(F)cc2c3C(O)=O)n4)c5,rxra,0 +COc3cccc(c2ccc(NC(=O)c1cocc1C(O)=O)c(F)c2)c3,rxra,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(Oc2ccc(Cl)cc2)cc3,rxra,0 +OC(=O)c2c(O)c(c1ccc(Cl)cc1)nc3ccc(Br)cc23,rxra,0 +OC(=O)c4c3CCc2cc(c1ccoc1)ccc2c3nc5ccc(F)cc45,rxra,0 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1ccccc1)c(Br)c2)CSC3,rxra,0 +C6C[C@H](c3ccc(OCc2nc(c1ccccc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,rxra,0 +C6C[C@H](c3ccc(OCc2nc(c1cccnc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,rxra,0 +O=C(CCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,rxra,0 +O=C(OCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,rxra,0 +O=C(OCc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,rxra,0 +C(CCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COc5ccccc5,rxra,0 +C5C[C@H](c2ccc(OCCOCCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,rxra,0 +C(COCc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COc5ccccc5,rxra,0 +C5C[C@H](c2ccc(COCCOc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,rxra,0 +C(CCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)COCc5ccccc5,rxra,0 +C5C[C@H](c2ccc(OCCOCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,rxra,0 +C(COCc1ccccn1)COc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3ccccc3c4)cc5,rxra,0 +C5C[C@H](c2ccc(COCCOCc1ccccc1)cc2)[C@@H](OCc4ccc3ccccc3c4)CN5,rxra,0 +O=C(OCCOc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5cccnc5,rxra,0 +C(COCc1ccccc1)COCc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3ccccc3c4)cc5,rxra,0 +CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1cccc2ccccc12,rxra,0 +COc1ccccc1COCCCOc5ccc(C2CCNCC2OCc4cccc3CCCNc34)cc5,rxra,0 +COc1ccccc1COCCCOc5ccc(N4[C@@H](COc3ccc2ccccc2c3)CNCC4=O)cc5,rxra,0 +COc1ccccc1COCCCOc5ccc(N4[C@H](COc3ccc2CCCNc2c3)CNCC4=O)cc5,rxra,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3cccnc3c4)cc5,rxra,0 +CCCCNC(=O)[C@H](C)C[C@@H](O)[C@H](N)C[C@@H](Cc2ccc(OC)c(OCc1ccccc1)c2)C(C)C,rxra,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4ccc3CCCNc3c4)cc5,rxra,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C4Cc3ccccc3N4,rxra,0 +CCc1nc(N)nc(N)c1c3ccc2CCCN(CCCCC(=O)OC)c2c3,rxra,0 +CC[C@@H](C)CNC(=O)[C@@H](NC(O)[C@H](CC1CCCCC1)CC(=O)[C@H](CC(O)=O)NC(=O)COc2ccccc2)C(C)C,rxra,0 +COc1ccccc1COCCCOc4ccc(N3[C@@H](COCc2ccc(Cl)c(C(F)(F)F)c2)CNCC3=O)cc4,rxra,0 +CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)c3c(C)ccc(NC(=O)CSc2ccccc2)c3C,rxra,0 +CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)c3cc(NC(=O)Cc2ccccc2)ccc3C,rxra,0 +CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@@H]3Cc2ccccc2CN3,rxra,0 +CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCc1ccncc1)c2)C(C)C,rxra,0 +CC(C)CCNC(=O)C(=C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C)(O)c3ccccc3,rxra,0 +CNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c3cc2cc(Cl)ccc2[nH]3)CC(Cl)=C,rxra,0 +CC(C)C[C@H](NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)C=O,rxra,0 +Cc4cc(Cl)c(OCCCc3ccc(CC(CN)C(=O)N(Cc1cccc(Cl)c1Cl)C2CC2)cc3)c(Cl)c4,rxra,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cc5,rxra,0 +C[C@H](NC(CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O,rxra,0 +CNC[C@H](CC1CCCCC1)NC(=O)N4CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c3cccc(Cl)c3)C4,rxra,0 +COc1ccccc1COCCCOc5ccc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cn5,rxra,0 +C[C@H](NP(O)(=O)Oc1ccccc1)C(=O)N2CCC[C@H]2C(O)=O,rxra,0 +COCCCOc2cc(C[C@H](C[C@@H](N)[C@H](O)C[C@@H](C)C(=O)NCCCc1nc(C)no1)C(C)C)ccc2OC,rxra,0 +CCc1nc(N)nc(N)c1c3ccc2OC(C)(C(F)(F)F)C(=O)N(CCNC(C)=O)c2c3,rxra,0 +CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(O)(=O)CCc2ccccc2,rxra,0 +CCc1nc(N)nc(N)c1c4ccc3O[C@@](C)(c2ccccc2)C(=O)N(CCNC(C)=O)c3c4,rxra,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccccc3o4,rxra,0 +COc1ccccc1COCCCOc5ncc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cn5,rxra,0 +COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC,rxra,0 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+COc4ccc(CNC(=O)c3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,tgfr1,0 +COc4ccc(S(=O)(=O)N3C[C@@H](NC(=O)[C@H](Cc1ccccc1)OCc2ccccc2)C[C@@H]3C(=O)NO)cc4,tgfr1,0 +ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,tgfr1,0 +CNC(=O)[C@@H](NC(=O)c4ccc(c3ccc(OCc2cc1ccccc1o2)cn3)o4)C5CCCCC5,tgfr1,0 +ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1ccncc1)CC2)CC3)cc4)CCOCC5,tgfr1,0 +Nc6c(N5CCc4ccc(CNC(=O)c3nc2sc1CS(=O)(=O)CCc1c2c(=O)[nH]3)cc4C5)c(=O)c6=O,tgfr1,0 +ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,tgfr1,0 +CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(OCCc1ccccc1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,tgfr1,0 +COc5ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C(=O)NO)cnc4c(Cc2ccccc2)cccc34)cc5,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,tgfr1,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,tgfr1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,tgfr1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,tgfr1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,tgfr1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,tgfr1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,tgfr1,0 +COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0 +COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,tgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,tgfr1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,tgfr1,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,tgfr1,0 +COc4cc3c(Nc2ccc(Sc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,tgfr1,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,tgfr1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,tgfr1,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,tgfr1,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,tgfr1,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,tgfr1,0 +COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +COc4cc3c(Nc2ccc(Cc1cccs1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,tgfr1,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,tgfr1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,tgfr1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,tgfr1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,tgfr1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,tgfr1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,tgfr1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,tgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,tgfr1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,tgfr1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,tgfr1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,tgfr1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,tgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,tgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,tgfr1,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,tgfr1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,tgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,tgfr1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,tgfr1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,tgfr1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,tgfr1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,tgfr1,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,tgfr1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,tgfr1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,tgfr1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,tgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,tgfr1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,tgfr1,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,tgfr1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,tgfr1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,tgfr1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,tgfr1,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,tgfr1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,tgfr1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,tgfr1,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,tgfr1,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,tgfr1,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,tgfr1,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,tgfr1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,tgfr1,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,tgfr1,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,tgfr1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,tgfr1,0 +N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,tgfr1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,tgfr1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,tgfr1,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,tgfr1,0 +Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,tgfr1,0 +Nc3nc2ccc(NC(=N)c1cccs1)cc2s3,tgfr1,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,tgfr1,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,tgfr1,0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,tgfr1,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,tgfr1,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,tgfr1,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,tgfr1,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,tgfr1,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,tgfr1,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,tgfr1,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,tgfr1,0 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCC2,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,tgfr1,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,tgfr1,0 +CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,tgfr1,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,tgfr1,0 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,tgfr1,0 +CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,tgfr1,0 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,tgfr1,0 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,tgfr1,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,tgfr1,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@H]2CC=CCO2,tgfr1,0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,tgfr1,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,tgfr1,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,tgfr1,0 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,tgfr1,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,thb,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,thb,0 +COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,thb,0 +CC(O)c2cccc(C(/C#N)=C(\N)Sc1ccccc1N)c2,thb,0 +COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,thb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,thb,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,thb,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,thb,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,thb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,thb,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,thb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,thb,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,thb,0 +Cc1cccc(C)c1c5cc(C)c4nc(Nc3ccc(OCCN2CCCC2)cc3)nnc4c5,thb,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,thb,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,thb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,thb,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,thb,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,thb,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,thb,0 +Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,thb,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,thb,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,thb,0 +NC(Sc1ccccc1N)C(C#N)c2ccccc2,thb,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,thb,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,thb,0 +N#C/C(/C(C#N)=c2\[nH]c1ccccc1s2)=c4/[nH]c3ccccc3s4,thb,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,thb,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,thb,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,thb,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,thb,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,thb,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,thb,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,thb,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,thb,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,thb,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,thb,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,thb,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,thb,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,thb,0 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+COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,tysy,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,tysy,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,tysy,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,tysy,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,tysy,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,tysy,0 +COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,tysy,0 +Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,tysy,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,tysy,0 +COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +COc4cc3c(Nc2ccc(Cc1ccoc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,tysy,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,tysy,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,tysy,0 +COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,tysy,0 +COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tysy,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,tysy,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,tysy,0 +Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tysy,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tysy,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,tysy,0 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+C[C@H]3[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCc1ccc(F)cc1)cc2)CCN3C(C)=O,vgfr2,0 +CCOCCC4(Oc3ccc(Oc2ccc(c1cn[nH]c1)cc2)cc3)C(=O)NC(=O)C(N)C4=O,vgfr2,0 +CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)n1)c2)o3)C4CCCCC4,vgfr2,0 +COc4ccc(CC#Cc3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,vgfr2,0 +OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(F)cc4)cc5,vgfr2,0 +CCOCCC4(Oc3ccc(Oc2ccc(n1cccc1)cc2)cc3)C(=O)NC(=O)C(N)C4=O,vgfr2,0 +CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,vgfr2,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,vgfr2,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,vgfr2,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,vgfr2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,vgfr2,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,vgfr2,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,vgfr2,0 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,vgfr2,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,vgfr2,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,vgfr2,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,vgfr2,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,vgfr2,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,vgfr2,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,vgfr2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,vgfr2,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,vgfr2,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,vgfr2,0 +N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,vgfr2,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c2ccccc2Oc3ccccc3,vgfr2,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,vgfr2,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,vgfr2,0 +CC(O)c2cccc(C(/C#N)=C(\N)Sc1ccccc1N)c2,vgfr2,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,vgfr2,0 +Fc3ccc(C(=O)NOCC1CC1)c(Nc2ccc(I)cc2Cl)c3F,vgfr2,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,vgfr2,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,vgfr2,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,vgfr2,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,vgfr2,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,vgfr2,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,vgfr2,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,vgfr2,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,vgfr2,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,vgfr2,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,vgfr2,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,vgfr2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,vgfr2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,vgfr2,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,vgfr2,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,vgfr2,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,vgfr2,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,vgfr2,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,vgfr2,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,vgfr2,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,vgfr2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,vgfr2,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,vgfr2,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,vgfr2,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,vgfr2,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,vgfr2,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,vgfr2,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,vgfr2,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,vgfr2,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,vgfr2,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,vgfr2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,vgfr2,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,vgfr2,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,vgfr2,0 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+OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccc(F)cc34,vgfr2,0 +OC(=O)c3c(O)c(c2ccc(Sc1ccccc1)cc2)nc4ccc(F)cc34,vgfr2,0 +Cc4c(c2ccc(c1ccccc1)cc2)nc3ccccc3c4C(O)=O,vgfr2,0 +OC(=O)C4=C(C(=O)Nc3ccc(c1cccc2ccccc12)cc3C(F)(F)F)CCC4,vgfr2,0 +Cc4c(c2ccc(C1CCCCC1)cc2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cccnc3c4C(O)=O,vgfr2,0 +Cc5c(c2cn(C)c3c(c1cccc(C(F)(F)F)c1)cccc23)nc4ccc(F)cc4c5C(O)=O,vgfr2,0 +Cc4c(c2ccc(c1cccnc1)cc2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 +Cc4c(Oc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ccncc3c4C(O)=O,vgfr2,0 +OC(=O)c1ccccc1N/N=C/c3ccc(c2ccccc2Cl)o3,vgfr2,0 +OC(=O)c1sccc1C(=O)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F,vgfr2,0 +Cc4c(c2ccc(Oc1ccccc1)cc2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3cnccc3c4C(O)=O,vgfr2,0 +Cc4c(c2ccc1ccccc1c2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 +OC(=O)c3cc(c2ccc(c1ccccc1)cc2)nc4sccc34,vgfr2,0 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccccc34,vgfr2,0 +Cc4c(c2ccc(c1cccs1)cc2)nc3ccc(F)cc3c4C(O)=O,vgfr2,0 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+COc5cccc(c3cccc4c(c2nc1ccc(F)cc1c(C(O)=O)c2C)cn(C)c34)c5,vgfr2,0 +CCOc3cccc(c2cc(F)c(NC(=O)c1cocc1C(O)=O)c(F)c2)c3,vgfr2,0 +Cc5c(N1CCc2c1cccc2c3ccccc3)nc4ccc(F)cc4c5C(O)=O,vgfr2,0 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1c(F)cccc1Cl)c(Br)c2)CCC3,vgfr2,0 +CCOc3cccc(c2cc(F)c(NC(=O)c1ccsc1C(O)=O)c(F)c2)c3,vgfr2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(Oc2ccc(Cl)cc2)cc3,vgfr2,0 +Cc5c(n2ccc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,vgfr2,0 +COc3cccc(c2ccc(NC(=O)c1cocc1C(O)=O)c(F)c2)c3,vgfr2,0 +Cc3c(c1ccc(C(C)(C)C)cc1)nc2ccc(F)cc2c3C(O)=O,vgfr2,0 +COc3cccc(c2ccc(NC(=O)C1=C(C(O)=O)COC1)c(F)c2)c3,vgfr2,0 +COc3cccc(c2ccc(NC(=O)C1=C(C(O)=O)CSC1)c(F)c2)c3,vgfr2,0 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(Oc2ccccc2)cc3,vgfr2,0 +Cc5c(n2cnc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,vgfr2,0 +C6C[C@H](c3ccc(OCc2nc(c1ccccc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,vgfr2,0 +C6C[C@H](c3ccc(OCc2nc(c1cccnc1)no2)cc3)[C@@H](OCc5ccc4ccccc4c5)CN6,vgfr2,0 +O=C(OCc4ccc([C@H]1CCNC[C@@H]1OCc3ccc2ccccc2c3)cc4)c5ccccc5,vgfr2,0 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+CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)c3cc(NC(=O)Cc2ccccc2)ccc3C,vgfr2,0 +CNC[C@H](CC1CCCCC1)NC(=O)N4CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c3cccc(Cl)c3)C4,vgfr2,0 +CC(C)CC(NC(=O)C(CC1C=NC=N1)NC(=O)C(Cc2cccc3ccccc23)NC(=O)OCc4ccccc4)C=O,vgfr2,0 +CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCc1ccncc1)c2)C(C)C,vgfr2,0 +CCCCNC(=O)[C@H](C)C[C@@H](O)[C@H](N)C[C@@H](Cc2ccc(OC)c(OCc1ccccc1)c2)C(C)C,vgfr2,0 +COCCCOc2cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc1c[nH]cn1)C(C)C)ccc2OC,vgfr2,0 +CCCC[C@H](OP(O)(=O)CCCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc3ccccn3,vgfr2,0 +C[C@H](NP(O)(=O)Oc1ccccc1)C(=O)N2CCC[C@H]2C(O)=O,vgfr2,0 +O[C@@H](CSC1CCCCC1)[C@H](CC2CCCCC2)NC(=O)C(Cc3c[nH]cn3)NC(=O)COc4ccccc4,vgfr2,0 +CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C,vgfr2,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]4Cc3ccccc3CN4,vgfr2,0 +COc1ccccc1COCCCOc5ncc([C@H]2CCNC[C@@H]2OCc4cc(OC)c3ccccc3c4OC)cn5,vgfr2,0 +C[C@H](NC(CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O,vgfr2,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccccc3c(O)n4,vgfr2,0 +COCCCOc2cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN1CCOCC1)C(C)C)ccc2OC,vgfr2,0 +COc1ccccc1COCCCOc5ccc(C3=C(C(=O)N(C)Cc2ccccc2Cl)[C@H]4CN(C)C[C@@H](C3)N4)cc5,vgfr2,0 +CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c4cc3ccc[nH]c3n4,vgfr2,0 +COc1ccccc1COCCCOc5ccc(C3=C(C(=O)N(C)CCc2ccccc2)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc5,vgfr2,0 +CCCc4nc(c1cccnc1)cn5c(CC(=O)N[C@@H](CC2CCCCC2)C(O)C3CCCCC3)nnc45,vgfr2,0 +COCCCOc2cc(C[C@H](C[C@@H](N)[C@H](O)C[C@@H](C)C(=O)NCCN1CCC(OC)CC1)C(C)C)ccc2OC,vgfr2,0 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,vgfr2,0 +Cc3c(c1ccnc(N)n1)sc4ccc(C(N)c2cccc(O)c2)cc34,vgfr2,0 +C2CN(Cc1ccccc1)CCC2Nc3cccc4cnccc34,vgfr2,0 +Cc3c(c1ccnc(N)n1)sc4ccc(Nc2cccc(O)c2)cc34,vgfr2,0 +CNC(C(=O)Nc2cc1cc[nH]c(=O)c1cc2Cl)c3ccccc3,vgfr2,0 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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,wee1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,wee1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,wee1,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,wee1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,wee1,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,wee1,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,wee1,0 +COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,wee1,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,wee1,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,wee1,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,wee1,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,wee1,0 +CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,wee1,0 +Cc5nnc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)c(C)c4)o5,wee1,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,wee1,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,wee1,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,wee1,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,wee1,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,wee1,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,wee1,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,wee1,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,wee1,0 +COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,wee1,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,wee1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,wee1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,wee1,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,wee1,0 +CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,wee1,0 +Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,wee1,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,wee1,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,wee1,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,wee1,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,wee1,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,wee1,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,wee1,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,wee1,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,wee1,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,wee1,0 +NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,wee1,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,wee1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,wee1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,wee1,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,wee1,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,wee1,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,wee1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,wee1,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,wee1,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,wee1,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,wee1,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,wee1,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,wee1,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,wee1,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,wee1,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,wee1,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,wee1,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,wee1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,wee1,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,wee1,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,wee1,0 +CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,wee1,0 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+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1ccccc1c2ccc(F)cc2)CC3)cc4)CCOCC5,xiap,0 +CCOCCC5(Oc4ccc(Oc3ccc(c2noc(c1ccccc1)n2)cc3)cc4)C(=O)NC(=O)NC5=O,xiap,0 +Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,xiap,0 +CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,xiap,0 +COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,xiap,0 +N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,xiap,0 +N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,xiap,0 +CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,xiap,0 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,xiap,0 +CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,xiap,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,xiap,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,xiap,0 +N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,xiap,0 +CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,xiap,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,xiap,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,xiap,0 +Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,xiap,0 +CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,xiap,0 +Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,xiap,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,xiap,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,xiap,0 +N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,xiap,0 +Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,xiap,0 +COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,xiap,0 +COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,xiap,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,xiap,0 +Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,xiap,0 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,xiap,0 +COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,xiap,0 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(S(=O)(=O)c2ccccc2)cc3,xiap,0 +N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,xiap,0 +COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,xiap,0 +OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,xiap,0 +C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,xiap,0 +COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,xiap,0 +N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,xiap,0 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,xiap,0 +CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,xiap,0 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,xiap,0 +Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,xiap,0 +Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,xiap,0 +Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,xiap,0 +NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,xiap,0 +Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,xiap,0 +Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,xiap,0 +N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,xiap,0 +CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,xiap,0 +NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,xiap,0 +CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,xiap,0 +Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,xiap,0 +N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,xiap,0 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,xiap,0 +CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,xiap,0 +CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,xiap,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,xiap,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,xiap,0 +Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,xiap,0 +Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,xiap,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,xiap,0 +CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,xiap,0 +Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,xiap,0 +CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,xiap,0 +Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,xiap,0 +Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,xiap,0 +CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,xiap,0 +Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,xiap,0 +Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,xiap,0 +N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,xiap,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,xiap,0 +N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,xiap,0 +Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,xiap,0 +CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,xiap,0 +N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,xiap,0 +NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,xiap,0 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,xiap,0 +CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,xiap,0 +CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,xiap,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,xiap,0 +Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,xiap,0 +CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,xiap,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,xiap,0 +CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,xiap,0 +CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,xiap,0 +Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,xiap,0 +NCc2cccc(NC(=N)c1ccco1)c2,xiap,0 +NC3=Nc1ccccc1[C@H]2CCC[C@]23F,xiap,0 +NC2=NC(c1ccco1)Cc3ccccc23,xiap,0 +NC2=NC(Cc1ccccc1)CCC2,xiap,0 +CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,xiap,0 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,xiap,0 +CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,xiap,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,xiap,0 +CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,xiap,0 +CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,xiap,0 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,xiap,0 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,xiap,0 +CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,xiap,0 +CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,xiap,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,xiap,0 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,xiap,0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,xiap,0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,xiap,0 +CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,xiap,0 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,xiap,0 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+OC[C@@H]3N[C@H](c2cc1nc[nH]c(=O)c1[nH]2)[C@H](O)[C@@H]3O,xiap,0 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,xiap,0 +Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,xiap,0 +Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,xiap,0 +Nc2nc1n(CCCCC(F)(F)P(O)(O)=O)cnc1c(=O)[nH]2,xiap,0 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,xiap,0 +Nc3nc(O)c2[nH]cc(Cc1ccc(Cl)cc1)c2n3,xiap,0 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,xiap,0 +Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,xiap,0 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,xiap,0 +NC3=NC(=O)C2NC=C(Cc1ccccc1)C2N3,xiap,0 +Nc3nc(O)c2[nH]c(Cc1ccccc1)nc2n3,xiap,0 +Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,xiap,0 +Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,xiap,0 +Nc3nc(O)c2[nH]cc(CC1CCCO1)c2n3,xiap,0 +Nc3nc(O)c2[nH]c(NCc1ccco1)nc2n3,xiap,0 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,xiap,0 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,xiap,0 +Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,xiap,0 +Nc2nc(O)c1ncn(CCCCCP(O)(=O)CP(O)(O)=O)c1n2,xiap,0 +Nc3nc(O)c2[nH]cc(CC1CCCS1)c2n3,xiap,0 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,xiap,0 +Nc3nc(O)c2[nH]cc(CC1CCCSS1)c2n3,xiap,0 +Nc2nc(O)c1ncn(CCCCCCP(O)(=O)CP(O)(O)=O)c1n2,xiap,0 +Nc2nc(O)c1nnn(CCCCCP(O)(O)=O)c1n2,xiap,0 +Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,xiap,0 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,xiap,0 +Cc1ccsc1Cc3nc2[nH]c(N)nc(O)c2n3,xiap,0 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,xiap,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,xiap,0 +Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,xiap,0 +Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,xiap,0 +CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,xiap,0 +CC[C@@](C)(Cc4ccc(OCCCOc3ccc2C(c1cccc(C(F)(F)F)c1)=CC(C)(C)Oc2c3)cc4)C(O)=O,xiap,0 +CCCc4c(OCCCN1CCCc2c(OC(C)(C)C(O)=O)cccc12)ccc5cc(C(=O)c3ccccc3)ccc45,xiap,0 +Cc3oc(c2cccc(c1ccccc1)c2)nc3CCOc5ccc(CC(C)(Oc4ccccc4)C(O)=O)cc5,xiap,0 +CCO[C@@H](Cc4ccc(OC/C=C/c3cc(/C=C/c1ccccc1)cc(/C=C/c2ccccc2)c3)cc4)C(O)=O,xiap,0 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+C[C@H]1CCCC[C@@H]1Oc4cccc(c3nc2cc(C(N)=N)c(F)cc2[nH]3)c4O,aofb,0 +NC(=N)c4ccc3[nH]c(c2cccc(Oc1ccccc1)c2O)nc3c4,aofb,0 +NC(=N)Nc1ncc(Cl)cc1/C=C/c3ccc2OCOc2c3,aofb,0 +CSc1sc(C(N)=N)cc1c4csc(Nc2cccc3ccccc23)n4,aofb,0 +NC(=N)Nc1ncc(Cl)cc1/C=C/c2cccc(C(O)=O)c2,aofb,0 +CC(C)COc3cccc(c2nc1cc(C(N)=N)c(F)cc1[nH]2)c3O,aofb,0 +Cc2cc(I)c(O)c(C(=O)Nc1ccc(C(N)=N)cc1)c2,aofb,0 +NC(=N)c4cc3c(/C=C/c2ccc1OCOc1c2)cccc3s4,aofb,0 +NC(=N)c4ccc3[nH]c(c2cccc(OC1CCCC1)c2O)cc3c4,aofb,0 +NC(=N)c4cc3[nH]c(c2cccc(OCC1CCCO1)c2O)nc3cc4F,aofb,0 +NCc3ccc(C#Cc2ccc1cc(C(N)=N)ccc1c2)cc3,aofb,0 +NC(=N)c4cc3[nH]c(c2cccc(OC[C@H]1CCCN1)c2O)nc3cc4F,aofb,0 +NC(=N)c4ccc3cc(C#Cc2ccc1CNCCc1c2)ccc3c4,aofb,0 +NC(=N)Nc1ncc(Cl)cc1/C=C/C(=O)NCc2ccccc2,aofb,0 +NC(=N)c4ccc3cc(/C=C/c1ccccc1)cc(c2ccoc2)c3c4,aofb,0 +NC(=N)c4ccc3cc(CCc1ccccc1)cc(c2ccoc2)c3c4,aofb,0 +CSc1sc(C(N)=N)cc1c4csc(Nc3ccc2OCOc2c3)n4,aofb,0 +C[C@H]1CCC[C@@H]1Oc4cccc(c3nc2cc(C(N)=N)c(F)cc2[nH]3)c4O,aofb,0 +NC(=N)c4cc3[nH]c(c2cccc(OCC1CCCNC1)c2O)nc3cc4F,aofb,0 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+Oc6ccc5n(CCCN1CCOCC1)c4cc(c2ccccc2)c3c(=O)[nH]c(=O)c3c4c5c6,xiap,0 +Oc6ccc5n(CCN1CCOCC1)c4cc(c2ccccc2Cl)c3c(=O)[nH]c(=O)c3c4c5c6,xiap,0 +Oc5ccc4n(CCCC(=O)N1CCOCC1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,xiap,0 +CN6CCN(CCCn2c1ccc(O)cc1c5c2cc(c3ccccc3)c4c(=O)[nH]c(=O)c45)CC6,xiap,0 +OCCn3c2cc(OCCCN1CCCC1)c(O)cc2c6c3cc(c4ccccc4Cl)c5c(=O)[nH]c(=O)c56,xiap,0 +Cn3c(=O)c(c1c(Cl)cc(O)cc1Cl)cc4cnc(Nc2ccc(OCCCC(O)=O)cc2)nc34,xiap,0 +Oc1cc6c(cc1CCCCN2CCOCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,xiap,0 +Oc1cc6c(cc1OCCCN2CCOCC2)[nH]c5cc(c3ccccc3Cl)c4c(=O)[nH]c(=O)c4c56,xiap,0 +Oc5ccc4n(CCCC(=O)n1ccnc1)c3ccc2c(=O)[nH]c(=O)c2c3c4c5,xiap,0 +Nc6nc(N4CCN3C[C@@H](COc1cccc2cnccc12)CC[C@H]3C4)nc7nc(c5ccco5)nn67,xiap,0 diff --git a/data/datasets/AD/Targets_Fasta.csv b/data/datasets/AD/Targets_Fasta.csv new file mode 100755 index 0000000000000000000000000000000000000000..ef14e5d335c21114df13a615d854ac50097f16c8 --- /dev/null +++ b/data/datasets/AD/Targets_Fasta.csv @@ -0,0 +1,102 @@ 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+MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDLLQLRCRLRDDVQSINWLRDGVQLAESNRTRITGEEVEVQDSVPADSGLYACVTSSPSGSDTTYFSVNVSDALPSSEDDDDDDDSSSEEKETDNTKPNRMPVAPYWTSPEKMEKKLHAVPAAKTVKFKCPSSGTPNPTLRWLKNGKEFKPDHRIGGYKVRYATWSIIMDSVVPSDKGNYTCIVENEYGSINHTYQLDVVERSPHRPILQAGLPANKTVALGSNVEFMCKVYSDPQPHIQWLKHIEVNGSKIGPDNLPYVQILKTAGVNTTDKEMEVLHLRNVSFEDAGEYTCLAGNSIGLSHHSAWLTVLEALEERPAVMTSPLYLEIIIYCTGAFLISCMVGSVIVYKMKSGTKKSDFHSQMAVHKLAKSIPLRRQVTVSADSSASMNSGVLLVRPSRLSSSGTPMLAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYCYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQEYLDLSMPLDQYSPSFPDTRSSTCSSGEDSVFSHEPLPEEPCLPRHPAQLANGGLKRR,fgfr1,3 +MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQHCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHNYCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL,urok,4 +MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,jak2,5 +MKTLLLLAVIMIFGLLQAHGNLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC,pa2ga,6 +MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDLQTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVVGEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQSPKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGNSRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINATCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLSINTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMDSASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKDPFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC,ada17,7 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+MKDSCITVMAMALLSGFFFFAPASSYNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGAPGEGNSTGSLYQCQSGTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCDQNTYLSGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEGTSKQDLTSFNMELSSSGISADLSRGHAVVGAVGAKDWAGGFLDLKADLQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLLASGAPRYQHMGRVLLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLIGAPLFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLVDVAVGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHGVKDLEGDGLADVAVGAESQMIVLSSRPVVDMVTLMSFSPAEIPVHEVECSYSTSNKMKEGVNITICFQIKSLIPQFQGRLVANLTYTLQLDGHRTRRRGLFPGGRHELRRNIAVTTSMSCTDFSFHFPVCVQDLISPINVSLNFSLWEEEGTPRDQRAQGKDIPPILRPSLHSETWEIPFEKNCGEDKKCEANLRVSFSPARSRALRLTAFASLSVELSLSNLEEDAYWVQLDLHFPPGLSFRKVEMLKPHSQIPVSCEELPEESRLLSRALSCNVSSPIFKAGHSVALQMMFNTLVNSSWGDSVELHANVTCNNEDSDLLEDNSATTIIPILYPINILIQDQEDSTLYVSFTPKGPKIHQVKHMYQVRIQPSIHDHNIPTLEAVVGVPQPPSEGPITHQWSVQMEPPVPCHYEDLERLPDAAEPCLPGALFRCPVVFRQEILVQVIGTLELVGEIEASSMFSLCSSLSISFNSSKHFHLYGSNASLAQVVMKVDVVYEKQMLYLYVLSGIGGLLLLLLIFIVLYKVGFFKRNLKEKMEAGRGVPNGIPAEDSEQLASGQEAGDPGCLKPLHEKDSESGGGKD,ital,9 +MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,braf,10 +MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQTTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYRCITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVLDDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED,thb,11 +MEHGTLLAQPGLWTRDTSWALLYFLCYILPQTAPQVLRIGGIFETVENEPVNVEELAFKFAVTSINRNRTLMPNTTLTYDIQRINLFDSFEASRRACDQLALGVAALFGPSHSSSVSAVQSICNALEVPHIQTRWKHPSVDNKDLFYINLYPDYAAISRAILDLVLYYNWKTVTVVYEDSTGLIRLQELIKAPSRYNIKIKIRQLPSGNKDAKPLLKEMKKGKEFYVIFDCSHETAAEILKQILFMGMMTEYYHYFFTTLDLFALDLELYRYSGVNMTGFRLLNIDNPHVSSIIEKWSMERLQAPPRPETGLLDGMMTTEAALMYDAVYMVAIASHRASQLTVSSLQCHRHKPWRLGPRFMNLIKEARWDGLTGHITFNKTNGLRKDFDLDIISLKEEGTEKAAGEVSKHLYKVWKKIGIWNSNSGLNMTDSNKDKSSNITDSLANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKPNGTNPGVFSFLNPLSPDIWMYVLLACLGVSCVLFVIARFTPYEWYNPHPCNPDSDVVENNFTLLNSFWFGVGALMQQGSELMPKALSTRIVGGIWWFFTLIIISSYTANLAAFLTVERMESPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPEEDNKEASALGVENIGGIFIVLAAGLVLSVFVAIGEFIYKSRKNNDIEQAFCFFYGLQCKQTHPTNSTSGTTLSTDLECGKLIREERGIRKQSSVHTV,grik1,12 +MADPAAGPPPSEGEESTVRFARKGALRQKNVHEVKNHKFTARFFKQPTFCSHCTDFIWGFGKQGFQCQVCCFVVHKRCHEFVTFSCPGADKGPASDDPRSKHKFKIHTYSSPTFCDHCGSLLYGLIHQGMKCDTCMMNVHKRCVMNVPSLCGTDHTERRGRIYIQAHIDRDVLIVLVRDAKNLVPMDPNGLSDPYVKLKLIPDPKSESKQKTKTIKCSLNPEWNETFRFQLKESDKDRRLSVEIWDWDLTSRNDFMGSLSFGISELQKASVDGWFKLLSQEEGEYFNVPVPPEGSEANEELRQKFERAKISQGTKVPEEKTTNTVSKFDNNGNRDRMKLTDFNFLMVLGKGSFGKVMLSERKGTDELYAVKILKKDVVIQDDDVECTMVEKRVLALPGKPPFLTQLHSCFQTMDRLYFVMEYVNGGDLMYHIQQVGRFKEPHAVFYAAEIAIGLFFLQSKGIIYRDLKLDNVMLDSEGHIKIADFGMCKENIWDGVTTKTFCGTPDYIAPEIIAYQPYGKSVDWWAFGVLLYEMLAGQAPFEGEDEDELFQSIMEHNVAYPKSMSKEAVAICKGLMTKHPGKRLGCGPEGERDIKEHAFFRYIDWEKLERKEIQPPYKPKARDKRDTSNFDKEFTRQPVELTPTDKLFIMNLDQNEFAGFSYTNPEFVINV,kpcb,13 +FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED,hivint,14 +MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR,pyrd,15 +MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,cdk2,16 +MCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA,fabp4,17 +MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPINGMGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVPAHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT,rxra,18 +MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS,try1,19 +MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN,kith,20 +MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,cp3a4,21 +MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNP,hdac2,22 +MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSAIPISLDGLLFPRPCQGQDPSDEKTQDQQSLSDVEGAYSRAEATRGAGGSSSSPPEKDSGLLDSVLDTLLAPSGPGQSQPSPPACEVTSSWCLFGPELPEDPPAAPATQRVLSPLMSRSGCKVGDSSGTAAAHKVLPRGLSPARQLLLPASESPHWSGAPVKPSPQAAAVEVEEEDGSESEESAGPLLKGKPRALGGAAAGGGAAAVPPGAAAGGVALVPKEDSRFSAPRVALVEQDAPMAPGRSPLATTVMDFIHVPILPLNHALLAARTRQLLEDESYDGGAGAASAFAPPRSSPCASSTPVAVGDFPDCAYPPDAEPKDDAYPLYSDFQPPALKIKEEEEGAEASARSPRSYLVAGANPAAFPDFPLGPPPPLPPRATPSRPGEAAVTAAPASASVSSASSSGSTLECILYKAEGAPPQQGPFAPPPCKAPGASGCLLPRDGLPSTSASAAAAGAAPALYPALGLNGLPQLGYQAAVLKEGLPQVYPPYLNYLRPDSEASQSPQYSFESLPQKICLICGDEASGCHYGVLTCGSCKVFFKRAMEGQHNYLCAGRNDCIVDKIRRKNCPACRLRKCCQAGMVLGGRKFKKFNKVRVVRALDAVALPQPVGVPNESQALSQRFTFSPGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK,prgr,23 +MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,src,24 +MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDKCPMCYTVITFKQKIFMS,xiap,25 +MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL,pgh1,26 +MVDTESPLCPLSPLEAGDLESPLSEEFLQEMGNIQEISQSIGEDSSGSFGFTEYQYLGSCPGSDGSVITDTLSPASSPSSVTYPVVPGSVDESPSGALNIECRICGDKASGYHYGVHACEGCKGFFRRTIRLKLVYDKCDRSCKIQKKNRNKCQYCRFHKCLSVGMSHNAIRFGRMPRSEKAKLKAEILTCEHDIEDSETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY,ppara,27 +MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSTENDSPTNVQQ,fnta,28 +MPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLLMGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYREVVDGLEKAIYKGPGSEAGP,comt,29 +MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS,cxcr4,30 +MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,tysy,31 +PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP,hivpr,32 +MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAETPIQNVILHEHHIFLGATNYIYVLNEEDLQKVAEYKTGPVLEHPDCFPCQDCSSKANLSGGVWKDNINMALVVDTYYDDQLISCGSVNRGTCQRHVFPHNHTADIQSEVHCIFSPQIEEPSQCPDCVVSALGAKVLSSVKDRFINFFVGNTINSSYFPDHPLHSISVRRLKETKDGFMFLTDQSYIDVLPEFRDSYPIKYVHAFESNNFIYFLTVQRETLDAQTFHTRIIRFCSINSGLHSYMEMPLECILTEKRKKRSTKKEVFNILQAAYVSKPGAQLARQIGASLNDDILFGVFAQSKPDSAEPMDRSAMCAFPIKYVNDFFNKIVNKNNVRCLQHFYGPNHEHCFNRTLLRNSSGCEARRDEYRTEFTTALQRVDLFMGQFSEVLLTSISTFIKGDLTIANLGTSEGRFMQVVVSRSGPSTPHVNFLLDSHPVSPEVIVEHTLNQNGYTLVITGKKITKIPLNGLGCRHFQSCSQCLSAPPFVQCGWCHDKCVRSEECLSGTWTQQICLPAIYKVFPNSAPLEGGTRLTICGWDFGFRRNNKFDLKKTRVLLGNESCTLTLSESTMNTLKCTVGPAMNKHFNMSIIISNGHGTTQYSTFSYVDPVITSISPKYGPMAGGTLLTLTGNYLNSGNSRHISIGGKTCTLKSVSNSILECYTPAQTISTEFAVKLKIDLANRETSIFSYREDPIVYEIHPTKSFISGGSTITGVGKNLNSVSVPRMVINVHEAGRNFTVACQHRSNSEIICCTTPSLQQLNLQLPLKTKAFFMLDGILSKYFDLIYVHNPVFKPFEKPVMISMGNENVLEIKGNDIDPEAVKGEVLKVGNKSCENIHLHSEAVLCTVPNDLLKLNSELNIEWKQAISSTVLGKVIVQPDQNFTGLIAGVVSISTALLLLLGFFLWLKKRKQIKDLGSELVRYDARVHTPHLDRLVSARSVSPTTEMVSNESVDYRATFPEDQFPNSSQNGSCRQVQYPLTDMSPILTSGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKCVAPYPSLLSSEDNADDEVDTRPASFWETS,met,33 +MVLHLLLFLLLTPQGGHSCQGLELARELVLAKVRALFLDALGPPAVTREGGDPGVRRLPRRHALGGFTHRGSEPEEEEDVSQAILFPATDASCEDKSAARGLAQEAEEGLFRYMFRPSQHTRSRQVTSAQLWFHTGLDRQGTAASNSSEPLLGLLALSPGGPVAVPMSLGHAPPHWAVLHLATSALSLLTHPVLVLLLRCPLCTCSARPEATPFLVAHTRTRPPSGGERARRSTPLMSWPWSPSALRLLQRPPEEPAAHANCHRVALNISFQELGWERWIVYPPSFIFHYCHGGCGLHIPPNLSLPVPGAPPTPAQPYSLLPGAQPCCAALPGTMRPLHVRTTSDGGYSFKYETVPNLLTQHCACI,inha,34 +MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV,hdac8,35 +MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH,bace1,36 +MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,cah2,37 +MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,kit,38 +MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV,mp2k1,39 +MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,aa2ar,40 +MVSQALRLLCLLLGLQGCLAAGGVAKASGGETRDMPWKPGPHRVFVTQEEAHGVLHRRRRANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNASKPQGRIVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP,fa7,41 +MEAAVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,tgfr1,42 +MKSGSGGGSPTSLWGLLFLSAALSLWPTSGEICGPGIDIRNDYQQLKRLENCTVIEGYLHILLISKAEDYRSYRFPKLTVITEYLLLFRVAGLESLGDLFPNLTVIRGWKLFYNYALVIFEMTNLKDIGLYNLRNITRGAIRIEKNADLCYLSTVDWSLILDAVSNNYIVGNKPPKECGDLCPGTMEEKPMCEKTTINNEYNYRCWTTNRCQKMCPSTCGKRACTENNECCHPECLGSCSAPDNDTACVACRHYYYAGVCVPACPPNTYRFEGWRCVDRDFCANILSAESSDSEGFVIHDGECMQECPSGFIRNGSQSMYCIPCEGPCPKVCEEEKKTKTIDSVTSAQMLQGCTIFKGNLLINIRRGNNIASELENFMGLIEVVTGYVKIRHSHALVSLSFLKNLRLILGEEQLEGNYSFYVLDNQNLQQLWDWDHRNLTIKAGKMYFAFNPKLCVSEIYRMEEVTGTKGRQSKGDINTRNNGERASCESDVLHFTSTTTSKNRIIITWHRYRPPDYRDLISFTVYYKEAPFKNVTEYDGQDACGSNSWNMVDVDLPPNKDVEPGILLHGLKPWTQYAVYVKAVTLTMVENDHIRGAKSEILYIRTNASVPSIPLDVLSASNSSSQLIVKWNPPSLPNGNLSYYIVRWQRQPQDGYLYRHNYCSKDKIPIRKYADGTIDIEEVTENPKTEVCGGEKGPCCACPKTEAEKQAEKEEAEYRKVFENFLHNSIFVPRPERKRRDVMQVANTTMSSRSRNTTAADTYNITDPEELETEYPFFESRVDNKERTVISNLRPFTLYRIDIHSCNHEAEKLGCSASNFVFARTMPAEGADDIPGPVTWEPRPENSIFLKWPEPENPNGLILMYEIKYGSQVEDQRECVSRQEYRKYGGAKLNRLNPGNYTARIQATSLSGNGSWTDPVFFYVQAKTGYENFIHLIIALPVAVLLIVGGLVIMLYVFHRKRNNSRLGNGVLYASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKLPEPEELDLEPENMESVPLDPSASSSSLPLPDRHSGHKAENGPGPGVLVLRASFDERQPYAHMNGGRKNERALPLPQSSTC,igf1r,43 +MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS,plk1,44 +MSVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQVDIHQRIIVIDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFMDYLSPLKQQRIRQKVEKLDRLKARA,def,45 +MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY,sahh,46 +MPLSRWLRSVGVFLLPAPYWAPRERWLGSLRRPSLVHGYPVLAWHSARCWCQAWTEEPRALCSSLRMNGDQNSDVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK,fpps,47 +MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKATREMVNAWFAERVHTIPVCKEGIRGHTESCSCPLQQSPRADNSAPGTPTRKISASEFDRPLRPIVVKDSEGTVSFLSDSEKKEQMPLTPPRFDHDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEVSNNCIRLEWNKGIVGHVAALGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTREHDANKINYMYAQYVKNTMEPLNIPDVSKDKRFPWTTENTGNVNQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEENTGKVKPFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN,pde5a,48 +MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,reni,49 +MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,hxk4,50 +MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,egfr,51 +MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD,lkha4,52 +MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAAVNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR,mk10,53 +MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSSDIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTGLNEALPFFLLLIDLSRASTLAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIGVGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFARVLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTADTSKVSLGLDENVSKRIEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQTETESTLSLKNPITSPVVTQKKVPDNCCRREPMLVRNNQKCDSVEEETGINRERKVEVIKPLVAETDTPNRATFVVGNSSLLDTSSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLMETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA,hmdh,54 +MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP,dpp4,55 +MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,gcr,56 +MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,pparg,57 +MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ,glcm,58 +MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQAGDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTIRVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAPRPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQVDRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPSKCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQEERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANNSLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGVISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEYEEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAEDAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS,nos1,59 +MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ,esr2,60 +MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,aofb,61 +MNPNQKILCTSATALVIGTIAVLIGITNLGLNIGLHLKPSCNCSHSQPEATNASQTIINNYYNDTNITQISNTNIQVEERAIRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL,nram,62 +MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,pgh2,63 +MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,mk01,64 +MSTGDSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRYLSSANPNDNRTSSNADKSLQESLQKTIYKLEEQLHNEMQLKDEMEQKCRTSNIKLDKIMKELDEEGNQRRNLESTVSQIEKEKMLLQHRINEYQRKAEQENEKRRNVENEVSTLKDQLEDLKKVSQNSQLANEKLSQLQKQLEEANDLLRTESDTAVRLRKSHTEMSKSISQLESLNRELQERNRILENSKSQTDKDYYQLQAILEAERRDRGHDSEMIGDLQARITSLQEEVKHLKHNLEKVEGERKEAQDMLNHSEKEKNNLEIDLNYKLKSLQQRLEQEVNEHKVTKARLTDKHQSIEEAKSVAMCEMEKKLKEEREAREKAENRVVQIEKQCSMLDVDLKQSQQKLEHLTGNKERMEDEVKNLTLQLEQESNKRLLLQNELKTQAFEADNLKGLEKQMKQEINTLLEAKRLLEFELAQLTKQYRGNEGQMRELQDQLEAEQYFSTLYKTQVKELKEEIEEKNRENLKKIQELQNEKETLATQLDLAETKAESEQLARGLLEEQYFELTQESKKAASRNRQEITDKDHTVSRLEEANSMLTKDIEILRRENEELTEKMKKAEEEYKLEKEEEISNLKAAFEKNINTERTLKTQAVNKLAEIMNRKDFKIDRKKANTQDLRKKEKENRKLQLELNQEREKFNQMVVKHQKELNDMQAQLVEECAHRNELQMQLASKESDIEQLRAKLLDLSDSTSVASFPSADETDGNLPESRIEGWLSVPNRGNIKRYGWKKQYVVVSSKKILFYNDEQDKEQSNPSMVLDIDKLFHVRPVTQGDVYRAETEEIPKIFQILYANEGECRKDVEMEPVQQAEKTNFQNHKGHEFIPTLYHFPANCDACAKPLWHVFKPPPALECRRCHVKCHRDHLDKKEDLICPCKVSYDVTSARDMLLLACSQDEQKKWVTHLVKKIPKNPPSGFVRASPRTLSTRSTANQSFRKVVKNTSGKTS,rock1,65 +MGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE,fkb1a,66 +MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH,casp3,67 +MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,mk14,68 +MSFLSRQQPPPPRRAGAACTLRQKLIFSPCSDCEEEEEEEEEEGSGHSTGEDSAFQEPDSPLPPARSPTEPGPERRRSPGPAPGSPGELEEDLLLPGACPGADEAGGGAEGDSWEEEGFGSSSPVKSPAAPYFLGSSFSPVRCGGPGDASPRGCGARRAGEGRRSPRPDHPGTPPHKTFRKLRLFDTPHTPKSLLSKARGIDSSSVKLRGSSLFMDTEKSGKREFDVRQTPQVNINPFTPDSLLLHSSGQCRRRKRTYWNDSCGEDMEASDYELEDETRPAKRITITESNMKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTSIPNAASEEGDEDDWASNKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLSASRKSAEQLRIELNAEKFKNSLLQKELKKAQMAKAAAEERALFTDRMATRSTTQSNRTSRLIGKKMNRSVSLTIY,wee1,69 +MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH,fak1,70 +MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC,mmp13,71 +PISPIEPVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTRWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKRSVTVLDVGDAYFSVPLDKEFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLKWGFTTPDKKHQKEPPFLWMGYEHHPDKWTVQPIVLPEKDSWTVNDIQK,hivrt,72 +MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,aldr,73 +MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,dyr,74 +MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYGIESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLTAGAYLCYRFLFNSNT,ptn1,75 +MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVIGMDKPLTLPDFLAKFDYYMPAIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVALVGQGLQEGERDFGVKARSILCCMRHQPNWSPKVVELCKKYQQQTVVAIDLAGDETIPGSSLLPGHVQAYQEAVKSGIHRTVHAGEVGSAEVVKEAVDILKTERLGHGYHTLEDQALYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRLKNDQANYSLNTDDPLIFKSTLDTDYQMTKRDMGFTEEEFKRLNINAAKSSFLPEDEKRELLDLLYKAYGMPPSASAGQNL,ada,76 +MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATEGQYQPQP,lck,77 +MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,fa10,78 +MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE,akt2,79 +MESKALLAVALWFCVETRAASVGLPGDFLHPPKLSTQKDILTILANTTLQITCRGQRDLDWLWPNAQRDSEERVLVTECGGGDSIFCKTLTIPRVVGNDTGAYKCSYRDVDIASTVYVYVRDYRSPFIASVSDQHGIVYITENKNKTVVIPCRGSISNLNVSLCARYPEKRFVPDGNRISWDSEIGFTLPSYMISYAGMVFCEAKINDETYQSIMYIVVVVGYRIYDVILSPPHEIELSAGEKLVLNCTARTELNVGLDFTWHSPPSKSHHKKIVNRDVKPFPGTVAKMFLSTLTIESVTKSDQGEYTCVASSGRMIKRNRTFVRVHTKPFIAFGSGMKSLVEATVGSQVRIPVKYLSYPAPDIKWYRNGRPIESNYTMIVGDELTIMEVTERDAGNYTVILTNPISMEKQSHMVSLVVNVPPQIGEKALISPMDSYQYGTMQTLTCTVYANPPLHHIQWYWQLEEACSYRPGQTSPYACKEWRHVEDFQGGNKIEVTKNQYALIEGKNKTVSTLVIQAANVSALYKCEAINKAGRGERVISFHVIRGPEITVQPAAQPTEQESVSLLCTADRNTFENLTWYKLGSQATSVHMGESLTPVCKNLDALWKLNGTMFSNSTNDILIVAFQNASLQDQGDYVCSAQDKKTKKRHCLVKQLIILERMAPMITGNLENQTTTIGETIEVTCPASGNPTPHITWFKDNETLVEDSGIVLRDGNRNLTIRRVRKEDGGLYTCQACNVLGCARAETLFIIEGAQEKTNLEVIILVGTAVIAMFFWLLLVILVRTVKRANEGELKTGYLSIVMDPDELPLDERCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCKTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFSKFGNLSTYLRGKRNEFVPYKSKGARFRQGKDYVGELSVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEASEELYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHEDPNQRPSFSELVEHLGNLLQANAQQDGKDYIVLPMSETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISHYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDSQTDSGMVLASEELKTLEDRNKLSPSFGGMMPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSDEAGLLKMVDAAVHADSGTTLQLTSCLNGSGPVPAPPPTPGNHERGAA,vgfr2,80 +MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ,ampc,81 +MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,dhi1,82 +MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,drd3,83 +MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV,adrb1,84 +MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNIKFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDPLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWFSLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSRAEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI,gria2,85 +MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP,tryb1,86 +MAARVLIIGSGGREHTLAWKLAQSHHVKQVLVAPGNAGTACSEKISNTAISISDHTALAQFCKEKKIEFVVVGPEAPLAAGIVGNLRSAGVQCFGPTAEAAQLESSKRFAKEFMDRHGIPTAQWKAFTKPEEACSFILSADFPALVVKASGLAAGKGVIVAKSKEEACKAVQEIMQEKAFGAAGETIVIEELLDGEEVSCLCFTDGKTVAPMPPAQDHKRLLEGDGGPNTGGMGAYCPAPQVSNDLLLKIKDTVLQRTVDGMQQEGTPYTGILYAGIMLTKNGPKVLEFNCRFGDPECQVILPLLKSDLYEVIQSTLDGLLCTSLPVWLENHTALTVVMASKGYPGDYTKGVEITGFPEAQALGLEVFHAGTALKNGKVVTHGGRVLAVTAIRENLISALEEAKKGLAAIKFEGAIYRKDVGFRAIAFLQQPRSLTYKESGVDIAAGNMLVKKIQPLAKATSRSGCKVDLGGFAGLFDLKAAGFKDPLLASGTDGVGTKLKIAQLCNKHDTIGQDLVAMCVNDILAQGAEPLFFLDYFSCGKLDLSVTEAVVAGIAKACGKAGCALLGGETAEMPDMYPPGEYDLAGFAVGAMERDQKLPHLERITEGDVVVGIASSGLHSNGFSLVRKIVAKSSLQYSSPAPDGCGDQTLGDLLLTPTRIYSHSLLPVLRSGHVKAFAHITGGGLLENIPRVLPEKLGVDLDAQTWRIPRVFSWLQQEGHLSEEEMARTFNCGVGAVLVVSKEQTEQILRDIQQHKEEAWVIGSVVARAEGSPRVKVKNLIESMQINGSVLKNGSLTNHFSFEKKKARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEE,pur2,87 +MGPGVLLLLLVATAWHGQGIPVIEPSVPELVVKPGATVTLRCVGNGSVEWDGPPSPHWTLYSDGSSSILSTNNATFQNTGTYRCTEPGDPLGGSAAIHLYVKDPARPWNVLAQEVVVFEDQDALLPCLLTDPVLEAGVSLVRVRGRPLMRHTNYSFSPWHGFTIHRAKFIQSQDYQCSALMGGRKVMSISIRLKVQKVIPGPPALTLVPAELVRIRGEAAQIVCSASSVDVNFDVFLQHNNTKLAIPQQSDFHNNRYQKVLTLNLDQVDFQHAGNYSCVASNVQGKHSTSMFFRVVESAYLNLSSEQNLIQEVTVGEGLNLKVMVEAYPGLQGFNWTYLGPFSDHQPEPKLANATTKDTYRHTFTLSLPRLKPSEAGRYSFLARNPGGWRALTFELTLRYPPEVSVIWTFINGSGTLLCAASGYPQPNVTWLQCSGHTDRCDEAQVLQVWDDPYPEVLSQEPFHKVTVQSLLTVETLEHNQTYECRAHNSVGSGSWAFIPISAGAHTHPPDEFLFTPVVVACMSIMALLLLLLLLLLYKYKQKPKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEAMLGPSLSPGQDPEGGVDYKNIHLEKKYVRRDSGFSSQGVDTYVEMRPVSTSSNDSFSEQDLDKEDGRPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQEDRRERDYTNLPSSSRSGGSGSSSSELEEESSSEHLTCCEQGDIAQPLLQPNNYQFC,csf1r,88 +MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIVELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEYITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNSLFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHVSQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKTSLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFSQELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNEREQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNETIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLMMLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGKDKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL,kif11,89 +MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,adrb2,90 +MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKVGHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKSNRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQLKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKAQNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSGQLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPETSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLTGTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSPWGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNKLEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPGTKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW,parp1,91 +MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERMDWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFVPRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDKLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEDYIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEAI,pygm,92 +MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,esr1,93 +MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLEGDDDTSRMEEVD,hs90a,94 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+MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,aces,96 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--git a/data/datasets/AD/saliency.csv b/data/datasets/AD/saliency.csv new file mode 100644 index 0000000000000000000000000000000000000000..959762127834224696b8f81ec4820fd1b4a49b12 --- /dev/null +++ b/data/datasets/AD/saliency.csv @@ -0,0 +1 @@ +CCCCCCC(C(C)O)n1cncn1,ada,1 \ No newline at end of file diff --git a/data/datasets/DUDE/Smiles_1.csv b/data/datasets/DUDE/Smiles_1.csv new file mode 100644 index 0000000000000000000000000000000000000000..13db1eea3cb7c9c4b8db07b77d522c343ea76f43 --- /dev/null +++ b/data/datasets/DUDE/Smiles_1.csv @@ -0,0 +1,5136 @@ +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,akt1,0 +Cc3n[nH]c4cn(=O)c(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,akt1,0 +N[C@H](COc4cncc(c3ccc2NC(=O)C(c1ccco1)c2c3)c4)Cc5c[nH]c6ccccc56,akt1,0 +CC(C)(Cc1ccco1)C5C(=O)Nc6ccc(c4cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c4)cc56,akt1,0 +CCn3c(c1nonc1N)nc4c(C#CC(C)(C)O)nc(O[C@@H](CCN)c2ccccc2)cc34,akt1,0 +Nc6ncnc7nc(c4ccc(CN3CCC(n1cnc2c(N)ncnc12)CC3)cc4)c(c5ccccc5)cc67,akt1,0 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+Cn1cncc1CN(Cc2ccnc(C#N)c2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,28 +N#Cc5ccc(Cn1cncc1COc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,28 +Cn1cncc1CN(Cc2cccc(C#N)c2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,28 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)NCc5c[nH]cn5,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc(OC(F)(F)F)c3)c4ccc(C#N)nc4,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1cc(F)cc(F)c1)c2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)c2ccc(CNc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cn2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,28 +CN4C(=O)COC(c1cccc(Cl)c1)c5cc(C(N)(c2ccc(Cl)cc2)c3cncn3C)ccc45,fnta,28 +Cn1cncc1C(OCc4c(c3ccc2OCOc2c3)cc(C#N)c(=O)n4C)c5ccc(C#N)cc5,fnta,28 +Cc3cc(NCc1cnc(C)n1Cc2ccc(C#N)cc2)ccc3S(=O)(=O)c4ccccc4,fnta,28 +O=C2Nc5cccc6ccc(Oc4cc(Cn1cncc1CN[C@@H]2Cc3ccccc3)ccc4C#N)cc56,fnta,28 +O=C4[C@@H](N(CCc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,28 +CSCC[C@H](NC(=O)c3cc(CCc1ccccc1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,28 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+CCOc4cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)nc3)c4,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1C(O)c2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c3ccc6c(c3)c(c4cccc(Cl)c4)nc5nnnn56,fnta,28 +Cn5cnc(S(=O)(=O)N(Cc1ccsc1)C4CN(Cc2cncn2C)c3ccc(C#N)cc3C4)c5,fnta,28 +O=C4[C@@H](N(Cc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,28 +Cn5cnc(S(=O)(=O)N(Cc1ccccc1)C4CN(Cc2cncn2C)c3ccc(C#N)cc3C4)c5,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2/C=C/c3ccc(N(=O)=O)cc3)c4ccc(C#N)cc4,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C#CC(C)(C)C)c3ccc(C#N)cc3,fnta,28 +N[C@@H](CS)C(=O)Nc3ccc(NC(=O)Cc1ccc(Br)cc1)c(C(=O)c2ccccc2)c3,fnta,28 +N#Cc5ccc(Cn1cncc1CNCc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,28 +COc4cccc(c1cc(C#N)ccc1CCC(O)(c2ccc(C#N)cc2)c3cncn3C)c4,fnta,28 +O=C1CN3CCN1Cc5cc(Oc4cc(Cn2cncc2C3)ccc4C#N)ccc5CC6CC6,fnta,28 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)NCc5ncc[nH]5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(CSc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1CN4CC(N(Cc2ccsc2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,28 +N[C@@H](CS)C(=O)Nc3ccc(NS(=O)(=O)Cc1ccccc1)c(C(=O)c2ccccc2)c3,fnta,28 +Cn5cc(S(=O)(=O)N(Cc1ccsc1)C4CN(Cc2cncn2C)c3ccc(C#N)cc3C4)cn5,fnta,28 +CC6(c1cccc2ccccc12)N(Cc4cccc(Oc3ccccc3)c4)C(=O)N(CCCn5ccnc5)C6=O,fnta,28 +CC6(c1cccc2ccccc12)N(Cc4ccc(Oc3ccccc3)cc4)C(=O)N(CCCn5ccnc5)C6=O,fnta,28 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(COCc2cncn2Cc3ccc(C#N)cc3)ccc45,fnta,28 +CSCC[C@H](NC(=O)[C@@H]2Cc1ccccc1CN2C(=O)[C@@H](NCCc3c[nH]cn3)C(C)C)C(O)=O,fnta,28 +O=C(c1ccccc1)c4ccc(NCc2cncn2Cc3ccc(C#N)cc3)cc4,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)c2cnccn2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2)c4ccc(C#N)c(c3ccccc3C(F)(F)F)c4,fnta,28 +CSCC[C@H](NC(=O)c3cc(c1cc(Cl)cc(Cl)c1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,28 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(C)(=O)=O,fnta,28 +CSCC[C@H](NC(=O)CN2C(=O)N(CCCc1c[nH]cn1)C(=O)C2(C)c3cccc4ccccc34)C(O)=O,fnta,28 +Cc2onc(c1ccccc1)c2CN(C5CN(Cc3cncn3C)c4ccc(C#N)cc4C5)S(=O)(=O)c6ccccn6,fnta,28 +CN(C)c5ccc(C/N=C(/NC#N)N4CCC(=C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)cc5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1C2(O)CCCCC2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2c4ccc3OCOc3c4)c5ccc(C#N)nc5,fnta,28 +Cc1ccccc1c4cc(C(O)(C#Cc2ccc(C#N)cc2)c3cncn3C)ccc4C#N,fnta,28 +Clc5ccc4C(=C2CCN(C(\NC#N)=N/c1ccncc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CSCC[C@H](NC(=O)CN2C(=O)[C@H](N(C)C(=O)[C@@H](N)CS)N=C(c1ccccc1)c3ccccc23)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)c2ccc(CNCc1c[nH]cn1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C#CC3(O)CCCCC3)c4ccc(C#N)cc4,fnta,28 +CSCC[C@@H](NC(=O)[C@H]2Cc1ccccc1N2C(=O)[C@H](NC(=O)[C@H](N)CS)C(C)C)C(O)=O,fnta,28 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4ccccc4,fnta,28 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4ccccn4,fnta,28 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3cccnc3)Cc5cc(C#N)ccc45,fnta,28 +O=S(=O)(N1CCCc2ccccc12)c5cccc(N(Cc3c[nH]cn3)Cc4c[nH]cn4)c5,fnta,28 +Cc4nnc(CN(Cc1ccc(F)cc1F)C(=O)c3ccc2ccccc2n3)n4Cc5ccc(C#N)cc5,fnta,28 +CN7CCN(C(=O)c4cn(Cc1cncn1Cc3ccc2OCOc2c3)cc4c5cccc6ccccc56)CC7,fnta,28 +O=C(N1CCOCC1)c5cn(Cc2cncn2Cc4ccc3OCOc3c4)cc5c6cccc7ccccc67,fnta,28 +COc1ccccc1CC(=O)N2C[C@@H]3[C@](C(O)=O)(C2)[C@@H]5CC[C@@]3(c4ccccc4)c6ccccc56,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cnccc1C(=O)c2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,28 +CN(Cc1ccc(C#N)cc1)[C@H](Cc2cncn2C)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,28 +N#Cc5ccc(COCc1cncn1Cc2ccc(C#N)cc2c3cccc4ccccc34)cc5,fnta,28 +CC(=O)O[C@H]2CC(\C)=C\CCC(\C)=C\CC[C@@]1(C)O[C@@H]1[C@H]3OC(=O)C(=C)[C@H]23,fnta,28 +CSCC[C@H](NC(=O)c3cc(Cc1ccccc1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)\C=C/[C@@H](/C=C/[C@@H](N)CS)C(C)C)C(O)=O,fnta,28 +Cn1cncc1C(OCc3c(c2cccc(Cl)c2)cc(C#N)c(=O)n3C)c5ccc(C#N)c(c4cccc(Cl)c4)c5,fnta,28 +Clc5ccc4C(C2CCN(C(=O)Cc1ccncc1)CC2)c3ncccc3CCc4c5,fnta,28 +Cn1cncc1C(O)(C#Cc2ccc(C#N)cc2)c5ccc(C#N)c(c3cccc4cccnc34)c5,fnta,28 +COc3cccc(Oc2cc(Cn1ccnc1)ccc2C#N)c3OC,fnta,28 +O=C(Cc2c(c1ccccc1)[nH]c3ccccc23)N(Cc4ccncc4)C5CC5,fnta,28 +Clc3ccc(Sc2cc(Cn1ccnc1)ccc2C#N)c(Cl)c3,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)Cc1ccncc1)CC2)c3ncccc3CSc4c5,fnta,28 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC4N(Cc1cncn1Cc2ccc(C#N)cc2)C(=O)N(Cc3ccccc3)C4=O,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2OCCCc3ccccc3,fnta,28 +CC(C)C[C@H](NC(=O)c2ccc(NCc1ncc[nH]1)cc2c3cccc4ccccc34)C(O)=O,fnta,28 +O=C3[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)CCN3CCc4ccccc4,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Nc1cccn(=O)c1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CC(C)N(Cc1ccnn1C)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,28 +CSCC[C@@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@H](NC[C@H](N)CS)C(C)C)C(O)=O,fnta,28 +Cn1cncc1CN(CC(=O)N4CCC(C#N)=C(c2cccc3ccccc23)C4)Cc5ccccc5,fnta,28 +CN5CCC(OC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)CC5,fnta,28 +O=C(N3CCN(CCc1c[nH]cn1)c2ccccc2C3)c4cccc5ccccc45,fnta,28 +C/C(CC/C=C(\C)COC(=O)c2cccc(C(=O)c1ccccc1)c2)=C\COP(O)(=O)OP(O)(O)=O,fnta,28 +c1c2c(c(c(c1O)O)N(=O)=O)sc(c2Cl)C(=O)O,comt,29 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+Fc4ccc(Nc2ncnc3cnc(NC(=O)/C=C/C(=O)NCCCN1CCOCC1)cc23)cc4Cl,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCCN1CCOCC1)cc23)c4,egfr,51 +Fc3ccc(Nc1ncnc2ccc(NC(=O)C=C)nc12)cc3Cl,egfr,51 +Fc3ccc(Cc1ncnc2ccc(NC(=O)C=C)nc12)cc3Cl,egfr,51 +CNc3ncc2ncnc(Nc1cccc(Br)c1)c2n3,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCCN1CCOCC1)nc23)c4,egfr,51 +Brc4cccc(Nc2ncnc3cnc(CC(=O)\C=C\C(=O)NCCCN1CCOCC1)cc23)c4,egfr,51 +Brc5cccc(Nc3ncnc4ccc(NC(=O)Cn2sc1ccccc1c2=O)cc34)c5,egfr,51 +Brc4cccc(Nc2ncnc3cc(NCCc1c[nH]cn1)ncc23)c4,egfr,51 +CS(=O)(=O)CCNCc5ccc(c4ccc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3c4)o5,egfr,51 +CN(C)c5cc4c(Nc3ccc2n(Cc1ccccc1)ncc2c3)ncnc4cn5,egfr,51 +Oc4cccc(Nc2[nH]nc3ncnc(Nc1cccc(Cl)c1)c23)c4,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCCCN1CCOCC1)cc23)c4,egfr,51 +OCc5ccc(c4cc3ncnc(Nc2ccc1[nH]ccc1c2)c3s4)cc5,egfr,51 +N(c2ccc1[nH]ccc1c2)c4ncnc5cc(c3cccs3)sc45,egfr,51 +C(CN(c4cc3ncnc(Nc2ccc1[nH]ccc1c2)c3s4)n5cccc5)Nc6ccccc6,egfr,51 +NC(=O)C6CCN(Cc5ccc(c4cc3nccc(Nc2ccc1[nH]ccc1c2)c3s4)cc5)CC6,egfr,51 +OC5CCN(CCOc3n[nH]c4ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c34)CC5,egfr,51 +Clc4cc(Nc2ncnc3[nH]nc(OCCN1CCOCC1)c23)ccc4OCc5ccccn5,egfr,51 +Clc4cc(Nc2ncnc3[nH]nc(OCCN1CCCCCO1)c23)ccc4OCc5ccccn5,egfr,51 +COc3cc2ncnc(Nc1cc(Cl)ccc1F)c2cc3OC4CCN(S(C)(=O)=O)CC4,egfr,51 +Brc3cccc(Nc1ncnc2cc(NC(=O)C=C)[nH]c12)c3,egfr,51 +COc4ccc3[nH]c2ncnc(Nc1cccc(Br)c1)c2c3c4,egfr,51 +Brc4cccc(Nc2ncnc3ccc1cc[nH]c1c23)c4,egfr,51 +Brc5cccc(Nc3ncnc4ccc(NC(=O)[C@@H]1O[C@H]1CN2CCCCC2)cc34)c5,egfr,51 +Fc4ccc(Nc2ncnc3cnc(NC(=O)C#CCCN1CCOCC1)cc23)cc4Cl,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCc1cccnc1)cc23)c4,egfr,51 +Cc4cccc(Cc2ncnc3cc(OCCCN1CCOCC1)c(NC(=O)C=C)cc23)c4,egfr,51 +Fc4ccc(Cc2ncnc3cc(OCCCN1CCOCC1)c(NC(=O)C=C)nc23)cc4Cl,egfr,51 +COC[C@H]4Oc3cc2ncnc(Nc1cccc(I)c1)c2cc3O[C@@H]4COC,egfr,51 +CN4CCN(CCCOc3cc2ncnc(Nc1cccc(Br)c1)c2cc3NC(=O)C=C)CC4,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCCCn1ccnc1)cc23)c4,egfr,51 +Fc4ccc(Nc2ncnc3ccc(NC(=O)C#CCCN1CCOCC1)cc23)cc4Cl,egfr,51 +CC4CCN(CCCOc3cc2ncnc(Cc1cccc(Br)c1)c2cc3NC(=O)C=C)CC4,egfr,51 +Cc2cc(C(=O)N1CCOCC1)[nH]c2\C=c6/c(=O)[nH]c7ncnc(Nc5ccc4n(Cc3ccccc3)ncc4c5)c67,egfr,51 +Brc4cccc(Nc2ncnc3cc(NCCCN1CCOCC1)ncc23)c4,egfr,51 +CN(C)C/C=C/C(=O)Nc3cc2c(Nc1cccc(Br)c1)c(C#N)cnc2cn3,egfr,51 +Nc4ccc(c2[nH]nc3ncnc(Nc1cccc(Cl)c1)c23)cc4,egfr,51 +C[C@H](CN(C)C(=O)CO)Oc3cccc4ncnc(Nc2ccc(OCc1ccccn1)c(Cl)c2)c34,egfr,51 +COc5cc4c(Nc3ccc(c2nc1ccccc1s2)c(OC)c3)ncnc4cc5OCCCN6CCN(C)CC6,egfr,51 +CCOc4cc3ncnc(Nc2cccc(c1nccs1)c2)c3cc4OCC,egfr,51 +COc3cc2ncnc(Nc1cccc(Cl)c1F)c2cc3OCC4CCN(C)CC4,egfr,51 +Brc4cccc(Nc2ncnc3cnc(NCCCn1ccnc1)nc23)c4,egfr,51 +COc4ccc(CNc3cc2c(Nc1cccc(Br)c1)ncnc2cn3)cc4,egfr,51 +Brc4cccc(Nc2ncnc3cnc(C(CCCN1CCOCC1)C(=O)C=C)cc23)c4,egfr,51 +Fc4ccc(Nc2ncnc3cc(CCCCN1CCOCC1)c(NC(=O)C=C)nc23)cc4Cl,egfr,51 +CN5CCN(C(=O)c4cc(C)c(\C=c2/c(=O)[nH]c3ncnc(Nc1ccc(F)c(Cl)c1)c23)[nH]4)CC5,egfr,51 +Clc4cccc(Nc2[nH]cnc3nnc(NCc1ccccc1)c23)c4,egfr,51 +Cn3c1ccccc1c4ncnc(Nc2cccc(Br)c2)c34,egfr,51 +Brc4cccc(Nc2ncnc3cc(OCCCn1ccnc1)c(NC(=O)C=C)cc23)c4,egfr,51 +C6CN(CCNCc5ccc(c4cc3nccc(Nc2ccc1[nH]ccc1c2)c3s4)cc5)CCN6,egfr,51 +CN4CCC(Nc3ncc2ncnc(Nc1ccc(F)c(Cl)c1)c2n3)CC4,egfr,51 +CCOc4cc3ncnc(Nc2cccc(c1ccco1)c2)c3cc4OCC,egfr,51 +CC(C)c4c(c1nnc(C)o1)cn5ncnc(Nc3cnc2[nH]ccc2c3)c45,egfr,51 +COc4cc3c(N[C@@H]1C[C@H]1c2ccccc2)c(C#N)cnc3cc4OCCCN5CCN(C)CC5,egfr,51 +Brc4cccc(Cc2ncnc3cc(OCCCn1ccnc1)c(NC(=O)C=C)cc23)c4,egfr,51 +Nc2[nH]cnc3nnc(Nc1cccc(Cl)c1)c23,egfr,51 +CNC3=CC2N=CN(C)C(=N/c1cccc(Br)c1)\C2C=N3,egfr,51 +Fc4ccc(Nc2ncnc3cnc(NC(=O)C#CCN1CCOCC1)cc23)cc4Cl,egfr,51 +Brc4cccc(Nc2ncnc3ccc(C(CCCN1CCOCC1)C(=O)C=C)cc23)c4,egfr,51 +C=CC(=O)Nc4ccc3ncnc(Nc2ccc(OCc1ccccc1)cc2)c3c4,egfr,51 +COc4cc3c(N[C@@H]1C[C@H]1c2ccccc2)c(C#N)cnc3cc4OCCCc5cccnc5,egfr,51 +C=CC(=O)NC3=CC=C4N=CN=C(Nc2ccc(OCc1ccccc1)cc2)C34,egfr,51 +Brc5cccc(Nc3ncnc4cc2n(CCN1CCOCC1)ccc2cc34)c5,egfr,51 +COc4cc(OC1CCOC1)c3c(Nc2ccc(F)c(Cl)c2)ncnc3c4,egfr,51 +Brc5cccc(Nc3ncnc4cc2n(CCC(=O)N1CCOCC1)ncc2cc34)c5,egfr,51 +Brc5cccc(Nc3ncnc4cc2N(CCC(=O)N1CCOCC1)Cc2cc34)c5,egfr,51 +COc3cc2ncnc(NCc1ccccc1)c2cc3OC,egfr,51 +Brc4cccc(Nc2ncnc3ccc(N(CCCN1CCOCC1)C(=O)C=C)cc23)c4,egfr,51 +Fc5ccc(Nc3ncnc4nc(Nc2ccc(CN1CCCC1)cc2)sc34)cc5Cl,egfr,51 +CS(=O)(=O)CCNCc5cc(c4cc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3s4)co5,egfr,51 +COc3cc2ncnc(\C=C\CCc1ccccc1)c2cc3OC,egfr,51 +Brc4cccc(Nc2ncnc3cc1[nH]nnc1cc23)c4,egfr,51 +COc4cc3ncnc(Nc1nccc2ccccc12)c3cc4OC,egfr,51 +CCOc4cc3ncnc(Nc2cc(=O)c(OCc1cccc(F)c1)cc2=O)c3cc4NC(=O)\C=C\CN(C)C,egfr,51 +Cc2cc(C(=O)N1CCOCC1)[nH]c2\C=c6/c(=O)[nH]c7ncnc(Nc5ccc4n(Cc3ccccc3)ccc4c5)c67,egfr,51 +Brc5cccc(Nc3ncnc4cc2[nH]cc(CC(=O)N1CCOCC1)c2cc34)c5,egfr,51 +Fc4ccc(Nc2ncnc3nn1ccccc1c23)cc4Cl,egfr,51 +Brc5cccc(Nc3ncnc4cc2[nH]cc(CN1CCOCC1)c2cc34)c5,egfr,51 +COc4cc3ncc(C#N)c(Nc2ccc(NCNc1ccccc1)c(Cl)c2)c3cc4NC(=O)\C=C\CN(C)C,egfr,51 +COc4cc3c(N2CCN(C(=O)Nc1ccc(OC(C)C)cc1)CC2)ncnc3cc4OCCCN5CCCCC5,egfr,51 +CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,egfr,51 +COc5cc(Nc3c(C#N)cnc4cc(c2coc(CN1CCN(C)CC1)c2)c(OC)cc34)c(Cl)cc5Cl,egfr,51 +Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNC(=O)CC1)c23)ccc45)c6,egfr,51 +CN5CCN(CCNC(=O)c4[nH]c3cnnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3c4C)CC5,egfr,51 +C[C@H](Nc4cc(c2sc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,egfr,51 +COc3cc2c(Nc1ccc(Cl)cc1F)ncnc2cc3OCCN4CCOCC4,egfr,51 +Nc3ncnc4n(C1CCC1)cc(c2cccc(O)c2)c34,egfr,51 +C1CCc3c(C1)[nH]c4ncnc(Nc2ccccc2)c34,egfr,51 +COc5cc4ncc(C#N)c(Nc3ccc2n(Cc1ccccc1)ncc2c3)c4cc5NC(=O)\C=C\CN(C)C,egfr,51 +COc3cc(\C=C(/C#N)C(N)=O)cc(CSc2nc1ccccc1s2)c3O,egfr,51 +Oc2ccc(\C=C(/C#N)C(=O)c1ccc(O)c(O)c1)cc2O,egfr,51 +CCN(CC)CCOc3ccc(Nc2cc(NC(=O)Nc1c(Cl)cccc1Cl)ncn2)cc3,egfr,51 +Oc2ccc(\C=C(/C#N)C(=O)NCCCNC(=O)C(=C/c1ccc(O)c(O)c1)/C#N)cc2O,egfr,51 +COc4cc3ncc(C#N)c(Nc2ccc(Sc1ncccn1)c(Cl)c2)c3cc4NC(=O)\C=C\CN(C)C,egfr,51 +Nc3ncnc4n(C(CO)Cc1ccccc1)cc(c2ccccc2)c34,egfr,51 +CCn3c(=O)c(c1c(Cl)cccc1Cl)cc4cnc(Nc2ccncc2)nc34,egfr,51 +Oc3cc2cc(c1cccnc1)cnc2cc3O,egfr,51 +COc5cc4CNc3c(Nc2ccc1ccccc1c2)ncnc3Oc4cc5OC,egfr,51 +NC6CCN(Cc4ccn5ncnc(Nc3ccc2n(Cc1ccncc1)ncc2c3)c45)CC6,egfr,51 +COc4cc3ncnc(Nc2ccc1CCCc1c2)c3cc4OC,egfr,51 +C(Nc1ncnc2cccnc12)c3ccccc3,egfr,51 +CN(CCCOc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)CCC(O)=O,lkha4,52 +CN(CCCOc2ccc(Cc1ccccc1)cc2)CCC(=O)NS(=O)(=O)c3ccccc3,lkha4,52 +OC(=O)c6ccc(CCN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)C5)cc6,lkha4,52 +C4CC[C@@H](COc3ccc(Oc2ccc(c1ccsc1)cc2)cc3)NC4,lkha4,52 +C3CN(c2ccc(Oc1ccccc1)cc2)CCN3,lkha4,52 +N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc2ccc(OCc1ccccc1)cc2,lkha4,52 +CN(CCCOc2ccc(Cc1ccsc1)cc2)CCC(O)=O,lkha4,52 +C[C@H](N(C)C(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O,lkha4,52 +CN(CCCN(C)Cc1ccc(C(O)=O)cc1)CC(=O)Nc3ccc(Cc2ccccc2)cc3,lkha4,52 +CN(CCCN(C)CC(=O)Nc2ccc(Oc1ccccc1)cc2)CCc3ccc(C(O)=O)cc3,lkha4,52 +OC(=O)c5ccc(CCN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,lkha4,52 +CN(CCCNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)Cc4ccc(C(O)=O)cc4,lkha4,52 +CN(CCCN(C)Cc2ccc(c1nnn[nH]1)cc2)CC(=O)Nc4ccc(Oc3ccccc3)cc4,lkha4,52 +C4CCCN(CCOc3ccc(Oc2nc1ccccc1o2)cc3)CC4,lkha4,52 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+Oc5ccc4c(Oc2ccc(OCCN1CCCCC1)cc2)c(C3=CCS(=O)(=O)CC3)ccc4c5,esr2,60 +C[C@@H](COc4ccc(Cn2c(c1ccc(O)cc1)c(C)c3cc(O)ccc23)cc4)N5CCCC5,esr2,60 +CCC2Oc1c(C)c(O)ccc1c3c(C)cc(O)c(C)c23,esr2,60 +Oc4ccc3C1=C(Br)C(=O)CCC1(c2ccccc2)Cc3c4,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCC4CC3CC3C4)cc5)cc6,esr2,60 +C[C@@H](COc4ccc(C(=O)c2c(c1ccc(O)cc1)sc3cc(O)ccc23)cc4)N5CCCC5,esr2,60 +CCC2Cc1cc(O)ccc1C4=C2c3ccc(O)cc3CC4CC,esr2,60 +CC(C)c2sc1cc(O)ccc1c2C(=O)c4ccc(OCCN3CCCCC3)cc4,esr2,60 +Oc4ccc3c(c2nc1ccc(O)cc1o2)cccc3c4,esr2,60 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCC5)cc6,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4CC3CCC3C4)cc5)cc6,esr2,60 +Oc4ccc(CCNc3nc(SCCOc1ccc(Cl)cc1)nc(N2CCNCC2)n3)cc4,esr2,60 +Oc4ccc(c3nc2cc(O)cc(c1cccs1)c2o3)cc4,esr2,60 +Oc5ccc4c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c3ccn(=O)cc3)sc4c5,esr2,60 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N3C[C@H]4C[C@@H]3CN4)n5,esr2,60 +Oc5ccc([C@H]2Sc1cc(O)ccc1S[C@H]2c4ccc(OCCN3CCCCC3)c(Br)c4)cc5,esr2,60 +Oc2ccc1C4=C(CCc1c2)c3ccc(O)cc3C4c6ccc(OCCN5CCCCC5)cc6,esr2,60 +Oc4ccc(c3nc2cc(O)cc(c1ccco1)c2o3)cc4,esr2,60 +CCCCC(\CC)=C(\c1ccc(O)cc1)c2ccc(OCCN(CC)CC)cc2,esr2,60 +CN5CCN(c4nc(NCCCc1ccccc1)nc(NC3CCc2cc(O)ccc2C3)n4)CC5,esr2,60 +CC(=C)c1ccc5c(c1)c(c3ccc(OCCN2CCCCC2)cc3)cc4cc(O)cc(C)c45,esr2,60 +CCc1ccc5c(c1)C(c3ccc(OCCN2CCCCC2)cc3)Cc4cc(O)cc(C)c45,esr2,60 +Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6cccc(OCCN5CCCCC5)c6,esr2,60 +Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(Cc4ccc3OCOc3c4)CCc5c6,esr2,60 +Oc4ccc(c3nc2cc(O)cc(c1ccccc1)c2o3)cc4,esr2,60 +Oc4ccc([C@@H]3CC(=O)c2c(O)cc(O)c(Cc1ccccc1)c2O3)cc4,esr2,60 +CC#C[C@@]3(O)CC[C@]2(CC=C)[C@H](CCc1cc(O)ccc12)C3,esr2,60 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2ccccc2)c3c45,esr2,60 +CCCN(Cc1ccccn1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,esr2,60 +Oc5ccc4N(C(=O)c2ccc(OCCN1CCCCC1)cc2)C(c3ccccc3)CCc4c5,esr2,60 +CC(=O)c3cccc2Oc1ccccc1S(=O)(=O)c23,aofb,61 +CC(=O)N2N=C(c1ccc(O)cc1)CC2c3ccc(C)cc3,aofb,61 +NCC=C,aofb,61 +Cc3cc2c(=O)c1ccc(OCCCC(F)(F)F)cc1c2nn3,aofb,61 +Cc3c(C)c2ccc(OCc1ccc(F)cc1)cc2oc3=O,aofb,61 +COc2ccc1c(C)c(C)c(=O)oc1c2,aofb,61 +C#CCNCc3cc2cc(OCc1ccccc1)ccc2[nH]3,aofb,61 +COc3cccc(c2cc1cc(C)ccc1oc2=O)c3,aofb,61 +CC(C)c3nnc(COc2ccc1c(C)c(C)c(=O)oc1c2)s3,aofb,61 +NC(=S)N2NC1=C(CCCC1)C2c3cccs3,aofb,61 +Cc2c(OCC(Br)=C)ccc3c1CCCc1c(=O)oc23,aofb,61 +CC(C)c3noc(COc2ccc1c(C)c(C)c(=O)oc1c2)n3,aofb,61 +O=c3oc(c2ccc(OCc1ccccc1)cc2)nn3CCC#N,aofb,61 +CS(=O)(=O)c3ccc(NC(=O)c2cc1ccccc1oc2=O)cc3,aofb,61 +Cc1c(OCC(Br)=C)ccc3c1oc(=O)c2ccccc23,aofb,61 +CN(CCCc1ccccc1)C(=O)c3cc2ccccc2n3C,aofb,61 +C2CN=C(\C=C\c1ccccc1)N2,aofb,61 +N#CCCn3nnc(c2ccc(OCc1ccccc1)cc2)n3,aofb,61 +CN(CC#C)Cc2cc1ccccc1n2C,aofb,61 +NC1CC1(F)c2ccccc2,aofb,61 +Oc3ccc2c(=O)cc(c1ccccc1)oc2c3,aofb,61 +Cc3cccc(COc2nc1n(C)c(=O)n(C)c(=O)c1n2C)c3,aofb,61 +Cc3ccc(C2=NN(C(N)=S)C(c1ccco1)C2)cc3,aofb,61 +COC[C@@H]2CN(c1ccc(OCC[C@H](O)C(F)(F)F)cc1)C(=O)O2,aofb,61 +O=c3[nH]c2ccc(/C=C/c1ccccc1)cc2c3=O,aofb,61 +Cn1cccc1C(=O)NCc2cccc(F)c2,aofb,61 +Oc3ccc2c(c1ccccc1)cc(=O)oc2c3,aofb,61 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,nram,62 +CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,nram,62 +CCCN(CCC)C(=O)[C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,nram,62 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,nram,62 +CCC(CC)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O,nram,62 +CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O,nram,62 +CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,nram,62 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,nram,62 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,nram,62 +CO[C@@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,nram,62 +CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,nram,62 +CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,nram,62 +CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(O)=O)C[C@H]1N=C(N)N,nram,62 +CCN(CC)C(=O)[C@@H]1OC(C(O)=O)=C[C@H](NC(N)=N)[C@@H]1NC(C)=O,nram,62 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+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4Cl,mk01,64 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4,mk01,64 +Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4OC)OC,mk01,64 +COc1cc2c(cc1OCCCN3CCOCC3)ncc(c2Nc4ccc(cc4)Oc5ccccc5)C#N,mk01,64 +CNC(=O)Nc1ccc(cn1)CNc2c(cnn2C)C(=O)Nc3ccc4c(c3)OC(C(O4)(F)F)(F)F,mk01,64 +c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,mk01,64 +C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,mk01,64 +C[C@@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,mk01,64 +CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,rock1,65 +CCn5c(c1nonc1N)nc6cnc(Oc4cccc(NC(=O)c3ccc(OCCN2CCOCC2)cc3)c4)cc56,rock1,65 +NC[C@H](Cc1cccc(F)c1)NC(=O)c4cc(Br)c(c2ccnc3[nH]ccc23)s4,rock1,65 +C5CN(c4nc(NC2Cc1ccccc1C2)cc(Nc3ccncc3)n4)CCN5,rock1,65 +CCn4c(c1nonc1N)nc5cnc(Oc3cccc(NC(=O)c2ccc(N(C)C)cc2)c3)cc45,rock1,65 +COc5cc(C4=NC(c1ccc(Cl)cc1F)C(C(=O)Nc3ccc2[nH]ncc2c3)=C(C)N4)ccn5,rock1,65 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+CCC4(c1cccc(OC)c1)Oc2ccccc2n3cccc3C4=O,hivrt,72 +CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34,hivrt,72 +CCn2c1ncccc1c(=O)[nH]c3c(C)cc(N(C)CCO)nc23,hivrt,72 +Clc4ccc3NC(=O)NC(C#Cc1ccccc1C#N)(C2CC2)c3c4,hivrt,72 +Clc4ccc3NC(=O)NC(C#Cc1nccs1)(C2CC2)c3c4,hivrt,72 +CCc3cc(SCc2nc1c(Cl)ccc(Cl)c1o2)c(O)nc3C,hivrt,72 +Oc1ncccc1C(OCc2ccccc2)(C#CC3CC3)C(F)(F)F,hivrt,72 +CCn4c1ncccc1c(=O)n(C)c5ccc(c2c[nH]c3ccccc23)nc45,hivrt,72 +Cc5cc(SCc4cnc3n(C1CC1)c2nc(Cl)cc(C)c2[nH]c(=O)c3c4)cc(C)n5,hivrt,72 +CCn4c1ncccc1n(C)c(=O)c5cc(CCOc3ccc2cc(C(O)=O)ccc2c3)cnc45,hivrt,72 +Brc2ccc(NC(=S)NCCc1ccccn1)nc2,hivrt,72 +CCc1c(C)nc(O)c(N)c1Sc2cc(C)cc(C)c2,hivrt,72 +Nc2ncnc3n(C1COC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C1)cnc23,hivrt,72 +Cc4cc(C)cc([C@]13SCCN1C(=O)c2ccccc23)c4,hivrt,72 +CCn3c1ncccc1c(=O)[nH]c4c(C)cc(N2CCSCC2)nc34,hivrt,72 +COc2ccc1N=C(S)C(CSC)N(C(=O)OC(C)C)c1c2,hivrt,72 +CCc3cc(C(OCC1CC1)(C#CC2CC2)C(F)(F)F)c(O)nc3C,hivrt,72 +CCn4c3nc(c1c[nH]c2ncccc12)ccc3n(C)c(=O)c5cccnc45,hivrt,72 +C[C@]4(Cl)CC1=C(CCC(=O)C1)[C@H]3CC[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]34,hivrt,72 +CCn3c1ncccc1c(=O)n(C)c4ccc(c2ncco2)nc34,hivrt,72 +Brc4ccc(NC(=S)NCCn2c(=O)c1nccn1c3ccccc23)nc4,hivrt,72 +Nc2nc(=O)n([C@@H]1CC[C@H](CO)S1)cc2F,hivrt,72 +Clc4ccc3NC(=O)NC(C#Cc1cnccn1)(C2CC2)c3c4,hivrt,72 +CCc3c(Sc1ccccc1)n(CCCc2ccccc2)c(=O)[nH]c3=O,hivrt,72 +CCn3c1ncccc1c(=O)n(C)c4ccc(n2cccn2)nc34,hivrt,72 +CCn4c3ncc(COc1cccc2[nH]ccc12)cc3c(=O)n(C)c5ccc(Cl)nc45,hivrt,72 +CCc3cc(NCc2nc1ccccc1s2)c(O)nc3C,hivrt,72 +Cc2nc(CCCCCCC(O)c1ccccc1)n3nc(Cl)ccc23,hivrt,72 +Brc2ccc(NC(=S)NCCC1=CCCCC1)nc2,hivrt,72 +CCCn2c(=O)c1ccccc1sc3ccccc23,hivrt,72 +CC(C)C#CC2(C(F)(F)F)OCC(=O)Nc1ccc(Cl)cc12,hivrt,72 +CCc3c(Sc1ccccc1)n(COCC2CCCCC2)c(=O)[nH]c3=O,hivrt,72 +CCC5(c2ccc1ccccc1c2)Oc3ccccc3n4cccc4C5=O,hivrt,72 +CCOC(=O)C2=C(O)C(=O)N(Cc1ccccc1)C2,aldr,73 +OC(=O)Cc3nn(Cc2nc1cccc(Cl)c1s2)c(=O)c4ccccc34,aldr,73 +COc2ccc1c(C(=S)N(C)CC(O)=O)cccc1c2C(F)(F)F,aldr,73 +OC(=O)Cc3nn(Cc2nc1cc(C(F)(F)F)ccc1s2)c(=O)c4ncccc34,aldr,73 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+OC(=O)CN(Cc1ccccc1)C(=O)CCc3nc2c(F)c(F)cc(F)c2s3,aldr,73 +CC(=C/c1ccccc1)\C=c2\sc(=S)n(CC(O)=O)c2=O,aldr,73 +OC(=O)Cc3nn(Cc2nc1cccnc1s2)c(=O)c4ccccc34,aldr,73 +OCC(O)C=O,aldr,73 +OC(=O)COc1cc(F)ccc1C(=O)NCc3nc2c(F)c(F)cc(F)c2s3,aldr,73 +Cc3c(CC(O)=O)c2cc(OC(=O)CCC(=O)OCc1ccccc1)ccc2n3C(=O)c4ccc(Cl)cc4,aldr,73 +OC(=O)CN(C(=O)c2ccc(NC(=O)c1ccccc1)cc2)c3ccccc3,aldr,73 +O=C1CC4(C(=O)N1)C(=O)N(CCc2ccccc2)C(=O)c3cccn34,aldr,73 +OC(=O)Cn1c(=O)c3cccc2cc(N=C=S)cc(c1=O)c23,aldr,73 +OC(=O)Cc3ccc2C(=O)c1ccccc1COc2c3,aldr,73 +CCOC(=O)C2=C(O)C(=O)N(Cc1cccs1)C2,aldr,73 +OC(=O)Cn4c(=O)s\c(=C/c3cccc(c2cc(=O)c1ccccc1o2)c3)c4=O,aldr,73 +CN3C(=O)Nc2cc(N1CCOCC1)c(N(=O)=O)cc2C34NC(=O)NC4=O,aldr,73 +Oc3ccc(S(=O)(=O)c2nc1ccccc1s2)nn3,aldr,73 +Cc2c(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cnc3nc(N)nc(N)c23,dyr,74 +Nc3nc(O)c2nc(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)ccc2n3,dyr,74 +Nc4nc(N)c3cc(CNc2ccc(C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O)cc2)ccc3n4,dyr,74 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+CC(Cc2cnc1nc(N)nc(N)c1c2)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,dyr,74 +COc2cc(Cc1cnc(N)nc1N)cc(OCCCC(CCC(O)=O)C(O)=O)c2Br,dyr,74 +Nc4nc(N)c3c2CCC(c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)Cc2cnc3n4,dyr,74 +COc3ccc(OC)c(Cc2cnc1nc(N)nc(N)c1c2C)c3,dyr,74 +CC(C)Cn2ccc(C)c1C(=O)NC(N)N=c12,dyr,74 +Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2,dyr,74 +COc4cc(Cn1ccc3c1ccc2nc(N)nc(N)c23)cc(OC)c4OC,dyr,74 +C[C@](CCC(O)=O)(NC(=O)c3ccc(CCC2CNc1nc(N)nc(N)c1C2)cc3)C(O)=O,dyr,74 +COc3ccc(N(C)c2ccc1nc(N)nc(N)c1n2)cc3OC,dyr,74 +Nc3nc(N)c2c(CNc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)cccc2n3,dyr,74 +C[C@](CCC(O)=O)(NC(=O)c3ccc(CCC2CNc1nc(N)nc(N)c1C2)s3)C(O)=O,dyr,74 +Cc3c(CNc2ccc1ccccc1c2)cnc4nc(N)nc(N)c34,dyr,74 +Cc4c(CNc3ccc2c(Cc1ccccc12)c3)cnc5nc(N)nc(N)c45,dyr,74 +Cc3c(CNc1cccc2cnccc12)cnc4nc(N)nc(N)c34,dyr,74 +COc2cc(c1ccccc1)ccc2NCc4cnc3nc(N)nc(N)c3c4C,dyr,74 +Cc3c(CNc2ccc1ncccc1c2)cnc4nc(N)nc(N)c34,dyr,74 +Cc3c(CNc1cccc2ncccc12)cnc4nc(N)nc(N)c34,dyr,74 +Cc5c(CNc2ccc4c1ccccc1c3cccc2c34)cnc6nc(N)nc(N)c56,dyr,74 +CC1(C)N=C(N)N=C(N)N1c3ccc(CCCCc2ccc(S(F)(=O)=O)cc2Cl)c(Cl)c3,dyr,74 +Nc5nc(N)c4nc(Cn2c1ccccc1ccc3cc(OCCCC(O)=O)ccc23)cnc4n5,dyr,74 +Cc3c(CNc2cnc1ccccc1c2)cnc4nc(N)nc(N)c34,dyr,74 +COc2cc(CC1CN=C(N)N=C1N)cc(OC)c2OC,dyr,74 +NC3=NCC(Cc2ccc(c1ccccc1)cc2)C(N)=N3,dyr,74 +CC2=C(Sc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)C3C(N2)N=C(N)NC3=O,dyr,74 +COc4cc3CCN(Cc2cnc1nc(N)nc(N)c1c2C)Cc3cc4OC,dyr,74 +CCc3c(Sc1cccc2cccnc12)[nH]c4nc(N)nc(N)c34,dyr,74 +CC1(C)N=C(N)N=C(N)N1c3ccc(OCC(=O)N2CCOCC2)cc3,dyr,74 +Nc3nc(N)c2cc(/C=C/C(=O)Oc1ccccc1)ccc2n3,dyr,74 +Nc3nc(N)c2c1CCCCCCCCCCc1sc2n3,dyr,74 +Nc4nc(N)c3cc(NCc1cccc2ccccc12)cnc3n4,dyr,74 +Cc3c(CNC1CCCc2ccccc12)cnc4nc(N)nc(N)c34,dyr,74 +Cc4c(CNC2c1ccccc1c3ccccc23)cnc5nc(N)nc(N)c45,dyr,74 +COc2ccc(\C=C\COc1ccccc1C(O)=O)cc2Cc3cnc(N)nc3N,dyr,74 +Nc3nc(N)c2c1CCCCCCc1sc2n3,dyr,74 +COc4cc(N3Cc2cnc1nc(N)nc(N)c1c2C=C3)cc(OC)c4OC,dyr,74 +OC(=O)COc4c(Cl)c(c3cccc(NC2CCN(S(=O)(=O)Cc1ccccc1)CC2)c3)sc4C(O)=O,ptn1,75 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+CN(CCCCCCCCCCN(C)Cc1ccccn1)CC(=O)N4CCC[C@@H]3[C@@H]5Cc2[nH]c(=O)ccc2[C@@]34CC(C)=C5,aces,96 +COc5ccc4cc3c2cc1OCOc1cc2CC[n+]3cc4c5OCCCCOc6ccccc6,aces,96 +CCOC(=O)C3=C(C)Nc2nc1CCCCc1c(N)c2C3c4cccnc4,aces,96 +Clc6ccc5c(=N\CCCCCCCC/N=c2\n1CCCc1nc3cc(Cl)ccc23)\n4CCCc4nc5c6,aces,96 +Oc4c(CNCCCCCCCCCCNc2c1CCCCc1nc3ccccc23)ccc5cccnc45,aces,96 +Clc6ccc5C(NCCCCCCCC/N=c2\n1CCCc1nc3cc(Cl)ccc23)N4CCCC4=Nc5c6,aces,96 +COc4cc(C(=O)NCC(=O)NNc2c1CCCCc1nc3ccccc23)cc(OC)c4OC,aces,96 +COCC[N+]3(C)CCC(CCC(=O)c2cc1cc(OC)c(OC)cc1s2)CC3,aces,96 +COc4ccc5CN(CCCCOc2ccc(C(=O)N1CCCC1)cc2)CC[C@@]36C=C[C@H](O)C[C@@H]3Oc4c56,aces,96 +CNC(=O)Oc3cccc(CN(C)CCCOc2ccc(c1ccccc1)cc2)c3,aces,96 +CCSc2nc(c1ccc(Cl)cc1)nn2C(=O)N(C)C,aces,96 +C(CC2CCN(Cc1ccccc1)CC2)Nc4ccc(c3cccnc3)nn4,aces,96 +C/N=C1/CCc2c1n(C)c3ccc(OC(=O)N(C)C)c(Br)c23,aces,96 +COc4cc3CC(Oc2ccc(C(=O)CCCN1CCCC1)cc2)C(=O)c3cc4OC,aces,96 +C(CCC/N=c2\n1CCCCCCc1nc3ccccc23)CCC/N=c5/n4CCCCCCc4nc6ccccc56,aces,96 +O=C(CCC2CCN(Cc1ccccc1)CC2)c5ccc4N(Cc3ccccc3)CCc4c5,aces,96 +CCN1CC[C@]4(C)C1Cc3ccc(OC(=O)NCc2ccccc2)cc34,aces,96 +CCCCCCNC(=O)Oc3ccc2C1CC(CCN1C)c2c3,aces,96 +CCCc3c(OCCCCOc1cccc(CC(O)=O)c1)ccc4c(c2ccccc2)noc34,ppard,97 +OCCC#CCOc2cc(COc1ccc(C(F)(F)F)cc1)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,ppard,97 +OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc(c1ccc(C(F)(F)F)cn1)cc2)ccc34,ppard,97 +Cc3cc(SCc2sc(c1ccc(C(F)(F)F)c(F)c1)nc2C)ccc3OCC(O)=O,ppard,97 +CC(C)N(Cc1cccc2C=CC(C)(C)Oc12)C(=O)c4ccc(c3ccccc3)cc4,ppard,97 +CCc4cc(Oc3cc(F)cc([C@@H](C)NC(=O)c2c(C)c1cc(Cl)ccc1n2C)c3)ccc4CCC(O)=O,ppard,97 +CC(C)N(C)C(=O)c4ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c3ccc(OC(F)(F)F)cc3)cc4,ppard,97 +Cc5cc(OCc4nc(c2cnc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,ppard,97 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCc1s2)cc3)ccc45,ppard,97 +COc3cc(c2nc1OCCCc1s2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,ppard,97 +CCCCOc2ccc(c1cccc(C(O)=O)c1C)cc2CNC(=O)c3ccc(C(F)(F)F)cc3F,ppard,97 +CCCc1cc(C(F)(F)F)ccc1OCCCOc3ccc2[C@H](CC(O)=O)CCc2c3,ppard,97 +COc1cc(OCC(O)=O)c(C)cc1SCc3ccc(OCc2ccc(C(F)(F)F)cc2)cc3,ppard,97 +CCCc2cc(Oc1ccccc1)ccc2OCCCOc4ccc3[C@H](CC(O)=O)CCc3c4,ppard,97 +CCCc3cc(C2=NC1CCCCC1S2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,ppard,97 +CCCc3c(OCCCOc1ccc(CCC(O)=O)cc1)ccc4c(c2ccccc2)noc34,ppard,97 +CCc4ccc(c3ncc(CC)c(N(C)CCCOc2ccc1[C@H](CC(O)=O)CCc1c2)n3)cc4,ppard,97 +Cc3cc(SCc2cc(c1ccc(C(F)(F)F)cc1)sn2)ccc3OCC(O)=O,ppard,97 +Cc3cc(SCCc2nc(c1ccc(C(F)(F)F)cc1)ns2)ccc3OC(C)(C)C(O)=O,ppard,97 +Cc5cc(OCc4nc(c2ccc(N1CCOCC1)nc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,ppard,97 +CCCc3c(OCCCOc2ccc1[C@H](CC(O)=O)CCc1c2)ccc4c(C)noc34,ppard,97 +OC(=O)C[C@@H]4CCc5cc(OCCCOc3ccc(c2nc1CCCCc1s2)cc3)ccc45,ppard,97 +CCCc3cc(C2=NC1OCCCC1S2)ccc3OCCCOc5ccc4[C@H](CC(O)=O)CCc4c5,ppard,97 +Cc1nc(C(F)(F)F)sc1CSc3ccc2n(CC(O)=O)ccc2c3,ppard,97 +Cc3cc(SCc2oc(c1ccc(C(F)(F)F)cc1)nc2C)ccc3OCC(O)=O,ppard,97 +Cc3cc(OCc2nc(c1ccc(C(F)(F)F)cc1)ns2)ccc3OC(C)(C)C(O)=O,ppard,97 +Cc3cc(SCc2nc(c1ccc(OC(F)(F)F)cc1)ns2)ccc3OC(C)(C)C(O)=O,ppard,97 +Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,ppard,97 +CCOc4csc(c3ccc(OCCCOc2ccc1[C@H](CC(O)=O)CCc1c2)nc3)n4,ppard,97 +CCC(Oc4cccc(CN(CCCOc1ccc(O)cc1)c3nc2ccccc2o3)c4)C(O)=O,ppard,97 +Cc3cc(CN(CC(=O)Nc1ccc(Cl)cc1Cl)C2CCCCC2)ccc3OCC(O)=O,ppard,97 +Cc2cc(c1nc(C(F)(F)F)ns1)ccc2OCCCOc4ccc3[C@H](CC(O)=O)CCc3c4,ppard,97 +OC(=O)Cc3csc4cc(OCc2ccc(COc1ccc(C(F)(F)F)cc1)cc2)ccc34,ppard,97 +OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc(c1ccoc1)cc2)ccc34,ppard,97 +Cc4ccc(NC(=O)c3cccc(S(=O)(=O)n1ccc2cccc(C)c12)c3)c(C(O)=O)c4,ppard,97 +CCCc2c(OCCCSc1ccc(CC(O)=O)cc1Cl)ccc3c(CC)noc23,ppard,97 +CCCc2c(OCCCOc1ccc(CC(O)=O)cc1Cl)ccc3c(C(F)(F)F)noc23,ppard,97 +Cc3cc(CCc2sc(c1ccc(C(F)(F)F)cc1)nc2C)ccc3OCC(O)=O,ppard,97 +Cc3c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCC#C)ccc3OCC(O)=O,ppard,97 +Cc5cc(OCc4nc(c2ccc(OC1CCCC1)cc2)c(c3ccc(OC(F)(F)F)cc3)o4)ccc5OCC(O)=O,ppard,97 +CCCc3c(OCCOc2ccc1n(CC(O)=O)ccc1c2)ccc4c(C(F)(F)F)noc34,ppard,97 +OC(=O)COc4ccc(Sc3cc(C#CCN1CCOCC1)nc(C#Cc2ccc(C(F)(F)F)cc2)c3)c5CCCc45,ppard,97 +OC(=O)COc3ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c4OCCCc34,ppard,97 +Cc3cc(SCc1csnc1c2ccc(C(F)(F)F)cc2)ccc3OCC(O)=O,ppard,97 +CC(C)Cc2cc(Oc1ccccc1)ccc2OCCCOc4ccc(C3SC(=O)NC3=O)cc4,ppard,97 +CC(C)(Oc3ccc(CCCN(CCc1c(F)cccc1Cl)C(=O)Nc2cccc(Cl)c2Cl)cc3)C(O)=O,ppard,97 +CCC(Cc3ccc(OC)c(CNC(=O)c2ccc(c1ccccc1)cc2)c3)C(O)=O,ppard,97 +Cc3cc(OC/C=C\C(C#Cc1ccccn1)c2ccc(Br)cc2)ccc3OCC(O)=O,ppard,97 +CCCOC(Cc4ccc3n(Cc2nc(c1ccc(C(F)(F)F)cc1)oc2C)ccc3c4)C(O)=O,ppard,97 +Cc4cc(OC/C=C\C(C#Cc1ccccc1)c3cnc2ccccc2c3)ccc4OCC(O)=O,ppard,97 +CCCc4c(OCCCOc1cccc2n(CC(O)=O)ccc12)ccc5c(c3ccccc3)noc45,ppard,97 +CC(=O)Nc2cc(n1ccnn1)ccc2OCCCOc4ccc3[C@H](CC(O)=O)CCc3c4,ppard,97 +CCO[C@@H](Cc3ccc(OCC=C(c1ccc(Br)cc1)c2ccc(Br)cc2)cc3)C(O)=O,ppard,97 +CCCc3c(OCCCOc1cccc2n(CC(O)=O)ccc12)ccc4cc[nH]c34,ppard,97 +Nc2nc1c(CNC(CO)CO)c[nH]c1c(=O)[nH]2,pnph,98 +Nc3nc(O)c2[nH]cc(CN1CC(O)[C@@H](CO)C1)c2n3,pnph,98 +OC[C@H]3CN(Cc1c[nH]c2c(O)ncnc12)CC3O,pnph,98 +Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,pnph,98 +Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,pnph,98 +OC[C@H]3NC(c1n[nH]c2c(O)ncnc12)[C@@H](O)[C@H]3O,pnph,98 +OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,pnph,98 +NC(=O)c2[nH]nc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2N,pnph,98 +Nc3nc(O)c2N=C(Cc1ccsc1)Cc2n3,pnph,98 +NC3=NC(=O)C2NC=C(Cc1ccsc1)C2N3,pnph,98 +Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,pnph,98 +Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,pnph,98 +NC2Nc1c(O)nc(N)nc1N2Cc3cccs3,pnph,98 +OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,pnph,98 +OCC3(CO)CN(Cc1c[nH]c2c(=O)[nH]cnc12)C3,pnph,98 +Nc3nc(O)c2[nH]c(NCc1ccco1)nc2n3,pnph,98 +Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,pnph,98 +Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,pnph,98 +Oc2[nH]cnc3c(Cc1cccnc1)cnc23,pnph,98 +Nc2nc(O)c1nnn(COCCCCP(O)(O)=O)c1n2,pnph,98 +Nc3nc(O)c2[nH]cc(CC1CCCO1)c2n3,pnph,98 +Nc2nc(O)c1[nH]c(N)nc1n2,pnph,98 +O[C@H]3C(c1c[nH]c2c(O)ncnc12)O[C@H](CI)[C@H]3O,pnph,98 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(CCCN2CCCC2)cc3)nc45,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc1cnc2cccnn12)c3)cc4C(F)(F)F)CC5,abl1,99 +COc4cc(Nc2c(C#N)cnc3cc(\C=C\CCN1CCN(C)CC1)c(OC)cc23)c(Cl)cc4Cl,abl1,99 +COc5cc(Nc3c(C#N)cnc4cc(c2coc(CN1CCN(C)CC1)c2)c(OC)cc34)c(Cl)cc5Cl,abl1,99 +Cc1cccc(C)c1\C=C\n3cnc4c(Nc2ccc(P(C)(C)=O)cc2)nc(CCC#N)nc34,abl1,99 +CN5CCC(c4nc(Nc1ccc(P(C)(C)=O)cc1)c3ncn(/C=C/c2c(C)cccc2C)c3n4)CC5,abl1,99 +Cc2ccc1[nH]ncc1c2\C=C\n4cnc5c(Nc3ccc(P(C)(C)=O)cc3)ncnc45,abl1,99 +Cc1cccc(C)c1\C=C\n4cnc5c(Nc2ccc(P(C)(C)=O)cc2)nc(Oc3cccnc3)nc45,abl1,99 +Cc4nc(Nc2ncc(C(=O)Nc1c(C)cccc1Cl)s2)cc(N3CCN(CCO)CC3)n4,abl1,99 +COc4cc(Nc2c(C#N)cnc3cc(OCCCC1CCN(C)CC1)c(OC)cc23)c(Cl)cc4Cl,abl1,99 +Cc2ccc(NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)cc2Nc4nccc(c3cccnc3)n4,abl1,99 +CN5CCN(Cc4ccc(C(=O)Nc3ccc(C)c(Nc2nccc(c1cccnc1)n2)c3)cc4)CC5,abl1,99 +COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCN(C)CC1)cn2)sc34)c(Cl)cc5Cl,abl1,99 +Cn4c(=O)c(c1c(Cl)cccc1Cl)cc5cnc(Nc3ccc(OC2OC(CO)C(O)C(O)C2O)cc3)nc45,abl1,99 +Cc5cn(c4cc(NC(=O)c3ccc(C)c(\C=C\n1cnc2c(N)ncnc12)c3)cc(C(F)(F)F)c4)cn5,abl1,99 +Cc1cccc(C)c1\C=C\n4cnc5c(Nc2ccc(P(C)(C)=O)cc2)nc(n3ccnc3)nc45,abl1,99 +CSc4cccc(Nc3ncc2cc(c1c(Cl)cccc1Cl)c(=O)n(C)c2n3)c4,abl1,99 +CN5CCN(c4ccc(Nc3ncc(NC(=O)c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)cn3)cc4)CC5,abl1,99 +Cc4cc(c1c(Cl)cccc1Cl)cc5nnc(Nc3ccc(OCCN2(=O)CCCC2)cc3)nc45,abl1,99 +CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,abl1,99 +Cc3ccc(C(=O)Nc2cc(n1ccnc1)cc(C(F)(F)F)c2)cc3C#Cc4cnc5c(N)cccn45,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc1cnc2cnccn12)c3)cc4C(F)(F)F)CC5,abl1,99 +COc4cc(Nc2c(C#N)cnc3cc(OCCC1CCN(C)CC1)c(OC)cc23)c(Cl)cc4Cl,abl1,99 +COc4cc(Nc2c(C#N)cnc3cc(OCC1CCN(C)CC1)c(OC)cc23)c(Cl)cc4Cl,abl1,99 +Cc3cc(Nc2ncc(C(=O)Nc1c(C)cccc1Cl)s2)nc(C)n3,abl1,99 +Cc1cccc(C)c1\C=C\n4cnc5c(Nc2ccc(P(C)(C)=O)cc2)nc(N3CCOCC3)nc45,abl1,99 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(S(=O)(=O)C2CCNCC2)cc3)nc45,abl1,99 +CN5CCN(C(=O)c4ccc(Nc3ncc2cc(c1c(Cl)cccc1Cl)c(=O)n(C)c2n3)cc4)CC5,abl1,99 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(C(=O)N2CCS(=O)(=O)CC2)cc3)nc45,abl1,99 +Cc4cc(c1cc(O)ccc1Cl)cc5nnc(Nc3ccc(S(=O)(=O)N2CCNCC2)cc3)nc45,abl1,99 +COc4cc(Nc2c(C#N)cnc3cc(OCC1CCCN(C)C1)c(OC)cc23)c(Cl)cc4Cl,abl1,99 +CN4C(=O)N(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)Cc5cnc(Nc3ccccc3)nc45,abl1,99 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)c4cccnc4,abl1,99 +Cc3ccc(NC(=O)c2ccc1ccccc1c2)cc3Nc5nccc(c4cccnc4)n5,abl1,99 +Fc4ccc(Nc2ncnc3cc(OCCCN1CCOCC1)c(NC(=O)C=C)cc23)cc4Cl,abl1,99 +FC(F)(F)c3cc(NC(=O)Nc2ccc(OCCN1CCOCC1)cc2)ccc3Cl,abl1,99 +CN(C)c4nc(N1CCOCC1)c3cnn(CC(Cl)c2ccccc2)c3n4,abl1,99 +N#Cc4cnc3cc(c2ccc(CN1CCOCC1)cc2)ccc3c4N[C@@H]5C[C@H]5c6ccccc6,abl1,99 +NCCCn3ccc4c(c2ccnc(Nc1cccc(OC(F)(F)C(F)F)c1)n2)cccc34,abl1,99 +Ic3ccc(C(=O)Nc2nnc(CCc1ccccc1)s2)cc3,abl1,99 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)C4CCCCC4,abl1,99 +Cc1n[nH]c(C)c1CC(=O)NCc2ccc(Cl)cc2Cl,cp2c9,100 +CC(C)(C)Sc4c(CC(C)(C)C(O)=O)n(Cc1ccc(Cl)cc1)c5ccc(OCc3ccc2ccccc2n3)cc45,cp2c9,100 +C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc2ccc(Cl)cc2)c3cccc(C#N)c3,cp2c9,100 +CC(C)(C)Sc3c(CC(C)(C)C(O)=O)n(Cc1ccc(Cl)cc1)c4ccc(OCc2ccccn2)cc34,cp2c9,100 +O=C(Nc2ccc(c1ccncc1)cc2C3=CCCCC3)c4nc(C#N)c[nH]4,cp2c9,100 +CCCc2oc1ccccc1c(=O)c2C(=O)c3cc(I)c(O)c(I)c3,cp2c9,100 +Cc3c(C(=O)NN1CCCCC1)nn(c2ccc(Cl)cc2Cl)c3c4ccc(Cl)cc4,cp2c9,100 +CC(C)(C)Sc4c(CC(C)(C)C(O)=O)n(Cc2ccc(c1nccs1)cc2)c5ccc(OCc3ccccn3)cc45,cp2c9,100 +Cc5ccc(c4ccc(Cn2c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c3cc(OCc1ccccn1)ccc23)cc4)cn5,cp2c9,100 +Cc5cc(C)c4nc(c1ccncc1)cc(C(=O)Nc3ccc2ccccc2c3)c4c5,cp2c9,100 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,cp2c9,100 +CCc2oc1ccccc1c2C(=O)c3cc(Br)c(O)c(Br)c3,cp2c9,100 +CCc2oc1ccccc1c(=O)c2C(=O)c3cc(I)c(O)c(I)c3,cp2c9,100 +Cc3cn(Cc1ccc(Cl)cc1Cl)c4c(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)cc(F)cc34,cp2c9,100 +CC(C)(C)c5ccc(S(=O)(=O)N4CC(CCc1ccccc1)N(Cc2c[nH]cn2)c3ccccc3C4)cc5,cp2c9,100 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(N[C@H](CO)Cc2ccccc2)cc[nH]c3=O)nc45,cp2c9,100 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+Cn1cncc1C(N)(c2ccc(Cl)cc2)c4cc5OCCn6c(=O)cc(c3cccc(Cl)c3)c(c4)c56,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc4ccccc34)c5ccc(C#N)nc5,fnta,28 +CC(=O)NC5CCN(c4nc(COC(c2ccc(C#N)c(c1ccccc1C(F)(F)F)c2)c3cncn3C)ccc4C#N)C5,fnta,28 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c3ccc6c(c3)c(c4cccc(Cl)c4)cc5nnnn56,fnta,28 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c4cc5CCCn6c(=O)cc(c3cccc(Cl)c3)c(c4)c56,fnta,28 +Cn1cncc1C(OCc2cc(C#N)ncc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +O=C2Nc5cccc6ccc(Oc4cc(Cn1cncc1CN[C@@H]2Cc3cccnc3)ccc4C#N)cc56,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)nc2N3CCOCC3)c4ccc(C#N)cc4,fnta,28 +Oc4ccc([C@@H]2[C@@H](N(=O)=O)C(c1ccccc1Br)CCN2Cc3cccnc3)cc4O,fnta,28 +CCC(C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O,fnta,28 +O=C(Cc2c(c1ccccc1)[nH]c3ccccc23)N(Cc4cccnc4)C5CC5,fnta,28 +Cn4c(COC(c1ccc(C#N)cc1)c2cncs2)c(c3cc(Cl)cc(Cl)c3)cc(C#N)c4=O,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2)c5ccc(C#N)c(c3cccc4cccnc34)c5,fnta,28 +CSCC[C@H](NC(=O)[C@@H]2C[C@H](Oc1ccccc1)CN2C(=O)CCC[C@@H](N)CS)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)[C@@H]3C[C@H](Oc2cccc1CCCCc12)CN3C/C=C/[C@@H](N)CS)C(O)=O,fnta,28 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(C(NC=O)c2cncn2Cc3ccc(C#N)cc3)ccc45,fnta,28 +O=C2Cc1cncn1Cc6ccc(C#N)c(Oc5ccc4cccc(N3CCC(N2)C3=O)c4c5)c6,fnta,28 +CSCC[C@H](NC(=O)c2ccc(CCc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Fc5ccc(CN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3c4)c(F)c5,fnta,28 +Cn1cncc1CN4CC(N(CC2CCCCC2)S(=O)(=O)c3ccccc3)Cc5cc(C#N)ccc45,fnta,28 +O=C2NCCCNCc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc2c3c4)c5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(COCc2ccc(c1ccncc1)o2)cc3c4ccccc4C)C(O)=O,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cncs1)cc2c3ccccc3C)C(O)=O,fnta,28 +O=C2Cc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc(C(=O)NCCN2)c3c4)c5,fnta,28 +Clc6cccc(C2N5CCC(NCc1cncn1Cc4ccc(C#N)c(Oc3cccc2c3)c4)C5=O)c6,fnta,28 +CN5CCCC(NC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)C5,fnta,28 +CSCC[C@H](NC(=O)C4=C(c1ccccc1C)CN(C(=O)CN(Cc2ccccc2)Cc3cncs3)CC4)C(O)=O,fnta,28 +OC(=O)c4cccc(Oc3ccc(N(Cc1c[nH]cn1)Cc2c[nH]cn2)cc3)c4,fnta,28 +O=C3CN(Cc1ccccc1)Cc2cncn2Cc6ccc(C#N)c(Oc5ccc4cccc(N3)c4c5)c6,fnta,28 +CSCC[C@H](NC(=O)c4cccc(CN(Cc2ccc1ccccc1c2)Cc3c[nH]cn3)c4)C(O)=O,fnta,28 +Cc5c[nH]c6c(Cl)cc4CCc1cc(Br)cnc1[C@H](C3CCN(C(=O)Cc2ccn(=O)cc2)CC3)c4c56,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cn2)c4ccc(C#N)c(c3ccccc3C(F)(F)F)c4,fnta,28 +CSCC[C@H](NC(=O)c2ccc(C#Cc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1CN3CC(N(Cc2ccccc2)S(C)(=O)=O)Cc4cc(C#N)ccc34,fnta,28 +CC(C)N(Cc1cccnc1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,28 +Cn1cncc1CN4CC(N(Cc2ccccn2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C#Cc3ccccn3)c4ccc(C#N)cc4,fnta,28 +N#Cc5ccc(COCc1cncn1Cc2ccc(C#N)nc2)c(c4ccc3OCOc3c4)c5,fnta,28 +Clc5ccc4C(N2CCN(C(\NC#N)=N\Cc1ccncc1)CC2)c3ncccc3CSc4c5,fnta,28 +COC(=O)[C@H](CCSC)NC(=O)c2ccc(COCc1ccc(Br)o1)cc2c3ccccc3C,fnta,28 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c3ccc6c(c3)c(c4cccc(Cl)c4)nc5nncn56,fnta,28 +Clc5ccc(C(=O)N4CCN(c3ccc(NCc1cncn1Cc2ccc(C#N)cc2)cc3)CC4)s5,fnta,28 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3ccccc3)Cc5cc(C#N)ccc45,fnta,28 +Cn1cncc1CN(Cc2ccc(C#N)c(Br)c2)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,28 +C[C@H]2NC(=O)Cc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc(NC2=O)c3c4)c5,fnta,28 +CS(=O)(=O)N5CCC([C@@H]3c1ccc(Cl)cc1C=C(N2CCNCC2)c4cccnc34)CC5,fnta,28 +CS(=O)(=O)N4CCC([C@@H]2c1ncc(Br)cc1C=Cc3cc(Cl)cc(Br)c23)CC4,fnta,28 +O=C3Cc1cncn1Cc6ccc(C#N)c(Oc5ccc4cccc(NC(=O)[C@@H](Cc2ccccc2)N3)c4c5)c6,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C(=O)Nc3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +Cn1cncc1C(N)(c2ccc(Cl)cc2)c5ccc4nc(O)cc(c3cccc(Cl)c3)c4c5,fnta,28 +Cc4ncc(CN(Cc1ccc(C#N)cc1)c3ccc(S(=O)(=O)c2ccccc2)cc3)n4Cc5ccc(C#N)cc5,fnta,28 +COc5cc(C)cc4CCc1cc(Br)cnc1[C@H](C3CCN(C(=O)Cc2ccn(=O)cc2)CC3)c45,fnta,28 +Clc5cc(Cl)c4[C@@H](N2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +Clc4cccc(c1cc(Cl)ccc1OCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,28 +O=C3[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)CCN3c4cccnc4,fnta,28 +Clc4cccc(c1cc(C#N)ncc1COCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,28 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+Cc4cc(N(Cc1cnc(C)n1Cc2ccc(C#N)cc2)C(=O)C3CC3)ccc4S(=O)(=O)c5ccccc5,fnta,28 +Cn1cncc1CN[C@H](Cc2ccc(C#N)cc2)C(=O)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,28 +CSCC[C@H](NC(=O)[C@H]1O[C@@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc2ccccc2)C(O)=O,fnta,28 +O=C(N3Cc1ccccc1N(Cc2c[nH]cn2)CC3Cc4ccccc4)c5cccc6ccccc56,fnta,28 +CN5CCCC(OC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4)C5,fnta,28 +COC(=O)c5cccc(c3ccc(NCc1cncn1Cc2ccc(N(=O)=O)cc2)cc3c4ccccc4)c5,fnta,28 +O=C(N[C@H](Cc1cccc2ccccc12)C(=O)NCCc3c[nH]cn3)C5Cc4ccccc4C5,fnta,28 +CC(C)C(C(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl)N,comt,29 +c1ccc(cc1)C(=O)/C=C/c2cc(c(c(c2)O)O)N(=O)=O,comt,29 +c1ccc(cc1)COC(=O)c2c(c3cc(c(c(c3s2)N(=O)=O)O)O)Cl,comt,29 +CCCC(=O)OCOC(=O)c1c(c2cc(c(c(c2s1)N(=O)=O)O)O)Cl,comt,29 +C/C(=C\c1cc(c(c(c1)O)O)N(=O)=O)/C(=O)C,comt,29 +CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,comt,29 +CC(=O)c1cc(c(c(c1)O)O)N(=O)=O,comt,29 +c1c(cc(c(c1C#N)O)O)C(=O)NC23CC4CC(C2)CC(C4)C3,comt,29 +c1ccc(cc1)CCCC(=O)c2ccc(c(c2N(=O)=O)O)O,comt,29 +C1CCCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,cxcr4,30 +Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N,cxcr4,30 +c1ccnc(c1)CNCc2ccc(cc2)CN3CCCNCCNCCCNCC3,cxcr4,30 +C1CCC(CC1)N/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,cxcr4,30 +c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3CCCc4c3nccc4,cxcr4,30 +CN(C)CC(=O)NCc1c2ccccc2cnc1CN(C)[C@H]3CCCc4c3nccc4,cxcr4,30 +CN(Cc1nc2ccccc2n1CCCN)C3CCCc4c3nccc4,cxcr4,30 +c1ccc2c(c1)[nH]c(n2)CN(C/C=C/CN)C3CCCc4c3nccc4,cxcr4,30 +C1CCC(CC1)/N=C(/NC23CC4CC(C2)CC(C4)C3)\SCC5=CSC6=NCCN56,cxcr4,30 +Nc3nc(=O)c2cc(CN(CC#C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)ccc2[nH]3,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)NC(CCCCSc1nn[nH]n1)C(O)=O)c(F)c2)c(C)cc3n4,tysy,31 +CN(Cc1ccnc(C)c1)c2ccc3nc(N)c4ccc(C)c2c34,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)N[C@@H](C(O)=O)c1cccc(N(=O)=O)c1)c(F)c2)c(C)cc3n4,tysy,31 +O[C@H]2[C@H](F)[C@H](n1cc(F)c(=O)[nH]c1=O)O[C@@H]2COP(O)(O)=O,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)NC(CS(=O)c1c[nH]nn1)C(O)=O)c(F)c2)c(C)cc3n4,tysy,31 +Cc4nc(O)c3c(ccc2ccc(S(=O)(=O)Nc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)cc23)n4,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)N[C@@H](CCSc1nn[nH]n1)C(O)=O)c(F)c2)c(C)cc3n4,tysy,31 +Nc5nc4cc3CCCN(Cc2ccc(S(=O)(=O)c1ccc(O)cc1)cc2)c3cc4[nH]5,tysy,31 +CN(Cc1ccnnc1)c2ccc3nc(N)c4ccc(C)c2c34,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)NC(Cc1cccc(N(=O)=O)c1)C(O)=O)cc2)ccc3n4,tysy,31 +Cc2ccc1nc(N)nc(O)c1c2Sc3ccnnc3,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(S(=O)(=O)c1ccccc1)cc2)ccc3n4,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(C(=O)NC(CSc1c[nH]nn1)C(O)=O)c(F)c2)c(C)cc3n4,tysy,31 +Cc2[nH]c1nc(N)nc(O)c1c2Sc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc3,tysy,31 +CC2=C(Sc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1)C3C(N2)N=C(N)NC3=O,tysy,31 +OC(=O)CC[C@H](NC(=O)c3ccc(N(CC#C)Cc2ccc1nc(Cl)cc(Cl)c1c2)cc3F)C(O)=O,tysy,31 +Cc4nc(O)c3cc(CN(CC#C)c2ccc(S(=O)c1ccccc1)c(Cl)c2)ccc3n4,tysy,31 +Cc3nc2ccc(CN(CCF)c1cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)s1)cc2c(=O)[nH]3,tysy,31 +Oc4ccc(C1(O)OC(=O)c2cccc3c(N(=O)=O)ccc1c23)cc4Cl,tysy,31 +Cc3nc(N)nc4n(Cc1ccccc1)cc(CCc2ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)c34,tysy,31 +CC2=C(Sc1ccncc1)C3C(N2)N=C(N)NC3=O,tysy,31 +Oc5ccc(C2(c1ccc(O)c(Br)c1)OC(=O)c3cccc4cccc2c34)cc5,tysy,31 +Nc2nc1N=CCc1c(=O)[nH]2,tysy,31 +Cc4c(c2cn(C1CC(O)C(COP(O)(O)=O)O1)c(=O)[nH]c2=O)c(=O)c3ccccc3c4=O,tysy,31 +Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4ncccn4)c5,hivpr,32 +Cc4cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc1ccccc1c2)[C@H](O)C(=O)N3C[C@@H](Cl)C[C@H]3C(=O)NC(C)(C)C)c4,hivpr,32 +Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4ccccn4)c5,hivpr,32 +CCCC3(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c1cn(C)cn1)c2)C(C)(C)C)=C(O)O3,hivpr,32 +COc5cccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc1cccc(OC)c1)N(CC2CC2)C(=O)N3CC4CC4)c5,hivpr,32 +CC(C)C3(CCc1cccnc1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,32 +CC(C)C3(CCc1csc(N)n1)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C(O)O3,hivpr,32 +CC(C)C4(CCc2ccc1[nH]ccc1c2)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O4,hivpr,32 +COc2c(C(O)c1ccccc1)c(=O)oc3ccccc23,hivpr,32 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+CCn1c(C)c(C)nc1Sc4ccc(Nc2c(C#N)cnc3cc(NCCCN(C)C)c(OC)cc23)cc4Cl,igf1r,43 +Fc6ccc(C(=O)N5[C@H](c4nc(Nc2cc(C1CC1)[nH]n2)c3cccn3n4)CCC5=O)cn6,igf1r,43 +COc3cc2CCN(C(=O)CN1CCOCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,igf1r,43 +O=C(Nc1ccccc1)[C@@H]2CCCN2c6nc(Nc4cc(C3CC3)[nH]n4)c5cccn5n6,igf1r,43 +CNC5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5,igf1r,43 +NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,igf1r,43 +Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,igf1r,43 +Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,igf1r,43 +COCCN5CCC(c4cc(C)c3nc(c2c(NCCn1cc(Cl)cn1)cc[nH]c2=O)[nH]c3c4)CC5,igf1r,43 +CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,igf1r,43 +CN7CCN(C6CC(c4c(c1ncn2ccnc(N)c12)ccc5ccc(c3ccccc3)nc45)C6)CC7,igf1r,43 +Nc6nccn7cnc(c3ccc2ccc(c1ccccc1)nc2c3C5CC(N4CC4)C5)c67,igf1r,43 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,igf1r,43 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,igf1r,43 +COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3ccccc3n4cccn4)c5cc[nH]c5n6,igf1r,43 +Cc5cc(N2CCC(N1CCCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,igf1r,43 +O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,igf1r,43 +CN6CCN(C5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5)CC6,igf1r,43 +COc3cc2CCN(C(=O)Cn1ccnc1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,igf1r,43 +Fc6ccc(NC(=O)C5=C(c4nc(Nc2cc(C1CC1)[nH]n2)c3cccn3n4)CCC5)cn6,igf1r,43 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,igf1r,43 +CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,igf1r,43 +Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,igf1r,43 +Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,igf1r,43 +CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,igf1r,43 +Nc5nccn6c(C2CC(CN1CCOCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,igf1r,43 +CNC(=N)c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4,igf1r,43 +O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,igf1r,43 +CN(CC5CC(C3=NC(c2cccc(OCc1ccccc1)c2)C4N3C=CN=C4N)C5)N6CCNCC6,igf1r,43 +CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,igf1r,43 +Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCc2ccccn2)cc[nH]c3=O)nc45,igf1r,43 +O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,igf1r,43 +C[C@H](Oc4cc(n2cnc3ccc(OC[C@@H](O)CN1CCCC1)cc23)sc4C(N)=O)c5ccccc5Cl,plk1,44 +C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,plk1,44 +C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,plk1,44 +C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6C(F)(F)F,plk1,44 +COC[C@H]3OC(=O)c4coc5C(=O)C1=C([C@H](OC(C)=O)C[C@@]2(C)[C@H]1CCC2=O)[C@]3(C)c45,plk1,44 +C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,plk1,44 +C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,plk1,44 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+OC(=O)[C@H](Oc5ccc(c4ccc(c2c(Cc1ccc(O)cc1O)sc3ccccc23)cc4)cc5)c6ccccc6,ptn1,75 +Fc5ccc4CCN(c3cccc(c2ccc(CN1CC(=O)NS1(=O)=O)cc2)c3)c4c5,ptn1,75 +CC3(C)SCC(CCCCC(=O)Nc2ccc1C[C@H](C(O)=O)OCc1c2)S3,ptn1,75 +Cc4cc(C[C@H](NS(=O)(=O)c1ccccc1)c3nc2ccccc2[nH]3)ccc4N5CC(=O)NS5(=O)=O,ptn1,75 +OC(=O)COc2c(Br)c(c1ccc(NC(=O)CC(O)=O)cc1)sc2C(O)=O,ptn1,75 +OC(=O)c1ccccc1C(=O)Nc6cc(c5ccc(c3c(Cc2ccccc2)oc4ccccc34)cc5)ccc6O,ptn1,75 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(c3ccccc3)[nH]4)c5,ptn1,75 +OC(=O)[C@H]3Cc2cc(NC(=O)CCCC[C@@H]1CCSCS1)ccc2CO3,ptn1,75 +CCCCc2sc1ccccc1c2c5ccc(c4ccc(OC(Cc3ccccc3)C(O)=O)cc4)cc5,ptn1,75 +OC(=O)COc5ccc(c4ccc(c2c(Cc1ccccc1)oc3ccccc23)cc4)cc5C6CCCC6,ptn1,75 +CCCCCNC(=O)C(Cc2ccc(N(C(=O)C(O)=O)c1ccccc1C(O)=O)c(/C=C/C(N)=O)c2)NS(C)(=O)=O,ptn1,75 +Fc5cccc(S(=O)(=O)NC(Cc2ccc(C1CC(=O)NS1(=O)=O)cc2)c4ncc(CCc3ccccc3)[nH]4)c5,ptn1,75 +CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc3ccc([C@@H]2CC(=O)NS2(=O)=O)cc3)C(N)=O,ptn1,75 +OC(=O)COc3c(Br)c(c2ccc(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)cc2)sc3C(O)=O,ptn1,75 +OC(=O)COc3c(Br)c(c2cccc(NCC1CCCCC1)c2)sc3C(O)=O,ptn1,75 +OC(=O)[C@H]3Cc2cc(NC(=O)CCCCc1cccs1)ccc2CO3,ptn1,75 +OC(=O)COc3c(Br)c(c2cccc(NCc1ccccc1)c2)sc3C(O)=O,ptn1,75 +OC(=O)[C@H]5Cc4ccc(NC(=O)CCCC[C@@H]3CCSC(c1ccccc1)(c2ccccc2)S3)cc4CO5,ptn1,75 +OC(=O)[C@H]3Cc2cc(NC(=O)CCCc1cccs1)ccc2CO3,ptn1,75 +CCCCCCCCCCCCCCCc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc(O)c2C(O)=O,ptn1,75 +OC(=O)COc3c(Br)c(c2ccc(NC(=O)c1ccco1)cc2)sc3C(O)=O,ptn1,75 +CC(C)(C)OC(=O)COc5ccc(Cc4c(n1ccc2ccccc12)c3ccccc3c(=O)c4=O)cc5,ptn1,75 +CCCCc2sc1ccccc1c2c4ccc(c3ccc(O)cc3)cc4,ptn1,75 +Cn4c(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)nc5ccccc45,ada,76 +CCCCCCCCCn2cc1c(N)ncnc1n2,ada,76 +C[C@H](O)[C@@H](CCc2cccc3oc(c1ccc(Cl)cc1)nc23)n4cnc(C(N)=O)c4,ada,76 +C[C@H](O)[C@@H](CCOc2ccc1ccccc1c2)n3cnc(C(N)=O)c3,ada,76 +CCCCCCC(C(C)O)n1cnc2c(N)ccnc12,ada,76 +NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc1ccccc1)cc23)cn4,ada,76 +NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCCc1ccccc1)cc23)cn4,ada,76 +C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(C(N)=O)c2,ada,76 +NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCc1ccc(Cl)cc1)cc23)cn4,ada,76 +CCCCCC[C@H]([C@H](C)O)N2(=O)C(=O)Nc1c(N)ncnc12,ada,76 +CC3=NC[C@@H](O)c2ncn([C@H]1C[C@@H](O)[C@@H](CO)O1)c2N3,ada,76 +NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCc1ccccc1)cc23)cn4,ada,76 +CCCCCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3,ada,76 +Cn3cc(CC[C@H](CO)n1cnc(C(N)=O)c1)c4cc(OCCCc2ccccc2)ccc34,ada,76 +Cc4ccc(CCCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)cc4,ada,76 +CCCCCCC(C(C)O)n1cnc(C(N)=O)c1,ada,76 +COC(=O)c2ccc1ccccc1c2CCCn4cnc3C(O)CN=CNc34,ada,76 +OCC3OC(n1cnc2c(NO)ccnc12)CC3O,ada,76 +COC(=O)c1c(F)cccc1CCCn3cnc2C(O)CN=CNc23,ada,76 +CCCCCCCCn2cnc1C(O)CN=CNc12,ada,76 +CCCCCCCCn2cc1c(N)ncnc1n2,ada,76 +CN6CCN(c5cccc(c3cnn4c(N)c(c2ccc(NC(=O)CCC1CCCC1)cc2)cnc34)c5)CC6,lck,77 +CN6CCN(c5ccc(c3cnn4c(N)c(c2ccc(NC(=O)CCC1CCCC1)cc2)cnc34)cc5)CC6,lck,77 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+Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,pnph,98 +Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,pnph,98 +COc2[nH]cnc3c([C@@H]1N[C@H](CO)[C@H](O)C1O)cnc23,pnph,98 +Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,pnph,98 +Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,pnph,98 +Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,pnph,98 +Nc3nc(O)c2[nH]cc(Cc1ccco1)c2n3,pnph,98 +Nc4nc(O)c3[nH]cc(Cc2cccc(Oc1ccccc1)c2)c3n4,pnph,98 +Oc3[nH]cnc4c(Cc2cccc(OCc1ccccc1)c2)cnc34,pnph,98 +Nc3ncnc4n(C1CCC1)cc(c2cccc(O)c2)c34,abl1,99 +CC5(C)CC(NC(=O)c4cccc(c3cc2nccc(Nc1cccc(O)c1)n2n3)c4)CC(C)(C)N5O,abl1,99 +CNc5ncc4CN(c3cc(NC(=O)c2cc(n1cnc(C)c1)cc(C(F)(F)F)c2)ccc3C)C(=O)N(C)c4n5,abl1,99 +CN(CCN1CCOCC1)S(=O)(=O)c5ccc(Nc4nnc3cc(c2cc(O)ccc2Cl)cc(C)c3n4)cc5,abl1,99 +CN6CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc1cnc2cccnn12)c3)cc4C5CC5)CC6,abl1,99 +CN5CCN(c4nc(Nc1ccc(P(C)(C)=O)cc1)c3ncn(/C=C/c2c(C)cccc2C)c3n4)CC5,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc2cnc1[nH]c(=O)[nH]c1c2)c3)cc4C(F)(F)F)CC5,abl1,99 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+CN(C)N=Nc4ccc(C(=O)Nc3ccc(C)c(Nc2nccc(c1cccnc1)n2)c3)cc4C(F)(F)F,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc2cnc1[nH]cnc1c2)c3)cc4C(F)(F)F)CC5,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(C#Cc2cnc1[nH]ccc1c2)c3)cc4C(F)(F)F)CC5,abl1,99 +CN5CCN(Cc4ccc(NC(=O)c3ccc(C)c(CCc1cnc2cccnn12)c3)cc4C(F)(F)F)CC5,abl1,99 +Cc1cccc(C)c1\C=C\n4cnc5c(Nc2ccc(P(C)(C)=O)cc2)nc(N3CCCC3)nc45,abl1,99 +Nc3ncnc4n(c1ccccc1)cc(c2ccccc2)c34,abl1,99 +Fc4ccc(C(Cl)Cn2ncc3c(NCc1ccccc1F)ncnc23)cc4,abl1,99 +Cc2ccc(C(=O)Nc1cc(C(F)(F)F)ccn1)cc2\C=C\n4cnc5c(NC3CC3)ncnc45,abl1,99 +COc4cc3Cc2c(Nc1cccc(F)c1)[nH]nc2c3cc4OC,abl1,99 +Cc5cc(c1cccc2[nH]ccc12)cc6nnc(Nc4ccc(S(=O)(=O)NCCN3CCCC3)cc4)nc56,abl1,99 +CN5CCN(Cc4cc(NC(=O)c3ccc(C)c(C#Cc1cnc2ccccn12)c3)cc(C(F)(F)F)c4)CC5,abl1,99 +CN(C)C5CN(Cc4ccc(C(O)Nc3ccc(C)c(Nc2nccc(c1cncnc1)n2)c3)cc4C(F)(F)F)C5,abl1,99 +O=C(Nc6ccc5[nH]nc(c4nc3cc(N2CCC(N1CCCCC1)CC2)ccc3[nH]4)c5c6)c7ccco7,abl1,99 +CCCCCC(=O)Nc3cccc(Nc2nccc(c1cccnc1)n2)c3,abl1,99 +Cn4c(Nc1ccc(C(F)(F)F)cc1)nc5cc(Oc3ccnc(c2ncc(C(F)(F)F)[nH]2)c3)ccc45,abl1,99 +CCN(CC)CCOc3ccc(Nc2cc(NC(=O)Nc1c(Cl)cccc1Cl)ncn2)cc3,abl1,99 +O=C(Nc2ccc(N1CCOCC1)cc2)\C=C\c5ccc(\C=c4/oc3ccccc3[nH]c4=O)s5,abl1,99 +COc4cc3c(N[C@@H]1C[C@H]1c2ccccc2)c(C#N)cnc3cc4OCCCc5cccnc5,abl1,99 +O=C(Nc2nnc(Cc1ccccc1)s2)c3cccs3,abl1,99 +Nc2[nH]cnc3nnc(Nc1cccc(Cl)c1)c23,abl1,99 +OC(=O)c5ccc(Nc4ncc3CN=C(c1c(F)cccc1F)c2cc(Cl)ccc2c3n4)cc5,abl1,99 +FC(F)(F)c1ccccc1c3cccc(c2c[nH]cn2)c3,cp2c9,100 +CC[C@@](C)(Cc2ccc(OCCCOc1ccc(CC(F)(F)F)cc1Cl)cc2)C(O)=O,cp2c9,100 +COc4ccc(Cc2cc1cc(OC)ccc1cc2c3cccnc3)cc4,cp2c9,100 +CCOc1ccccc1c4ccc(c3nc2ccc(F)cc2c(N[C@@H](C)C(O)=O)c3C#N)cc4,cp2c9,100 +CCCCOc2ccc(n1cncc1C)cc2,cp2c9,100 +CCC(c1ccccc1)c3c(OC)oc2ccccc2c3=O,cp2c9,100 +C[C@H](O)CC(c1ccccc1)c3c(O)oc2ccccc2c3=O,cp2c9,100 +Cc3ccc(S(=O)(=O)Nc1ccnn1c2ccccc2)cc3,cp2c9,100 +CCn5cc(c1ccnc2[nH]ccc12)c(c4ccc(NC(=O)Nc3ccccc3)cc4)n5,cp2c9,100 +Clc3ccc(CNC(=O)N2CCC(Oc1ccncc1)CC2)c(Cl)c3,cp2c9,100 +COC(=O)C2=C(Cn1cncn1)NC(C)=C(C#N)C2c3ccc(F)cc3Cl,cp2c9,100 +C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5Cl,cp2c9,100 +C[C@@H](Oc4cc(n2cnc3cc(c1ccnc(N)n1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,cp2c9,100 +C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl,cp2c9,100 +CC(C)(c4cc(c2cccc(c1ccncc1)c2)c3ncccc3c4)S(C)(=O)=O,cp2c9,100 +CCCS(=O)(=O)N3CC[C@H](N(Cc1ccccc1C(F)(F)F)c2ccc(C#N)c(Cl)c2)C3,cp2c9,100 +O=C(NCc1cccc2ccccc12)c4cc(c3ccncc3)nc5ccccc45,cp2c9,100 +C(Oc2ccc(n1ccnc1)cc2)c3ccccn3,cp2c9,100 +OC(=O)c1ccccc1NC(=O)CCc4ccc3c(ccc2[nH]ncc23)c4,cp2c9,100 +O=C(NCc1cccc2ccccc12)c4cc(c3cccnc3)nc5ccccc45,cp2c9,100 +Cc4ccc(OC(=O)N(CC(O)=O)Cc3cccc(OCc2nc(c1cccc(Cl)c1)oc2C)c3)cc4,cp2c9,100 +Clc3ccc(Cn2cc(c1ccncc1)cn2)c(Cl)c3,cp2c9,100 +COC(=O)C2=C(Cn1cccn1)NC(C)=C(C#N)C2c3ccc(F)cc3Cl,cp2c9,100 +Cc4cc(C)c(NC(=O)Nc2cc1ccccc1cc2C(=O)N[C@@H](C3CCCCC3)C(O)=O)c(C)c4,cp2c9,100 +CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c3cc2ccccc2cc3NC(=O)Nc4c(C)cc(C)cc4C)C(O)=O,cp2c9,100 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+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(Br)cc1)c2)cc34,grik1,12 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)c2)cc34,grik1,12 +N[C@@H](C[C@@H](C/C=C/c2ccc(c1ccccc1)cc2)C(O)=O)C(O)=O,grik1,12 +Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2P(O)(O)=O,grik1,12 +OC(=O)c2cc1cc(N(=O)=O)c(N(=O)=O)cc1nc2O,grik1,12 +N[C@@H](C\C(=C/C1CCCC1)C(O)=O)C(O)=O,grik1,12 +OC(=O)[C@@H]3C[C@H]2C[C@@H](Cn1cnc(C(O)=O)c1)CC[C@H]2CN3,grik1,12 +OC(=O)[C@@H]3C[C@H]2C[C@@H](CCc1nn[nH]n1)CC[C@H]2CN3,grik1,12 +CC1(C)CCC/C1=C(\C[C@H](N)C(O)=O)C(O)=O,grik1,12 +OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CNCCCc1ccccc1)c2)cc34,grik1,12 +CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,grik1,12 +CCC(C)N3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,grik1,12 +N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc12)C(O)=O,grik1,12 +O=c1[nH]c(=O)c5c1c8c2ccccc2n7[C@H]3CCC[C@H](N3)n6c4ccccc4c5c6c78,kpcb,13 +CN(C)CCCn6nc(c5c(c3cn(c1cccc2ccccc12)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,kpcb,13 +O=c6cc(c4c(c2cc1ccccc1s2)n(CCCNC3=NCCN3)c5ccccc45)c(=O)[nH]6,kpcb,13 +OC(=O)c1cccc(O)c1C(=O)c6c(O)cc(C(=O)O[C@@H]4C3CC(C2CCCC23)[C@H]4NC(=O)c5ccc(O)cc5)cc6O,kpcb,13 +OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)OC[C@@H]2CCC[C@H]2NC(=O)c3ccc(O)cc3)cc4O,kpcb,13 +CO[C@H]2[C@@H](N(C)C(=O)c1ccccc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4[C@@H](O)NC(=O)c4c7c5ccccc5n6c7c89,kpcb,13 +Cn6cc(c5c(c3cn(C2CCN(Cc1ccccc1)CC2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,kpcb,13 +CO[C@H]2[C@@H](N(C)C(=O)c1cccnc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4CNC(=O)c4c7c5ccccc5n6c7c89,kpcb,13 +CN(C)CCCn6nc(c5c(c3cn(c1csc2ccccc12)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,kpcb,13 +O=c4[nH]c(=O)c(c2nn(CCCN1CCCC1)c3ccccc23)c4c7cn(c6ccc5ccccc5c6)c8ccccc78,kpcb,13 +O=c3[nH]c(=O)c2c6cn(CC[C@@H](CN1CCCC1)OCCn4cc(c23)c5ccccc45)c7ccccc67,kpcb,13 +O=c3[nH]c(=O)c2c6cn(CC[C@@H](CNS(=O)(=O)c1ccccc1)OCCn4cc(c23)c5ccccc45)c7ccccc67,kpcb,13 +O=c2[nH]c(=O)c1c5cn(CCOCCOCCOCCn3cc(c12)c4ccccc34)c6ncccc56,kpcb,13 +CN1[C@H]4CC[C@@H]1n3c2ccccc2c8c3c6n4c5ccccc5c6c7c(=O)[nH]c(=O)c78,kpcb,13 +CC(C)=C3CC(CO)(COC(=O)CCOc2ccc(C#Cc1ccc(C)cc1)cc2)OC3=O,kpcb,13 +O=c1[nH]c(=O)c5c1c8c2ccccc2n7[C@H]3COC[C@H](N3)n6c4ccccc4c5c6c78,kpcb,13 +CN1CCOCCOCCN(C)CCn5cc(c4c(c2cn(CC1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,kpcb,13 +CC(C)=C3CC(CO)(COC(=O)COc2ccc(C#Cc1ccc(C)cc1)cc2)OC3=O,kpcb,13 +NC(=N)SCCCn4c(c1cccc2ccccc12)c(c3cc(=O)[nH]c3=O)c5ccccc45,kpcb,13 +O=c1[nH]c(=O)c6c1c3c(CCc2ccccc23)c5[nH]c4ccccc4c56,kpcb,13 +CC(C)[C@@H]1N(C)c2ccc3cnn4cc(C[C@@H](CO)NC1=O)c2c34,kpcb,13 +CCCCCCCCCCCCC/C=C1/[C@@H](OC(C)=O)[C@H](CO)OC1=O,kpcb,13 +CCN1CCOCCN(CC)CCn5cc(c4c(c2cn(CCOCC1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,kpcb,13 +CN1C[C@@H]2C[C@H]1CN2c7ccc(c5ccnc6c(c3cccc(O)c3)c(c4ccncc4)nn56)cc7,kpcb,13 +OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)O[C@@H]2CCCCC[C@H]2NC(=O)c3ccc(O)cc3)cc4O,kpcb,13 +Oc5ccc(C(=O)NC1CCCC1OC(=O)c4cc(O)c(C(=O)c2c(O)cccc2c3nn[nH]n3)c(O)c4)cc5,kpcb,13 +OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(COC2CCCC2NC(=O)c3ccc(O)cc3)cc4O,kpcb,13 +Cc5cc6CN(C(=O)N1CCCCC1)CCn7cc(c4c(c2cnc3ccccn23)c(=O)[nH]c4=O)c(c5)c67,kpcb,13 +O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCCN7CCCCC7,kpcb,13 +Cn5cc(c4c(c2c1CNCCn1c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,kpcb,13 +Cc4cccc(c3c(c1cn(C)c2ccccc12)c(=O)[nH]c3=O)c4,kpcb,13 +Nc1nc[nH]n1,hivint,14 +Oc4c2C(=O)N(Cc1ccc(F)cc1)Cc2c(C(=O)NCc3ccccn3)c5cccnc45,hivint,14 +OC(=O)C(=O)\C=C(/O)c3cccc(C(c1cccc(C(/O)=C/C(=O)C(O)=O)c1)c2ccccc2F)c3,hivint,14 +CN(C)C(c1ccccc1)c3nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n3,hivint,14 +Oc3ccc(\C=C2/CNC\C(=C/c1ccc(O)c(O)c1)C2=O)cc3O,hivint,14 +Oc3ccc(\C=C2/COC\C(=C/c1ccc(O)c(O)c1)C2=O)cc3O,hivint,14 +OC(=O)C(=O)\C=C(/O)c3cn(Cc1ccccc1)c(=O)n(Cc2ccccc2)c3=O,hivint,14 +CN1CCCCC1c3nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n3C,hivint,14 +COc3c2CN(Cc1ccc(F)cc1)C(=O)c2c(O)c4nccnc34,hivint,14 +OC2CC(O)(C(O)=O)CC(OC(=O)\C=C/c1ccc(O)c(O)c1)C2OC(=O)\C=C/c3ccc(O)c(O)c3,hivint,14 +CCOC(=O)C(=O)\C=C(/O)c3ccc2n(Cc1ccc(F)cc1)cc(C(/O)=C/C(=O)C(=O)OCC)c(=O)c2c3,hivint,14 +CC(=O)Nc1cc(S(O)(=O)=O)cc2cc(S(O)(=O)=O)cc(O)c12,hivint,14 +OC(=O)C(=O)\C=C(\O)c2ccc1C(N=N#N)CCC(N=N#N)c1c2,hivint,14 +Oc4c2C(=O)N(Cc1ccc(F)cc1)Cc2c(c3c(F)cccc3F)c5cccnc45,hivint,14 +OC(=O)C(=O)\C=C(/O)c2cccc(OCc1ccccc1)c2,hivint,14 +CN(C)S(=O)(=O)Oc4c2c(C(=O)N(Cc1ccc(F)cc1)C23CC3)c(O)c5ncccc45,hivint,14 +OC(=O)C(=O)\C=C(\O)c2ccc1C(N=N#N)CC(N=N#N)c1c2,hivint,14 +CN(C)S(=O)(=O)Oc3c1cccnc1c(O)c4c(=O)n(Cc2ccc(F)cc2)c(=C)c34,hivint,14 +CN(C)[C@H]4[C@@H]3C[C@H]2C(=C(O)c1c(C)cccc1C2(C)O)C(=O)C3C(O)=C(C(=O)NCNC(CO)(CO)CO)C4=O,hivint,14 +Oc3cc(O)c2c(=O)c(O)c(c1cc(O)c(O)c(O)c1)oc2c3,hivint,14 +OC(=O)c2cc(O)c(O)c(OC(=O)c1cc(O)c(O)c(O)c1)c2,hivint,14 +O\C(=C/C(=O)c1nn[nH]n1)c2c[nH]c3ccc(Cl)cc23,hivint,14 +Oc3ccc(/C=C/C(=O)c2cccc(C(=O)\C=C\c1ccc(O)c(O)c1)c2)cc3O,hivint,14 +Cc3c(c1ccc(C(C)(C)C)cc1)nc2ccc(F)cc2c3C(O)=O,pyrd,15 +OC(=O)C3=C(C(=O)Nc2ccc(OCc1c(F)cccc1Cl)c(Cl)c2)COC3,pyrd,15 +OC(=O)c4c3COc2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pyrd,15 +OC(=O)c4c3CCc2cc(c1ccsc1)ccc2c3nc5ccc(F)cc45,pyrd,15 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(c2ccccc2)cc3,pyrd,15 +Cc4c(c2ccc(c1cccs1)cc2)nc3ccc(F)cc3c4C(O)=O,pyrd,15 +CCCCCCc3ccc(c2nc1ccc(F)cc1c(C(O)=O)c2C)cc3,pyrd,15 +O/C(CC=C)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,pyrd,15 +Cc4c(c2cccc(Oc1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,pyrd,15 +O/C(C1CC1)=C(/C#N)C(=O)Nc2ccc(Cl)cn2,pyrd,15 +Cc5cccc(c4ccc1c(CCc3c1nc2ccc(F)cc2c3C(O)=O)n4)c5,pyrd,15 +Cc4c(Nc2cccc(c1ccccc1)c2)nc3ccc(F)cc3c4C(O)=O,pyrd,15 +CC(C)CNC(=O)c2cc(C(=O)NCc1ccccc1)nn2c3ccc(Cl)cc3,pyrd,15 +CN(Cc1cccnc1)c3ccc(NC(=O)C2CC2)c(C(O)=O)c3,pyrd,15 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1c(F)cccc1Cl)c(Br)c2)CSC3,pyrd,15 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1ccccc1)c(Br)c2)CCC3,pyrd,15 +COc3cccc(c2ccc(NC(=O)C1=C(C(O)=O)CSC1)c(F)c2)c3,pyrd,15 +Cc5cccc(c4ccc1c(CSc3c1nc2ccc(F)cc2c3C(O)=O)c4)c5,pyrd,15 +O/C(C1CC1)=C(/C#N)C(=O)Nc3ccc(CCc2ccccc2)cc3,pyrd,15 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1ccccc1)c(Br)c2)CSC3,pyrd,15 +OC(=O)C3=C(C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F)COC3,pyrd,15 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ncccc3c4C(O)=O,pyrd,15 +OC(=O)c4c3CCc2c(c1ccccc1)cccc2c3nc5ccc(F)cc45,pyrd,15 +COc3cccc(c2ccc(NC(=O)c1cocc1C(O)=O)c(F)c2)c3,pyrd,15 +OC(=O)c4c3CCc2nc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pyrd,15 +O=C(Cc2ccc1[nH]cnc1c2)Nc4ncc(C3CCC3)s4,cdk2,16 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)Cc2ccc(N1CCCC1)cc2)c3C4,cdk2,16 +Nc3nc2ccc(C(=O)c1c(F)cccc1Cl)cn2c3C(=O)c4c(F)cccc4F,cdk2,16 +Brc3ccc(C(=O)Nc2cc(C1CC1)[nH]n2)cc3,cdk2,16 +Oc1cccc3c1cc4[nH]c(=O)c5cc2OCOc2c3c45,cdk2,16 +Cn4cc(\C=c2/oc1cccc(O)c1c2=O)c5c(c3ccc(C(=O)NCCO)cc3)ccnc45,cdk2,16 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2ccc(CN1CCOCC1)cc2)ncc3CC(C)(C)c45,cdk2,16 +O=C(CN1CCOCC1)Nc5cccc6c4[nH]nc(c3ccc(N2CCOCC2)cc3)c4c(=O)c56,cdk2,16 +CCCCn2c(=O)ccc3cnc(Nc1ccccc1)nc23,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)Cc1ccc(N)cc1)c2c(=O)c34)cc5,cdk2,16 +O=C(Cc1cccc2ccccc12)Nc4cc(C3CC3)[nH]n4,cdk2,16 +CC[C@H](CO)Nc3nc(NCc1ccccc1)n2ncc(C(C)C)c2n3,cdk2,16 +CN4CC[C@H](c2c(O)cc(O)c3c(=O)cc(c1ccccc1Cl)oc23)[C@H](O)C4,cdk2,16 +CN6CCN(CC(=O)Nc4cccc5c3[nH]nc(c2ccc(N1CCOCC1)cc2)c3c(=O)c45)CC6,cdk2,16 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4ncccc34,cdk2,16 +Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3,cdk2,16 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(N2CCC[C@H]2C(=O)N(C)C)cc3)ncc4F,cdk2,16 +Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(OC1CCN(C)CC1)c2)ncc3CC(C)(C)c45,cdk2,16 +NC5CCC(Nc4nc(NCc1ccccc1)c3ncn(C2CCCC2)c3n4)CC5,cdk2,16 +CC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)s1,cdk2,16 +COc6ccc(c4[nH]nc5c3cccc(NC(=O)NNC(=O)c1cccc2ccccc12)c3c(=O)c45)cc6,cdk2,16 +Brc3ccc(C(=O)Nc2cc(C1CCCC1)[nH]n2)cc3,cdk2,16 +CC(=O)Nc2nc(Cc1nnc(S)n1N)cs2,cdk2,16 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)OCc1ccccc1)s2)o3,cdk2,16 +C[C@H](Nc2nc(Nc1cc(C)[nH]n1)cnc2C#N)c3ncc(F)cn3,cdk2,16 +CCCCNC(=O)N4Cc3n[nH]c(NC(=O)Cc2ccc(N1CCCC1=O)cc2)c3C4,cdk2,16 +N[C@H](CNc3nnc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +O=C(Cc1ccccc1)Nc3ncc(C2CCCC2)s3,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)CN1CCSCC1)c2c(=O)c34)cc5,cdk2,16 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4ccncc34,cdk2,16 +N[C@H](CNc3ncc(c2ccc1nnn(N)c1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(CN1CCOCC1)c2)ncc3CC(C)(C)c45,cdk2,16 +CN4CC(=O)N(c2cc(C)cc3c(=O)c(O)c(c1ccc(O)c(O)c1)oc23)C4=O,cdk2,16 +CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N[C@@H]2CCCC[C@H]2c3cccc(Cl)c3,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(CN1CCN(C)CC1)c2)ncc3CC(C)(C)c45,cdk2,16 +CC(C)(C)c3cnc(CSc2cnc(NCC1CCCCC1)s2)o3,cdk2,16 +Cn2c1ccccc1c6c2c4n(CC(O)CO)c3ccccc3c4c5c(=O)[nH]c(=O)c56,cdk2,16 +CCN4CCN(CCCC(=O)Nc2n[nH]c3nc(c1ccc(O)cc1)c(Br)cc23)CC4,cdk2,16 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)c2)[nH]n3)cc4,cdk2,16 +COc5ccc(CNC(=O)Nc3cccc4c2[nH]nc(c1ccc(OC)cc1)c2c(=O)c34)cc5,cdk2,16 +NC(=O)c2nn(c1cccnc1)c4c2ccc3[nH]ncc34,cdk2,16 +COc3ccc(c\1n[nH]c(=O)c/1=N\Nc2cccnc2)cc3,cdk2,16 +COc1ccccc1c4c(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)c(=O)[nH]c4=O,cdk2,16 +CNCCN(C)C(=O)c3cc(Sc2cnc(Nc1cccc(Br)n1)s2)ccc3C,cdk2,16 +O=C(Cc1cccc2cnccc12)Nc4ncc(C3CCC3)s4,cdk2,16 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(n3cnnc3O)cc4,cdk2,16 +NC(=O)c3nn(c2ccc(C1=NCC=N1)cc2)c5c3ccc4[nH]ncc45,cdk2,16 +CC(C)c2cc(NC(=O)c1ccc(Br)cc1)n[nH]2,cdk2,16 +Cc4cc(N1CCCS1(=O)=O)c3oc(c2ccc(O)c(Br)c2)c(O)c(=O)c3c4,cdk2,16 +CC(=O)Nc3cccc4c2[nH]nc(c1ccncc1)c2c(=O)c34,cdk2,16 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3C(=C)CCC3=O)cc4,cdk2,16 +COc3ccc2cnc(Nc1ccccc1)nc2c3C4CCCC4,cdk2,16 +NC(=O)c1[nH]nc3c1ccc2[nH]ncc23,cdk2,16 +O=C(Nc1ccccn1)Nc3cccc4C(=O)N2CCC[C@@H]2c34,cdk2,16 +N[C@H](CNc4nnc(c3ccc2[nH]nc(c1ccccc1)c2c3)s4)Cc5cccc(C(F)(F)F)c5,cdk2,16 +CCCC(=O)Nc2cc(C1CC1)[nH]n2,cdk2,16 +COc1ccnc4c1c(c2ccnc(N)n2)c3ccnc(N)n34,cdk2,16 +Cn5nc(C(=O)NC1CC1)c4CCc3cnc(Nc2ccccc2)nc3c45,cdk2,16 +COCCN(C)S(=O)(=O)c4ccc(Nc3nccc(c1cnc(C)n1C2CC2)n3)cc4,cdk2,16 +CC(C)c2n[nH]c3c1cccc(NC(N)=O)c1c(=O)c23,cdk2,16 +C[C@@H](N)C(=O)N4CCN(C(=O)c3cc(Sc2cnc(Nc1cccc(Br)n1)s2)ccc3C)CC4,cdk2,16 +CCCCOc3cc(F)c(C(=O)c2ccc(Nc1ccc(S(N)(=O)=O)cc1)nc2N)c(F)c3,cdk2,16 +CC(C)CC2Cc1c[nH]nc1c3c[nH]nc23,cdk2,16 +Brc3ccc(C(=O)Nc2cc(C1CCC1)[nH]n2)cc3,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2cccc(N1CCOCC1)c2)ncc3CC(C)(C)c45,cdk2,16 +Fc3ccc(NC(=O)c1n[nH]cc1NC(=O)C2CCCCC2)cc3,cdk2,16 +N[C@H](CNc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +NC(=N)NS(=O)(=O)c4ccc(Nc3cn2cc(C(=O)c1c(Cl)cccc1Cl)ccc2n3)cc4,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NCc1ccccc1)c2c(=O)c34)cc5,cdk2,16 +O=C(Cc2ccc(OCCN1CCCC1)cc2)Nc4cc(C3CC3)[nH]n4,cdk2,16 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4cnccc34,cdk2,16 +CC(C)c2cnc(NC(=O)Cc1ccccc1)s2,cdk2,16 +COC(=O)[C@@]1(O)C[C@H]5O[C@]1(C)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,cdk2,16 +O=C(Cn1ccc2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,16 +CN5CCC(n4nc(C(N)=O)c3CCc2cnc(Nc1ccccc1)nc2c34)CC5,cdk2,16 +O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4[nH]nnc34,cdk2,16 +CN4CCN(CCC(=O)NS(=O)(=O)c3ccc(Nc2nc(N)n(C(=O)c1c(F)cccc1F)n2)cc3)CC4,cdk2,16 +CCCCOc2c(C(=O)c1ccccc1)cnc3[nH]ncc23,cdk2,16 +Cc4cc(CNc3ncc(Br)c(Nc2cc(C1CC1)[nH]n2)n3)on4,cdk2,16 +N[C@H](CCc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +N[C@H](CNc3ncc(c2ccc1[nH]c(=O)sc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +Nc3nc(Nc2ccc(S(=O)(=O)NC(=O)CCN1CCOCC1)cc2)nn3C(=O)c4c(F)cccc4F,cdk2,16 +CC(C)NC(=O)N4Cc3n[nH]c(NC(=O)c2ccc1OCOc1c2)c3C4,cdk2,16 +CN(C)S(=O)(=O)c4ccc(Nc2cc(NC1CCC(N)CC1)nc3ncnn23)cc4,cdk2,16 +CN6CCN(c5ccc(Nc4ncc3CCc2c(C(=O)NCc1ccnc(C)c1)nn(C)c2c3n4)cc5)CC6,cdk2,16 +C1CC1Nc4nccc(c2cnn3ncccc23)n4,cdk2,16 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3C(=O)CNC3=O)cc4,cdk2,16 +CC(=O)Nc2ncc(SCC(=O)OCc1ccccc1)s2,cdk2,16 +N[C@H](CNc4nnc(c3ccc2[nH]nc(C1CC1)c2c3)s4)Cc5ccc(C(F)(F)F)cc5,cdk2,16 +N[C@H](CNc3ncc(c2ccc1cncnc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +N[C@H](CNc3ncc(c2ccc1[nH]c(=O)oc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +CC(=O)Nc3ncc(SCc2ncc(c1ccccc1)o2)s3,cdk2,16 +NC(=O)Nc3cccc4c2[nH]nc(C1CCCCC1)c2c(=O)c34,cdk2,16 +NC(=O)Nc3cccc4c2[nH]nc(C1CC1)c2c(=O)c34,cdk2,16 +O=C(Nc1c[nH]nc1c4nc3cc(CN2CCOCC2)ccc3[nH]4)c5ccccc5,cdk2,16 +Oc3ccc(Nc2c(c1ccccc1N(=O)=O)c(=O)[nH]c2=O)cc3Cl,cdk2,16 +CN(C)C[C@H](O)COc3ccc(Nc2cc(N(CC#N)c1cc(C)ccc1Cl)ncn2)cc3,cdk2,16 +CCN(CC)c3cc(Nc1ccc(S(N)(=O)=O)cc1)n2ncnc2n3,cdk2,16 +O=C(Nc2ncnc3oc(c1cccnc1)cc23)C4CC4,cdk2,16 +CN(C)CC(O)COc5ccc(Nc4nccc(c2cnn3nc(N1CCOCC1)ccc23)n4)cc5,cdk2,16 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(N1CCOCC1)c2)[nH]n3)cc4,cdk2,16 +CN(C)C(=O)Cc5cccc(Nc4ncc3CCc2c(C(=O)NCc1ccnc(C)c1)nn(CCCN)c2c3n4)c5,cdk2,16 +CC(C)(C)Nc2nc(C(F)(F)F)nc3ccc(c1ccsc1)cc23,cdk2,16 +Cc2nnc3sc(c1ccc(N)cc1)nn23,cdk2,16 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(c2ccc(OC)c(OC)c2)nc(O)c34,cdk2,16 +c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,fabp4,17 +c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,fabp4,17 +c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3)C(=O)N,fabp4,17 +c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O,fabp4,17 +CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,fabp4,17 +CCCCCCCC/C=C\CCCCCCCC(=O)O,fabp4,17 +c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)F,fabp4,17 +c1cc(cc(c1)F)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,fabp4,17 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+CC5=C(C(=O)Nc2ccc1[nH]ncc1c2)C(c3ccc(F)cc3)N=C(c4ccccc4)N5,cp3a4,21 +Cc5cnc(c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)[nH]5,cp3a4,21 +COc3cc(OC)cc(c2cc(NC(C)=O)nc(n1nc(C)cc1C)n2)c3,cp3a4,21 +CC(C)(CO)N5CCN(C(=O)OC4([C@H]2CCC[C@@H](C1CC1)N2S(=O)(=O)c3ccc(Cl)cc3)CC4)CC5,cp3a4,21 +FC(F)(F)c1ccccc1OC4CCN(c3ccc(n2ccnc2)nn3)CC4,cp3a4,21 +Cc5n[nH]c6ncc(c3cc(OC[C@@H](N)Cc1c[nH]c2ccccc12)cnc3c4ccoc4)nc56,cp3a4,21 +C(COc2ccc(n1ccnc1)cc2)Cc3cccnc3,cp3a4,21 +CCOc3cc(C[C@H]1COC(O)[C@@H]1Cc2cc(OC)c(OC)c(OC)c2)cc4OCOc34,cp3a4,21 +COc1ccccc1COCCCOc5ccc(N4[C@@H](COc3ccc2CCCN(CCCO)c2c3)CNCC4=O)cc5,cp3a4,21 +Nc2c(C(=O)NCC(O)(CN(CCF)C(=O)c1c(F)cccc1F)C(F)(F)F)cnn2c3ccc(F)cc3,cp3a4,21 +Oc3cccc(c2ccc(Cc1ccncc1)cc2)c3,cp3a4,21 +CCOC(=O)[C@H](C)NP(=O)(COc2cc(C)c(C)c3Cc1scnc1c23)N[C@@H](C)C(=O)OCC,cp3a4,21 +O[C@H]4C=C2[C@@H](NC(=O)c3c(O)c1OCOc1cc23)[C@H](O)[C@@H]4O,cp3a4,21 +CC[C@@H]4CCC[C@H](C3(Cc2nc(CN1CCCC1)no2)CC3)N4S(=O)(=O)c5ccc(Cl)cc5,cp3a4,21 +Nc3nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c3C#CCO,cp3a4,21 +N[C@@H]5CCCN(c3nc2cc(N1CCOCC1)c(F)cc2c(=O)n3Cc4ccccc4C#N)C5,cp3a4,21 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,hdac2,22 +ONC(=O)\C=C\c2ccc(CNCCCc1ccccc1)cc2,hdac2,22 +ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,hdac2,22 +ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,hdac2,22 +ONC(=O)\C=C\c2ccc(CNCCOc1ccccc1)cc2,hdac2,22 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,hdac2,22 +Nc2ccc(c1ccsc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,hdac2,22 +Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,hdac2,22 +ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,hdac2,22 +ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,hdac2,22 +ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,hdac2,22 +O=C(CCCCCCNC(=O)c2cc1ccccc1[nH]2)c3ncco3,hdac2,22 +CC(C)[C@H]2NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC2=O,hdac2,22 +COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,hdac2,22 +SCCCCCCC(=O)Nc1cccnc1,hdac2,22 +Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,hdac2,22 +COc1ccccc1NCCNCc2ccc(/C=C/C(=O)NO)cc2,hdac2,22 +Cc1cc(O)nc(SCCCCCC(=O)NO)n1,hdac2,22 +ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,hdac2,22 +Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc2ccccc2,hdac2,22 +ONC(=O)CCC2=CCCN(CCCCc1ccccc1)C2=O,hdac2,22 +Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,hdac2,22 +ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1c2ccccc2)cc3,hdac2,22 +ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,hdac2,22 +COc5ccc4[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)c4c5,hdac2,22 +ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,hdac2,22 +Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,hdac2,22 +COc1ccccc1C(=O)\C=C\c2cc(/C=C/C(=O)NO)n(C)c2,hdac2,22 +CN1CCCCC1N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(c2ccccc2)cs3,hdac2,22 +CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(c2ccccc2)cs3,hdac2,22 +ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,hdac2,22 +Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,hdac2,22 +ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,hdac2,22 +ONC(=O)c4ccc(CN2[C@H](Cc1ccccc1)C(=O)Nc3ccccc23)cc4,hdac2,22 +Nc2ccc(c1ccncc1)cc2NC(=O)c3ccccc3,hdac2,22 +ONC(=O)C3CCC(CNC(=O)c2ccc(c1ccccc1)cc2)CC3,hdac2,22 +Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,hdac2,22 +ONC(=O)\C=C\c4ccc(CN(CCOC(=O)NCc1ccoc1)CCc2c[nH]c3ccccc23)cc4,hdac2,22 +CCC(C)[C@@H]3NC(=O)[C@H](CC(=O)Cc1ccccc1)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C3=O,hdac2,22 +Oc2ccc(c1cc(=S)ss1)cc2,hdac2,22 +COc2ccc(COC(CCCCCC(=O)NO)C(=O)Nc1ccc(OC)cc1)cc2,hdac2,22 +ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,hdac2,22 +Fc4cc(C#N)cc(c3ccc2NC(=O)C1(CCCC1)c2c3)c4,prgr,23 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2cccc(Br)n2)c3c45,prgr,23 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nnc(C)o3,prgr,23 +Cn1c(C#N)ccc1c5ccc4NC(=O)COC(c2ccccc2)(c3ccccc3)c4c5,prgr,23 +CC3(C)OCC(=O)Nc2ccc(c1cccc(F)c1)cc23,prgr,23 +CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)C(F)(F)F)c3cc(F)ccc3O,prgr,23 +Clc3ccc(C(=S)N2CCCC(c1ccccc1)=N2)cc3Cl,prgr,23 +COc3ccc(C(=O)CC(Nc1ccc(N(=O)=O)cc1)c2ccc(C(F)(F)F)cc2)cc3,prgr,23 +Cc3noc(=O)c4ccc(NC(=O)C(O)(CC(C)(C)c2cccc1CCOc12)C(F)(F)F)cc34,prgr,23 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3cc(C)no3,prgr,23 +Clc1ccccc1CN([C@@H]3CCN(Cc2ccccn2)C3)c4ccc(C#N)c(Cl)c4,prgr,23 +COc2cc(C[C@H]1[C@H](C)CC(C)=CC1=C)c(OC(C)=O)cc2Br,prgr,23 +COc2cc(C[C@@H]1C(=C)C[C@H](C)CC1(C)C)c(O)cc2Br,prgr,23 +COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc3ccc2c(=O)onc(C)c2c3)C(F)(F)F,prgr,23 +CC3(C)OC(=O)Nc2ccc(c1ccc(C#N)s1)cc23,prgr,23 +CC1(C)CC(=O)c5c(N1)ccc4c2ccccc2OC(c3ccc(Cl)cc3)c45,prgr,23 +CC(C)n2c(O)nc3ccc(c1sc(C#N)cc1C)cc23,prgr,23 +Cn1c(C#N)ccc1c4cc(F)c3N(C2CCCC2)C(=O)C(C)(C)c3c4,prgr,23 +CC3(C)C(=O)Nc2ccc(c1ccc(C#N)s1)cc23,prgr,23 +O=C(CC(Nc1ccc(N(=O)=O)cc1)C2CCCCC2)c4ccc(c3ccccc3)cc4,prgr,23 +Cn1c(C#N)ccc1c3ccc2C(=O)CCCc2c3,prgr,23 +CCCCCn2c(O)nc3ccc(c1cc(F)cc(C#N)c1)cc23,prgr,23 +CC3=CC(C)(C)Nc4cc2c(=O)c1cccc(F)c1c2cc34,prgr,23 +CCC4(c1ccco1)OCC(=O)Nc3ccc(c2coc(C#N)c2)cc34,prgr,23 +CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,prgr,23 +Cc3noc(=O)c4ccc(NC(=O)C(O)(Cc1ccccc1)CC(C)(C)c2ccccc2)cc34,prgr,23 +O=C4COC1(CCCCC1)c3cc(c2ccc(C#N)[nH]2)ccc3N4,prgr,23 +CCC4(c1cccs1)OC(=O)N(C)c3ccc(Nc2cccc(Cl)c2)cc34,prgr,23 +Cn1c(C#N)ccc1c3ccc2C(=N\O)\CCCc2c3,prgr,23 +CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccccn2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,prgr,23 +Cc3noc(=O)c4ccc(NC(=O)C(O)(CC1CCCCC1)CC(C)(C)c2cc(F)ccc2O)cc34,prgr,23 +Cn1c(C#N)ccc1c4ccc2c(CCCC2(O)c3ccccc3)c4,prgr,23 +CC3(C)OCC(=S)Nc2ccc(c1cc(F)cc(F)c1)cc23,prgr,23 +CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2ccncc2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,prgr,23 +CC3CC(C)(C)Nc4ccc2c(COc1c(F)cc(F)cc12)c34,prgr,23 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3cn(C)nn3,prgr,23 +SC4=Nc3ccc(c2cccc(c1ccccc1)c2)cc3C45CCCCC5,prgr,23 +CNC(=O)Cn3cc(C1CC1)c(Oc2ccc(C#N)cc2)c3C4CC4,prgr,23 +Cn1c(C#N)ccc1c3ccc(C(O)c2cccs2)cc3,prgr,23 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1o\c(=C/C2CCCCC2)c3c45,prgr,23 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+Cc2nc(c1ccc(C(F)(F)F)cc1)sc2COc4ccc3c(CC(O)=O)coc3c4,ppara,27 +CCc3ccc(OCCCOc2ccc1[C@H](CC(O)=O)CCc1c2)c(OC)c3,ppara,27 +CSCC[C@H](NC(=O)c3ccc(NCc1cncn1Cc2ccc(C#N)cc2)cc3c4ccccc4)C(O)=O,fnta,28 +SCCCOC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)C4Cc3ccccc3C4,fnta,28 +Cn4cnc(S(=O)(=O)N(CCN(Cc1cncn1C)c2ccc(C#N)cc2)CC3CCCCC3)c4,fnta,28 +CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cnn(C)c4,fnta,28 +Cn1cncc1CN3CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc4cc(C#N)ccc34,fnta,28 +Cn1cncc1C(OCc3ccc(C#N)c(NCC2CCOC2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,28 +CS(=O)(=O)N4Cc2cc(c1cccnc1)ccc2N(Cc3c[nH]cn3)CC4Cc5ccccc5,fnta,28 +Cc4cc(N(CC1CC1)Cc2cnc(C)n2Cc3ccc(C#N)cc3)ccc4S(=O)(=O)c5ccccc5,fnta,28 +N#Cc5ccc(CN(Cc1cncn1Cc2ccc(C#N)cc2)c4ccc(Oc3ccccc3)cc4)cc5,fnta,28 +OCCOc5cccc(Oc4cc(Cn1cncc1CN3CCN(c2cccc(Cl)c2)C(=O)C3)ccc4C#N)c5,fnta,28 +O=C3[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)CCCCN3Cc4ccccc4,fnta,28 +COc1ccccc1C(=C)C(=O)N2C[C@@H]3[C@](C(O)=O)(C2)[C@@H]5CC[C@@]3(c4ccc(C)cc4)c6ccccc56,fnta,28 +Cn1cncc1C(OCc4ccc(C#N)c(c3ccc2ccccc2c3)n4)c5ccc(C#N)cc5,fnta,28 +Cn1cncc1C(OCc3ccc(C#N)c(c2ccc(Cl)c(Cl)c2)n3)c4ccc(C#N)cc4,fnta,28 +Clc5cccc(N4CCN(Cc1cncn1Cc3ccc(Oc2ccccc2)c(C#N)c3)CC4=O)c5,fnta,28 +O=C3[C@H](NCc1cncn1Cc2ccc(C#N)cc2)CCN3c4cccc5ncccc45,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(c3ccccc3)c4,fnta,28 +Clc5cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)cc3c4cccc(Cl)c4)c5,fnta,28 +Cn1cncc1C(OCc3ccc(C#N)c(NCc2cccc(F)c2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C#Cc4ccc(c3ccccc3)cc4)c5ccc(C#N)cc5,fnta,28 +Clc5ccc(C[C@@H](NC(=O)C2c1ccccc1Oc3ccccc23)C(=O)NCCc4c[nH]cn4)cc5Cl,fnta,28 +O=C(OCc1cccc2OCOc12)N5CCN(Cc3cncn3Cc4ccc(C#N)cc4)CC5,fnta,28 +Cn1cncc1C(OCc2cnc(O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +O=C(N3CC[C@H](NCc1cncn1Cc2ccc(C#N)cc2)C3)c4cccc5ccccc45,fnta,28 +Cn1cncc1C(OCc2cc(=O)c(C#N)cn2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +CSCC[C@H](NC(=O)c3cc(CC1CCCCC1)c(COc2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn1cncc1C(OCc2cn(C)c(=O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +CC(C)N(Cc1ccncc1)C(=O)Cc3c(c2ccccc2C)n(C)c4ccccc34,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Cc1ccncc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CCC4(c3cccc(Oc2cc(Cc1c[nH]cn1)ccc2C#N)c3)CCCCN(C)C4=O,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c2cncc(c1ccccc1)c2)cc3c4ccccc4C)C(O)=O,fnta,28 +Oc4ccc([C@@H]2[C@@H](N(=O)=O)C(c1ccccc1Br)C=CN2Cc3cccnc3)cc4O,fnta,28 +Cc1ccccc1c5cc(C(OCc3ccc(c2ccccc2)cc3)c4cncn4C)ccc5C#N,fnta,28 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\Cc1ccncc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +O=C(c1ccccc1)c4cccc(Oc3cc(Cn2ccnc2)ccc3C#N)c4,fnta,28 +Cc4ccc(S(=O)(=O)Nc1cc(C#N)ccc1COC(c2ccc(C#N)cc2)c3cncn3C)cc4,fnta,28 +FC(F)(F)c5ccc(c4ccc(Cn1cncc1CN3CCN(c2cccc(Cl)c2)C(=O)C3)cn4)cc5,fnta,28 +Cn1cncc1CN(C(=O)c2ccccc2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,28 +NC(=O)N5CCC(CC(=O)N4CCN(C2c1ccc(Cl)cc1C=Cc3cc(Br)cnc23)CC4)CC5,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(Oc3ccccc3)c4,fnta,28 +CCCCN(Cc1cccc(C(=O)N[C@@H](CCSC)C(O)=O)c1)Cc2cncn2Cc3ccc(C#N)cc3,fnta,28 +CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O,fnta,28 +O=C4C(NCc1cncn1Cc2ccc(C#N)cc2)Cc3ccccc3CN4CC5CCCCC5,fnta,28 +Cc1ccccc1c4cc(C(OCc2cnc(Cl)c(Cl)c2)c3cncn3C)ccc4C#N,fnta,28 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\Cc1cccnc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc4cccnc34)c5ccc(C#N)cc5,fnta,28 +O=C3Nc6cccc7ccc(Oc5cc(Cn1cncc1CN(Cc2ccccc2)[C@@H]3Cc4ccccc4)ccc5C#N)cc67,fnta,28 +Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(C#N)cc3)S(=O)(=O)c4cn(C)cn4,fnta,28 +CS(=O)(=O)N4Cc2cc(c1ccncc1)ccc2N(Cc3c[nH]cn3)C[C@H]4Cc5ccccc5,fnta,28 +O=C(c2ccc(Oc1ccccc1)cc2)c4cn(Cc3c[nH]cn3)cc4c5cccc6ccccc56,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c2cnc1ccccc1c2)cc3c4ccccc4C)C(O)=O,fnta,28 +O=C4[C@H](N(Cc1cccnc1)Cc2cncn2Cc3ccc(C#N)cc3)CCN4Cc5ccccc5,fnta,28 +Cc1ccccc1c5cc(C(OCc2cccc3ccccc23)c4cncn4C)ccc5C#N,fnta,28 +Clc5cccc(N4CCN(Cc1cncn1Cc3ccc(C#N)c(Oc2cccnc2)c3)CC4=O)c5,fnta,28 +CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1c2cccc3ccccc23)C(O)=O,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2Oc4cccc(Nc3ccccc3)c4,fnta,28 +OC(CS)C(CS)OC(=O)c3csc(C2COc1ccccc1O2)n3,fnta,28 +Cn1cncc1CN(c4ccc(C#N)c(c2cccc3ccccc23)c4)S(=O)(=O)c5ccccc5,fnta,28 +CCCCC(=O)N4CCN(C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4C(=O)Nc5cccnc5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cnccn1)cc2c3ccccc3C)C(O)=O,fnta,28 +Clc5cccc(N4CCc1ccccc1C(NCc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(COCc2ccc(c1ccccn1)o2)cc3c4ccccc4C)C(O)=O,fnta,28 +Fc5ccc(CCN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3n4)cc5,fnta,28 +CSCC[C@H](NC(=O)c4cccc(CN(Cc1c[nH]cn1)Cc2cccc3ccccc23)c4)C(O)=O,fnta,28 +Clc5ccc4C(=C2CCN(C(\NC#N)=N/C1CCCCC1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +N[C@@H](CS)CNc3ccc(c1cccc(C(O)=O)c1)c(c2ccccc2)c3,fnta,28 +Brc5ccc(CCN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3OCOc3c4)cc5,fnta,28 +O=C1CN3CCN1Cc5cc(Oc4cc(Cn2cncc2C3)ccc4C#N)ccc5C(=O)NC7C6CC8CC(C6)CC7C8,fnta,28 +COC(=O)[C@H](CCSC)N(C1CCN(C(=O)C(N)CS)CC1)C(=O)c2ccccc2,fnta,28 +Cn1cncc1C(O)(c2ccc(Cl)cc2)c6ccc5n(C)c(=O)n(c4ccc3ccccc3c4)c5c6,fnta,28 +Cn4c(COC(c1ccc(C#N)cc1)c2c[nH]cn2)c(c3cccc(Cl)c3)cc(C#N)c4=O,fnta,28 +CCCC[C@H]3CN(C(=O)c1cccc2ccccc12)CCN3Cc4cncn4Cc5ccc(C#N)cc5,fnta,28 +CN4C(=O)CN=C(c1cccc(Cl)c1)c5cc(C(N)(c2ccc(Cl)cc2)c3cncn3C)ccc45,fnta,28 +CS(=O)(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)C[C@H]3CC4CCCCC4,fnta,28 +FC(F)(F)Oc1ccccc1C(=O)N5CCN(Cc2c[nH]cn2)c4ccc(c3ccncc3)cc4C5,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncccc3CSc4c5,fnta,28 +Cn1cnnc1C(O)(c2ccc(Cl)cc2)c5ccc4nc(O)cc(c3cccc(Cl)c3)c4c5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(/C=C/c2ccc(Oc1ccccc1)nc2)cc3c4ccccc4C)C(O)=O,fnta,28 +Clc4cccc(C(=O)N3CC[C@@H](NCc1cncn1Cc2ccc(C#N)cc2)C3)c4,fnta,28 +Cc1ccccc1c4cc(N(Cc2ccccc2)Cc3c[nH]cn3)ccc4C#N,fnta,28 +Brc5ccc(CCN(Cc1nncn1Cc2ccc(C#N)cc2)C(=O)c4ccc3ccccc3c4)cc5,fnta,28 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(C(=O)c2cncn2Cc3ccc(C#N)cc3)ccc45,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2OCCc4ccc(c3ccccc3)cc4,fnta,28 +Cc1ccccc1c5cc(C(OCc3csc(c2ccc(Cl)cc2)n3)c4cncn4C)ccc5C#N,fnta,28 +CN4C(=O)CSC(c1cccc(Cl)c1)c5cc(C(N)(c2ccc(Cl)cc2)c3cncn3C)ccc45,fnta,28 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NCC2CCCCC2)CC3)cc4)c5ccccc5,fnta,28 +Oc4ccc([C@@H]2[C@@H](N(=O)=O)C(c1ccccc1Br)CC(=O)N2Cc3cccnc3)cc4O,fnta,28 +CC(C)C[C@H](NC(=O)c2ccc(NCc1c[nH]cn1)cc2c3ccccc3)C(O)=O,fnta,28 +N[C@@H](CS)CNc3ccc(c2cccc(C1N=NN=N1)c2)cc3,fnta,28 +Clc5ccc4C(C2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncc(Br)cc3C=Cc4c5,fnta,28 +O=C(N1CCOCC1)c3cn(Cc2c[nH]cn2)cc3c4cccc5ccccc45,fnta,28 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NCCc2ccccc2)CC3)cc4)c5ccccc5,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Cc1ccncc1)CC2)c3ncccc3CSc4c5,fnta,28 +Clc5ccc4C(=C2CCN(C(\NC#N)=N/c1ccc(C#N)cc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +Brc5ccc(C(=O)c2cn(Cc1c[nH]cn1)cc2c3cccc4ccccc34)cc5,fnta,28 +O=C(OCc2ccc1OCOc1c2)N5CCN(Cc3cncn3Cc4ccc(C#N)cc4)CC5,fnta,28 +Cc1ccccc1c4cc(C(O)(CCc2ccccc2)c3cncn3C)ccc4C#N,fnta,28 +CSCC[C@H](NC(=O)[C@@H]3C[C@H](Oc2ccc(c1ccccc1)cc2)CN3C/C=C/[C@@H](N)CS)C(O)=O,fnta,28 +Cc5ccc(CC(=O)Nc3ccc(NC(=O)\C=C\c2ccc(c1ccc(N(=O)=O)cc1)o2)cc3C(=O)c4ccccc4)cc5,fnta,28 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+C4c2ccc(Cn1ccnc1)cc2c5[nH]nc(c3ccsc3)c45,kit,38 +O=C(Nc3cccc(c1cncc2ccccc12)c3)c4ccccc4NCc5ccncc5,kit,38 +Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2NC(=O)c3cncnc3,kit,38 +N[C@H](CNc3ncc(c2ccc1NC(=O)Cc1c2)s3)Cc4ccc(C(F)(F)F)cc4,kit,38 +CNc3nccc(c2ccc(C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl)s2)n3,kit,38 +NC(=O)c3ccc(Nc2cc(c1ccc(F)cc1)[nH]n2)cc3,kit,38 +CN4CCN(c3cc(Nc1cc(C)[nH]n1)nc(/C=C/c2ccccc2)n3)CC4,kit,38 +Nc3n[nH]c4cccc(c2ccc(NC(=O)C1CCCCC1)cc2)c34,kit,38 +Cn4c(Nc1ccc(C(F)(F)F)cc1)nc5cc(Oc3ccnc(c2ncc(C(F)(F)F)[nH]2)c3)ccc45,kit,38 +COc5cc4c(N3CCN(C(\S)=N/c2ccc(c1ccccc1)nc2)CC3)ncnc4cc5OCCCN6CCCCC6,kit,38 +Fc4c(F)c(NC(=O)c1cccc(OC(F)(F)F)c1)cc(Oc2cccc3[nH]c(=O)[nH]c23)c4F,kit,38 +FC(F)(F)c3cccc(NC(=O)c1ccccc1NCc2ccncc2)c3,kit,38 +CN5CCN(c4cc(Nc1cc(C)n[nH]1)nc(Sc3ccc(NC(=O)C2CC2)cc3)n4)CC5,kit,38 +c4ccc(c2n[nH]c3c1ccccc1oc23)cc4,kit,38 +Cc5cccc(NC(=O)Nc4ccc(c2ccc(CN1CCOCC1)c3[nH]nc(N)c23)cc4)c5,kit,38 +COc4cc3c(N2CCN(C(\S)=N/c1ccc(Cl)nc1)CC2)ncnc3cc4OCCN5CCCCC5,kit,38 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+N/C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N,mp2k1,39 +N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,mp2k1,39 +COc4ccc(Nc2c(C#N)cnc3cc(OCCCN1CCOCC1)c(OC)cc23)cc4,mp2k1,39 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,mp2k1,39 +CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mp2k1,39 +N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mp2k1,39 +Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,mp2k1,39 +COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mp2k1,39 +COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,mp2k1,39 +N/C(Sc1cccs1)=C(C#N)\C(C#N)=C(/N)Sc2cccs2,mp2k1,39 +O=c1ccc(=O)c2ccccc12,mp2k1,39 +N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,mp2k1,39 +Cc4ccc3Cc2c(C1CCC(Br)O1)nc(N)nc2c3c4,aa2ar,40 +CC(=O)Nc4cc(N2CCc1ccccc1C2)nc(n3nc(C)cc3C)n4,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(N)nc(NCCc1ccc(CCC(O)=O)cc1)nc23)[C@H](O)[C@@H]4O,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(N)nc(C#CCN1CCCCC1)nc23)[C@H](O)[C@@H]4O,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(NCCN2CCOCC2)cc3c4n5,aa2ar,40 +Nc3nc(c1cccs1)cc4nc(c2ccco2)nn34,aa2ar,40 +Nc4nc(c1ccncc1)c3c(=O)c2ccccc2c3n4,aa2ar,40 +Nc4nc2n(Cc1ccccc1)nnc2c5nc(c3ccco3)nn45,aa2ar,40 +Nc5nc(c3cccc(CN2CCC(c1ccccc1)CC2)c3)cc6nc(c4ccco4)nn56,aa2ar,40 +Cn3c(=O)n(C)c2[nH]c(C1CCCCC1)nc2c3=O,aa2ar,40 +CCOC(=O)C3=C(c1ccccc1)Nc2cc(C)c(C(=O)OCC)cc2C3\C=C\c4ccccc4,aa2ar,40 +CCN5CCC(N(C)c4ccc3c(=O)c2c(c1ccccc1)nc(N)nc2c3c4)CC5,aa2ar,40 +OC[C@H]6OC(n4cnc5c(NCC2c1ccccc1c3ccccc23)ncnc45)[C@H](O)[C@@H]6O,aa2ar,40 +CN(CCc1ccccc1)C(=O)c4cc(N)n3nc(c2ccc(Br)o2)nc3c4,aa2ar,40 +S\C(Cc1ccccc1)=N/N=C/c2cccnc2,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(N)nc(C#CCCOC1CCCCO1)nc23)[C@H](O)[C@@H]4O,aa2ar,40 +Nc6nc(N4CCN3C[C@@H](COc1ncnc2[nH]ncc12)CC[C@H]3C4)nc7nc(c5ccco5)nn67,aa2ar,40 +Nc4nc(OCCc1cccc2ccccc12)nc5n(C3O[C@@H](CO)[C@H](O)[C@@H]3O)cnc45,aa2ar,40 +Nc3nc1ccc(Cl)cc1n4c(c2ccccc2)nnc34,aa2ar,40 +Nc4nc(c1ccccc1)c(C#N)c(c3ccc2OCOc2c3)n4,aa2ar,40 +CCC(=O)N[C@H]6C[C@@H](n4cnc5c(NCC(c1ccccc1)c2ccccc2)nc(NCCc3c[nH]cn3)nc45)[C@H](O)[C@@H]6O,aa2ar,40 +CCC(CC)CNc4nc(NCCc1cn(CC)cn1)nc5n([C@@H]3C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]3O)cnc45,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(CNCc2ccccn2)cc3c4n5,aa2ar,40 +CN4CCC(CC(=O)Nc3cc(n1nc(C)cc1C)nc(c2ccc(C)o2)n3)CC4,aa2ar,40 +Nc5nc3n(CCc2cccc(c1cccnc1)c2)ncc3c6nc(c4ccco4)nn56,aa2ar,40 +Nc4nc(c2cccc(c1ccccc1)c2)cc5nc(c3ccco3)nn45,aa2ar,40 +Nc5nc(c1ccco1)c4ncn(Cc2cccc3ccccc23)c4n5,aa2ar,40 +COc4ccc(CCCN(C)c3cc2nc(c1ccco1)nn2c(N)n3)cc4,aa2ar,40 +Clc6cccc(CC(=O)Nc4nc2nn(CCc1ccccc1)cc2c5nc(c3ccco3)nn45)c6,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(CNN2CCC(=O)CC2)cc3c4n5,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(N)nc(C#CCN1CCSCC1)nc23)[C@H](O)[C@@H]4O,aa2ar,40 +COc4ccc(CC(=O)Nc3cc(c1nccs1)nc(c2ccc(C)o2)n3)cc4,aa2ar,40 +Cc4cc(C)n(c3cc(NC(=O)CN1CCCOCC1)nc(c2ccc(C)o2)n3)n4,aa2ar,40 +CN4CCC(Oc3cccc(c2cc(NC(C)=O)nc(n1nc(C)cc1C)n2)c3)CC4,aa2ar,40 +Cc1cccnc1CNC(=O)c3cc(c2ccccc2)nc(N)n3,aa2ar,40 +Nc5nc(N3CCN(Cc2cc1ccccc1nc2Cl)CC3)nc6nc(c4ccco4)nn56,aa2ar,40 +Nc5nc3n(CCN2CCc1ncncc1C2)ncc3c6nc(c4ccco4)nn56,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(NCc1cccc(Br)c1)ncnc23)[C@H](O)[C@@H]4O,aa2ar,40 +Nc5nc(c1ccco1)c4ncn(Cc3cc2OCOc2cc3Cl)c4n5,aa2ar,40 +CCNC(=O)[C@H]4C[C@H](n2cnc3c(N)nc(C#Cc1ccc(C=O)cc1)nc23)[C@@H](OC)[C@@H]4OC,aa2ar,40 +Nc3nc(OCCCCCc1ccccc1)nc4n(C2O[C@@H](CO)[C@H](O)[C@@H]2O)cnc34,aa2ar,40 +CCn5c(=O)[nH]c4nc(c3ccc(S(=O)(=O)N2CCN(Cc1ccc(Cl)cc1)CC2)cc3)[nH]c4c5=O,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(OCCN2CCOCC2)cc3c4n5,aa2ar,40 +Cc3ccc(c2cc(C(=O)NCc1cscn1)nc(N)n2)o3,aa2ar,40 +Nc3nc(C#CCC1CCCCC1)nc4n(C2O[C@H](CO)[C@@H](O)[C@H]2O)cnc34,aa2ar,40 +Nc4nc(c1ccco1)c3ncn(CCCc2ccccc2)c3n4,aa2ar,40 +Cc4ccc(c3nc(NC(=O)COc1cccc(C#N)c1)cc(c2nccs2)n3)o4,aa2ar,40 +CCCn3c(=O)c2nc(c1ccc(OCC(=O)NCCNC)cc1)[nH]c2n(CCC)c3=S,aa2ar,40 +Nc5ccc(CC(=O)Nc3nc1ccc(Cl)cc1c4nc(c2ccco2)nn34)cc5,aa2ar,40 +Nc4nc(NC[C@H]1CCCN1Cc2cccnc2)nc5nc(c3ccco3)nn45,aa2ar,40 +Cn5cc(CN1CCC[C@@H]1CNc4nc(N)n3nc(c2ccco2)nc3n4)c(Cl)n5,aa2ar,40 +Nc6nc(N4CCN3C[C@H](COc2ccc1ccccc1n2)CC[C@H]3C4)nc7nc(c5ccco5)nn67,aa2ar,40 +Cc3nc2sc1CCCCc1c2c(=O)n3CC#C,aa2ar,40 +Nc3nc(C#CC(O)C1(O)CCCCC1)cn4nc(c2ccco2)nc34,aa2ar,40 +CCNC(=O)[C@H]4OC(n2cnc3c(N)nc(C#CNCCc1ccc(F)cc1)nc23)[C@H](O)[C@@H]4O,aa2ar,40 +CCCn3c(=O)n(CCC)c2nc(c1ccc(OCC(=O)NCCN)cc1)[nH]c2c3=O,aa2ar,40 +CC(=O)N5CCN(Cc3cccc4c(=O)c2c(c1ccccc1)nc(N)nc2c34)CC5,aa2ar,40 +Nc4nc(NC[C@H]1CCCN1Cc2ccnc(Cl)c2)cc5nc(c3ccco3)nn45,aa2ar,40 +CN5CCN(C(=O)c4ccc3c(=O)c2c(c1ccccc1)nc(N)nc2c3c4)CC5,aa2ar,40 +Nc4nc(c1cccs1)c3nnn(Cc2ccccc2F)c3n4,aa2ar,40 +Nc4nc(c1ccco1)c3nnn(CC2CCCCC2)c3n4,aa2ar,40 +Cn3c(c1ccco1)nc4c(N)nc(C#CC2(O)CCCCC2)nc34,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3cccc(CN2CCCCCC2)c3c4n5,aa2ar,40 +Nc5nc(c1ccco1)c4nnn(Cc3ccc2[nH]ncc2c3)c4n5,aa2ar,40 +COc6cc(OC)cc(C(CNc3ncnc4n(C2O[C@H](C(=O)NC1CC1)[C@@H](O)[C@H]2O)cnc34)c5ccccc5C)c6,aa2ar,40 +CN(C[C@H]1CCCN1Cc2cc(C)on2)c5cc(N)n4nc(c3ccco3)nc4n5,aa2ar,40 +O=C(Cc1cccs1)Nc5nc3nn(CCc2ccccc2)cc3c6nc(c4ccco4)nn56,aa2ar,40 +COCc3cccc(CNC(=O)c2nc(N)nc(c1ccco1)n2)n3,aa2ar,40 +CCCCn1ncc3c1nc(N)n4nc(c2ccco2)nc34,aa2ar,40 +Nc5nc(c1ccco1)c4nnn(Cc3ccc2[nH]nnc2c3)c4n5,aa2ar,40 +Nc3cc(C(=O)N1CCSCC1)cc4nc(c2ccc(Br)o2)nn34,aa2ar,40 +Nc4nc(c1ccccc1)c3oc2ccccc2c3n4,aa2ar,40 +CN4CCN(CC(=O)Nc3cc(n1nc(C)cc1C)nc(c2nccs2)n3)CC4,aa2ar,40 +Nc3nc(c1cccs1)cc(c2ccco2)c3C#N,aa2ar,40 +COc5cccc(n3c(=O)n(Cc1c(F)cccc1F)c4cnc(NCCc2cccs2)nc34)c5,aa2ar,40 +Nc5nc(N3CCN2C[C@@H](CNc1ncccn1)CC[C@H]2C3)nc6nc(c4ccco4)nn56,aa2ar,40 +Nc6nc(N4CCN3C[C@@H](CN(Cc1ccccn1)Cc2ccccn2)CC[C@H]3C4)nc7nc(c5ccco5)nn67,aa2ar,40 +Nc4nc(c1ccco1)c3nnn(Cc2ccccn2)c3n4,aa2ar,40 +OC[C@H]5OC(n3cnc4c(NCc1cccc2ccccc12)ncnc34)[C@H](O)[C@@H]5O,aa2ar,40 +CC(C)CCn6cc4c(nc(NC(=O)Cc2ccc(c1ccccc1)cc2)n5nc(c3ccco3)nc45)n6,aa2ar,40 +CN5CCN(NCc4ccc3c(=O)c2c(c1ccccc1)nc(N)nc2c3c4)CC5,aa2ar,40 +Cc4noc(c2sc(NC(=O)C1CC1)nc2c3ccccc3)n4,aa2ar,40 +Nc3nc(C(=O)NCc1cccnc1)cc(c2ccco2)n3,aa2ar,40 +Nc3nc(OCCCCc1ccccc1)nc4n(C2O[C@@H](CO)[C@H](O)[C@@H]2O)cnc34,aa2ar,40 +Nc4nc(OCCc1c[nH]c2ccccc12)nc5n(C3O[C@@H](CO)[C@H](O)[C@@H]3O)cnc45,aa2ar,40 +CC(O)(C#Cc3cn2nc(c1ccco1)nc2c(N)n3)c4ccccc4,aa2ar,40 +COc3cccc(c2n[nH]c(Cc1cccc(Br)c1)n2)c3,aa2ar,40 +Oc1ccc(N(=O)=O)cc1\C=N\N=C(/S)Cc2ccccc2,aa2ar,40 +CN5CCCN(c4ccc3c(=O)c2c(c1ccccc1)nc(N)nc2c3c4)CC5,aa2ar,40 +Nc5nc(c1ccccc1)c4c(=O)c3ccc(CNN2CCCCCC2)cc3c4n5,aa2ar,40 +CCOC(=O)c2sc(NC(=O)c1ccco1)nc2c3ccccc3,aa2ar,40 +Nc3nc(C(=O)NCc1ccco1)cc(c2ccco2)n3,aa2ar,40 +CN(C[C@H]1CCCCN1Cc2cc(C)on2)c5nc(N)n4nc(c3ccco3)nc4n5,aa2ar,40 +Nc4nc(c1ccco1)c3nnn(Cc2cccnc2)c3n4,aa2ar,40 +Cn4c(=O)n(C)c3cc(c2ccc(COC(=O)Nc1cccs1)cc2)[nH]c3c4=O,aa2ar,40 +Cc4ccc(c3nc(NC(=O)CCc1ccccc1F)cc(c2nccs2)n3)o4,aa2ar,40 +CNC(=O)Cc4ccc(Nc2ncnc3n(C1O[C@H](CO)[C@@H](O)[C@H]1O)cnc23)cc4,aa2ar,40 +Clc5ccc4nc(NC(=O)CCCCC(=O)OCc1ccccc1)n3nc(c2ccco2)nc3c4c5,aa2ar,40 +Nc4nc(c1nccs1)c3cnn(Cc2ccccc2F)c3n4,aa2ar,40 +Nc5nc(NC[C@H]1CCCN1Cc3ccc2ccccc2n3)nc6nc(c4ccco4)nn56,aa2ar,40 +CCN(C(C)=O)c2ccc(OC)c3nc(NC(=O)c1cc[nH]c1)sc23,aa2ar,40 +Cn4c(=O)n(C)c3cc(c2ccc(COC(=O)Nc1ccco1)cc2)[nH]c3c4=O,aa2ar,40 +Nc3nc(c1ccccc1)nc(c2ccccc2)c3C#N,aa2ar,40 +Nc6nc(N4CCN3C[C@@H](COc1ncnc2ccccc12)CC[C@H]3C4)nc7nc(c5ccco5)nn67,aa2ar,40 +Nc2nc(Cl)nc3n(C1SC(CO)C(O)C1O)cnc23,aa2ar,40 +Nc4nc2n(CCCCc1ccccc1)ncc2c5nc(c3ccco3)nn45,aa2ar,40 +Nc3nc(OCCC1CCCCC1)nc4n(C2O[C@H](CO)[C@@H](O)[C@H]2O)cnc34,aa2ar,40 +CC(=O)NCCNc2[nH]c(c1ccccc1)nc3nc(C)c(C)c23,aa2ar,40 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2OCCOc2c3,fa7,41 +CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=N)cc1,fa7,41 +NC(=N)c4ccc(CNC(=O)Cn3c(c1cccc(N)c1)c(Cl)nc(NCCc2ccccc2)c3=O)cc4,fa7,41 +CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(Cc2ccccc2)cc3C(O)=O)c4F,fa7,41 +NC(=N)c4ccc3[nH]c(Cc2nc1ccccc1[nH]2)nc3c4,fa7,41 +CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(Oc2ccccc2)cc3,fa7,41 +CC(C)CNC(=O)c3ccc(c1ccccc1C(=O)Nc2ccc(C(N)=N)cc2)c(C(O)=O)c3,fa7,41 +CCCNC(=O)c3ccc(Oc2nc(Oc1cccc(C(N)=N)c1)c(F)c(N(C(C)C)C(C)C)c2F)c(C(O)=O)c3,fa7,41 +CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34,fa7,41 +CCOc3cc(OC1CCC(O)CC1)cc(C(Nc2ccc(C(N)=N)cc2)C(O)=O)c3,fa7,41 +CC(C)Nc3ccc(c1cc(N)cc(C(O)=O)c1)n(CC(=O)NCc2ccc(C(N)=N)cc2)c3=O,fa7,41 +NC(=N)c5ccc4ccc(CN(CCCN1CCOCC1)C(=O)c2cccc3ccccc23)cc4c5,fa7,41 +Oc3c(c2cccc(CNC(=O)Nc1ccsc1)c2)cccc3c5cc4c[nH]ccc4n5,fa7,41 +CCOc3cc(C(Nc1ccc(C(N)=N)cc1)C(=O)NCc2ccccc2)ccc3OCc4ccccc4,fa7,41 +COc5ccc(CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34)cc5OC,fa7,41 +CN1CCCC1CCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,fa7,41 +CNc3ccc(c1ccc(C(=O)N[C@@H](CC(C)C)C(O)=O)cc1C(O)=O)c(C(=O)Nc2cccc(C(N)=O)c2)c3,fa7,41 +Oc3c(c2cccc(CNC(=O)Nc1cccnc1)c2)cccc3c5cc4c[nH]ccc4n5,fa7,41 +CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(C(=O)NC2CC2)cc3C(O)=O)c4F,fa7,41 +CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccncc2)cc3C(O)=O)c4F,fa7,41 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+OC(=O)C[C@@H]3CCc4cc(OCCCOc2ccc1ncoc1c2)ccc34,ppard,97 +Cc3cc(OC/C=C(\C#Cc1ccc(C(F)(F)F)cc1)c2ccc(Br)cc2)ccc3OCC(O)=O,ppard,97 +CCCCCCCN(CCc1ccc(SC(C)(C)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F,ppard,97 +COC(=O)c1sccc1S(=O)(=O)Nc3ccc(Nc2ccccc2)cc3OC,ppard,97 +Cc5cc(OCc4nc(c2ccc(c1ccccc1)cc2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,ppard,97 +FC(F)(F)c3ccc(S(=O)(=O)CCNC(=O)c2ccc(c1ccccc1)cc2)nc3,ppard,97 +CCCc4c(OCCCOc2ccc1n(CC(O)=O)ccc1c2)ccc5cc(C(=O)c3ccccc3)ccc45,ppard,97 +Cc2cc(OCC(=C)COc1ccc(C(F)(F)F)cc1)ccc2OCC(O)=O,ppard,97 +CC(C)(Oc3ccc(OCCCCOc2ccc(Oc1ccc(F)cc1)cc2Cl)cc3)C(O)=O,ppard,97 +Cc2nc(c1ccc(C(F)(F)F)cc1)sc2C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3,ppard,97 +Cc4cc(OCc3nc(c2ccc(c1ccccc1)cc2)cs3)ccc4OCC(O)=O,ppard,97 +Cc1cc(CCC(O)=O)ccc1OCCCN(Cc2cccs2)c4nc3ccc(Cl)cc3s4,ppard,97 +CCC(Cc2ccc(OC)c(OCCc1ccc(C(F)(F)F)cc1)c2)C(O)=O,ppard,97 +Nc3nc(O)c2[nH]cc(CC1CCCS1)c2n3,pnph,98 +Nc3nc(O)c2[nH]cc(CC1CCCC1)c2n3,pnph,98 +Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,pnph,98 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+Cc4c(c2ccc(c1ccccc1F)cc2)nc3cnccc3c4C(O)=O,pyrd,15 +Clc4ccc(n2nc(C(=O)NCc1ccccc1)cc2C(=O)Nc3ccccc3)cc4,pyrd,15 +COc1ccccc1c5ccc2c(CCc4c2nc3ccc(F)cc3c4C(O)=O)c5,pyrd,15 +OC(=O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)COC3,pyrd,15 +OC(=O)c3c(O)c(c2ccc(c1ccccc1)cc2)nc4ccc(F)cc34,pyrd,15 +C/C(O)=C(\C#N)C(=O)Nc2ccc(c1ccccc1Cl)c(Cl)c2,pyrd,15 +Cc5c(n2cnc3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,pyrd,15 +OC(=O)c3c(O)c(c2ccc(Oc1ccccc1)cc2)nc4ccc(F)cc34,pyrd,15 +Cc1ccccc1c5ccc2c(CSc4c2nc3ccc(F)cc3c4C(O)=O)c5,pyrd,15 +C/C(O)=C(\C#N)C(=O)Nc2ccc(c1ccccc1)cc2,pyrd,15 +COc1ccccc1c3c(F)c(F)c(NC(=O)C2=C(C(O)=O)CCC2)c(F)c3F,pyrd,15 +Cc5c(c2cn(C)c3c(c1ccccc1)cccc23)nc4ccc(F)cc4c5C(O)=O,pyrd,15 +OC(=O)C3=C(C(=O)Nc2cc(Br)c(OCc1c(F)cccc1Cl)c(Br)c2)CCC3,pyrd,15 +COc3cccc(c2cc(F)c(NC(=O)C1=C(C(O)=O)CCC1)c(F)c2)c3,pyrd,15 +Cc4ccc(CNC(=O)c3cc(C(=O)Nc1ccccc1)n(c2ccc(Cl)cc2)n3)cc4,pyrd,15 +COc4ccc(n1nc(C(=O)NCC(C)C)cc1C(=O)Nc3ccc(C(=O)N2CCCC2)cc3)cc4,pyrd,15 +OC(=O)c4c3CS(=O)(=O)c2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pyrd,15 +OC(=O)C4=C(C(=O)Nc3ccc(c1cccc2ccccc12)cc3C(F)(F)F)CCC4,pyrd,15 +OC(=O)c4c3CS(=O)c2cc(c1ccccc1)ccc2c3nc5ccc(F)cc45,pyrd,15 +OC(=O)c2c(O)c(c1ccc(Cl)cc1)nc3ccc(Br)cc23,pyrd,15 +Cc4c(c2ccc1ccccc1c2)nc3ccc(F)cc3c4C(O)=O,pyrd,15 +COc3cccc(c2ccc(NC(=O)C1=C(C(O)=O)COC1)c(F)c2)c3,pyrd,15 +Cc4c(c2ccc(c1ccccc1F)cc2)nc3ccncc3c4C(O)=O,pyrd,15 +Cc3ccc(F)c(C(=O)n2nc(Nc1ccc(S(N)(=O)=O)cc1)nc2C)c3F,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NNC(=O)c1ccccc1O)c2c(=O)c34)cc5,cdk2,16 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(S(=O)(=O)CCCN2CCOCC2)cc3)n4,cdk2,16 +CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,cdk2,16 +O=C(Cc2ccc1ccccc1c2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,cdk2,16 +NC(=O)C5CCN(CC(=O)Nc3cccc4c2[nH]nc(C1CCCCC1)c2c(=O)c34)CC5,cdk2,16 +OCCOCCNS(=O)(=O)c4ccc(/N=C/c2c(O)[nH]c3ccc1ncsc1c23)cc4,cdk2,16 +Oc3[nH]c2ccc1ncsc1c2c3\C=N\c6ccc(S(=O)(=O)NN5Cc4ccccc4C=C5)cc6,cdk2,16 +O=C(Cc2ccc1ccccc1c2)Nc4cc(C3CC3)[nH]n4,cdk2,16 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(C(=O)NC2CCN(C)CC2)c(F)c3)ncc4F,cdk2,16 +COc5ccc(C(=O)NNC(=O)Nc3cccc4c2[nH]nc(c1ccc(OC)cc1)c2c(=O)c34)cc5,cdk2,16 +O=C(Cc1c[nH]c2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,16 +Nc3nc(Nc1ccc(S(N)(=O)=O)cc1)nc(OCC2CCCCC2)c3N=O,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NNC(=O)c1cccnc1)c2c(=O)c34)cc5,cdk2,16 +CNC(=O)c4ccc(Nc3nccc(c1cnc(C)n1CC2CC2)n3)cc4,cdk2,16 +NS(=O)(=O)c4ccc(N/C=c2\c(=O)[nH]c3ccc1ncccc1c23)cc4,cdk2,16 +NS(=O)(=O)c4ccc(Nc3cc(c2cccc(NS(=O)(=O)c1ccccc1)c2)[nH]n3)cc4,cdk2,16 +Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,cdk2,16 +COc1cccc(OC)c1CNC(=O)c4ccc3[nH]c(=O)/c(=N\Nc2ccc(S(N)(=O)=O)cc2)c3c4,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NN1CCN(C)CC1)c2c(=O)c34)cc5,cdk2,16 +O=C4NCCc5c(\C=c2/c(=O)[nH]c3cccc(C1CCNCC1)c23)[nH]cc45,cdk2,16 +COc1cc[nH]c1\C=c3/c(=O)[nH]c4ccc(F)c(C#C[C@@H]2CCCN2)c34,cdk2,16 +NCCn5cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c6nc(N)ncc56,cdk2,16 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCCc1c[nH]cn1)cc23)cc4,cdk2,16 +O=c2nc(NCc1ccccc1)s\c2=C/c3c[nH]c4ncccc34,cdk2,16 +Cc1nc(N)sc1c3ccnc(Nc2cccc(N(=O)=O)c2)n3,cdk2,16 +N[C@H](CNc3ncc(c2ccc1cnccc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,16 +CN5CCN(S(=O)(=O)c4ccc(n2nc(C(N)=O)c3ccc1[nH]ncc1c23)cc4)CC5,cdk2,16 +O=C(Nc1c[nH]nc1c3nc2ccccc2[nH]3)c4ccccc4,cdk2,16 +C/C(Nc1ccc(S(N)(=O)=O)cc1)=c3/c(=O)[nH]c4ccc(c2cnco2)cc34,cdk2,16 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(Oc1ccccc1)c23)cc4,cdk2,16 +Fc1cccc(F)c1NC(=O)Nc2c[nH]nc2c5nc4cc(CN3CCOCC3)ccc4[nH]5,cdk2,16 +CNC(=O)c4nn(C)c5c3nc(Nc2ccc(CN1CCN(C)CC1)cc2)ncc3CC(C)(C)c45,cdk2,16 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(C(=O)N2CCCN(C)CC2)cc3)ncc4F,cdk2,16 +C4CCC(Oc3nccc(c2cnc(Nc1ccccn1)s2)n3)CC4,cdk2,16 +OCCCC6CCN(c5ccc(Nc4ncc3ccc(=O)n(C1CC2CCC1C2)c3n4)cc5)CC6,cdk2,16 +CC(C)n3c(=O)ccc4cnc(Nc2ccc(N1CCN(C)CC1)cc2)nc34,cdk2,16 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCc1cccnc1)cc23)cc4,cdk2,16 +COc5ccc(c3[nH]nc4c2cccc(NC(=O)NN1CCCC1)c2c(=O)c34)cc5,cdk2,16 +CCn2c(c1nonc1N)nc3cnccc23,cdk2,16 +Cc4cc(c2[nH]nc3c1cccc(NC(N)=O)c1c(=O)c23)c(C)s4,cdk2,16 +NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(c1cnco1)cc23)cc4,cdk2,16 +COCCNS(=O)(=O)c5ccc(Nc4nccc(c2cnc3ccc(Sc1ccccc1)cn23)n4)cc5,cdk2,16 +CCCCOc2c(C(=O)c1ccco1)c[nH]c3nncc23,cdk2,16 +Nc3nc2ccc(C(=C)c1c(F)cccc1F)cn2c3C(=O)c4c(F)cccc4F,cdk2,16 +CC(C)(C)c3cnc(CSc2cnc(NC(=O)Cc1ccc(CNC(CO)CO)cc1)s2)o3,cdk2,16 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(C(=O)NC2CC2)cc3)n4,cdk2,16 +Nc4nc(O)c(Cc3nn2c(COc1ccc(Cl)cc1)nnc2s3)s4,cdk2,16 +O=C(Cc1ccccc1)Nc3ncc(C2CCC2)s3,cdk2,16 +O=C(Cc2ccc(Cc1cccs1)cc2)Nc4cc(C3CC3)[nH]n4,cdk2,16 +O=c1[nH]c(=O)c7c1c3c2ccccc2[nH]c3c6n5CCCCNCc4cccc(c45)c67,cdk2,16 +NC(=O)c3nn(c2ccc(N1CCOCC1)cc2)c5c3ccc4[nH]ncc45,cdk2,16 +COc1ccncc1c\2n[nH]c(=O)c/2=N\Nc3ccccc3,cdk2,16 +NCCSc2cc(c1ccc[nH]1)c4c(=O)[nH]c3ccc(F)c2c34,cdk2,16 +COc4ccc3cnc(Nc2ccc(N1CCC(N)C1)cc2)nc3c4C5CCCC5,cdk2,16 +CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(S(=O)(=O)Cc2ccccc2)cc3)n4,cdk2,16 +OCC2CCc1cccc6c1n2c7c4[nH]c3cc(F)ccc3c4c5c(=O)[nH]c(=O)c5c67,cdk2,16 +C[C@@H]1C[C@H]4CN1CCn3nc2c(cccc2c3O)c6nc5c(O4)cccc5nc6O,cdk2,16 +O=C(Cc1cccc2ccccc12)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,cdk2,16 +CC(C)(C)c3cnc(CSc2cnc(NCC1CCNCC1)s2)o3,cdk2,16 +CNC(=O)c4ccc(Nc3nccc(c2cnc(C1CC1)n2C(C)C)n3)cc4,cdk2,16 +CC(=O)Nc3ncc(SCc2ncc(CC1CCCCC1)o2)s3,cdk2,16 +CC(C)c3n[nH]c4c2cccc(NC(=O)CN1CCC(C(N)=O)CC1)c2c(=O)c34,cdk2,16 +CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3CCCCC3=O)cc4,cdk2,16 +NC(=O)Nc3cccc4c2[nH]nc(c1ccco1)c2c(=O)c34,cdk2,16 +CN(C)S(=O)(=O)c5ccc(Nc3cc(NC1CCC(N)CC1)nc4c(C2CCCC2)cnn34)cc5,cdk2,16 +CC(C)C(=O)Nc2ncc(S(=O)(=O)Cc1ncc(C(C)(C)C)o1)s2,cdk2,16 +NC5CCC(Nc4nc(NCC1CC1)c3ncn(C2CCCC2)c3n4)CC5,cdk2,16 +CCc3nc(O)c2c(CC)nn(c1c(Cl)cc(Cl)cc1Cl)c2n3,cdk2,16 +CC(=O)Nc2ncc(SCc1ncc(C(C)(C)C)o1)s2,cdk2,16 +NCC6CCN(CC(=O)Nc4cccc5c3[nH]nc(c2ccc(N1CCOCC1)cc2)c3c(=O)c45)CC6,cdk2,16 +Cc2nnc3sc(Cc1sc(N)nc1O)nn23,cdk2,16 +COc3ccc(c\1n[nH]c(=O)c/1=N\Nc2cccc(OC)c2)cc3,cdk2,16 +Oc5ccc(c3nc2[nH]nc(NC(=O)C1CC1)c2cc3c4ccccc4)cc5,cdk2,16 +O=C(Cc2ccc1ncccc1c2)Nc4ncc(C3CCC3)s4,cdk2,16 +NC(=O)c2nn(c1ccccn1)c4c2CCc3n[nH]cc34,cdk2,16 +Cc3cc(C)cc(Nc2nccc(c1nc(C)cs1)n2)c3,cdk2,16 +NS(=O)(=O)c4ccc(Nc3nc(OCC1CCCCC1)c2[nH]cnc2n3)cc4,cdk2,16 +C[C@H](C(=O)Nc2cc(C1CC1)n[nH]2)c4ccc(N3CC[C@@H](O)C3=O)cc4,cdk2,16 +O=c1[nH]c(=O)c6c1c3c2ccccc2ccc3c5[nH]c4ccccc4c56,cdk2,16 +COc3ccc2[nH]c(=O)\c(=C/c1cnc[nH]1)c2c3,cdk2,16 +COc1cc[nH]c1\C=c3/c(=O)[nH]c4ccc(F)c(C#CC2(O)CCNCC2)c34,cdk2,16 +O=C(Nc1ccccc1)Nc3ncc(C2CCC2)s3,cdk2,16 +COc3cccc(CC(=O)Nc2cc(C1CC1)[nH]n2)c3,cdk2,16 +CCCCc2c(c1ccc(O)cc1)[nH]c3nccnc23,cdk2,16 +C5COc4ccc(Nc3nccc(c1cnn2ncccc12)n3)cc4OC5,cdk2,16 +CC(C)Nc2cc(NC1CCC(N)CC1)nc3c(C#N)cnn23,cdk2,16 +Cn6ccc7ccc5c3[nH]c2cc(OCc1ccccc1)ccc2c3c4c(=O)[nH]c(=O)c4c5c67,cdk2,16 +CNC(=O)CN4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)CC4,cdk2,16 +NC(=O)c2nn(C1CCCCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,cdk2,16 +O=c2nc(NCc1cccs1)s\c2=C/c4ccc3ncccc3c4,cdk2,16 +CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2ccncc2)nc(O)c34,cdk2,16 +Cc3cnc(Nc1cccc2OCCOc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,cdk2,16 +CC(C)n1c(C)ncc1c4nc(Nc3ccc(N2CCOCC2)cc3)ncc4F,cdk2,16 +NS(=O)(=O)c4ccc(Nc2cc(OC1CCCCC1)nc3ncnn23)cc4,cdk2,16 +O=C(Cc2ccc(c1ccncc1)cc2)Nc4n[nH]c5ccc(N3CCCS3(=O)=O)cc45,cdk2,16 +CC(C)C(=O)Nc2ncc(S(=O)Cc1ncc(C(C)(C)C)o1)s2,cdk2,16 +NS(=O)(=O)c4ccc(N/N=c2\c(=O)[nH]c3ccc(C(=O)NCc1ccncc1)cc23)cc4,cdk2,16 +COc4ccc3cnc(Nc2ccc(N1CCCCC1)cc2)nc3c4C5CCCC5,cdk2,16 +CC5=C(C(=O)Nc1cccc(N(=O)=O)c1)C(c2ccc(O)cc2O)NC(Nn4c(=S)s/c(=C/c3ccco3)c4=O)=N5,cdk2,16 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Nc2ccccc2)nc3c45,cdk2,16 +CO[C@@H](C(=O)N4Cc3[nH]nc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3C4)c5ccccc5,cdk2,16 +O=C(Nc2n[nH]c3cc(c1ccc[nH]1)ccc23)C4CC4,cdk2,16 +CC(=O)Nc4nc(Cc2nnc(SCC(=O)N/N=C/c1ccccc1)n2NC(=O)c3ccc(Cl)cc3)cs4,cdk2,16 +Nc3nc2ccc(C(=O)c1c(F)cccc1F)cn2c3C(=O)c4cccs4,cdk2,16 +Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Cc2ccccc2)nc3c45,cdk2,16 +OC4CCC(c1n[nH]cc1c3ccnc(NC2CCCC2)n3)CC4,cdk2,16 +CCn1c(c(nc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,fabp4,17 +c1ccc(cc1)c2cc([nH]c2c3ccccc3)c4ccccc4c5cccc(c5)OCC(=O)O,fabp4,17 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+C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,hdac2,22 +ONC(=O)/C=C/C2CCC(c1ccc(O)cc1)CC2,hdac2,22 +O=C(CCCCCNC(=O)c2cc1ccccc1[nH]2)c3ncco3,hdac2,22 +ONC(=O)\C=C\c2ccc(CNC(=O)c1cccnc1)cc2,hdac2,22 +C[C@H]3NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC3=O,hdac2,22 +ONC(=O)\C=C\c2ccc(c1cccs1)cc2,hdac2,22 +ONC(=O)CCCCCC(Oc2cccc(Oc1ccccc1)c2)C(=O)Nc3ccccc3,hdac2,22 +CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nnnn3C,prgr,23 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(Cc2ccccc2)c3c45,prgr,23 +Cn1c(C#N)ccc1c3ccc2C(=N\O)/CC(C)(C)c2c3,prgr,23 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1OC(c2cccc(Cl)c2)c3c45,prgr,23 +C[C@@H]6C[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(c3ccncc3)cc4)C[C@]5(C)[C@H]6C(=O)C7CC7,prgr,23 +COc4cccc(CC2CCCC3C(C=O)NN(c1ccc(F)cc1)C23)c4,prgr,23 +COc7ccc(c6ccc([C@H]5C[C@@]1(C)[C@@H](C[C@@H](C)[C@@H]1C(=O)C2CC2)[C@@H]4CCC3=CC(=O)CCC3=C45)cc6)cn7,prgr,23 +CC3(C)OC(=O)Nc2ccc(c1cc(F)cc(Cl)c1)cc23,prgr,23 +CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc3ccc2C(=O)OCc2c3)c4ccccc4,prgr,23 +CC3Nc2ccc(c1sc(C#N)cc1C)cc2C(C)(C)O3,prgr,23 +CC(N(CC1CCCCC1)c2ccc(C#N)c(Cl)c2)c3nncn3C,prgr,23 +CN(C)c6ccc([C@H]4C[C@@]1(C)[C@@H](CC[C@@]1(O)C#Cc2cccnc2)[C@@H]5OCC3=CC(=O)CCC3=C45)cc6,prgr,23 +CC#C[C@]6(O)CC[C@H]5[C@@H]2CCC1=CC(=O)CCC1=C2[C@@H](c4ccc(N(C)C(=O)Nc3ccc(Cl)cc3)cc4)C[C@@]56C,prgr,23 +Oc3nc2ccc(c1cc(F)cc(C#N)c1)cc2n3C4CCC4,prgr,23 +CC2CCN(C(=O)c1ccc(Cl)c(Cl)c1)N=C2c3ccccc3,prgr,23 +CN3C[C@@H](N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)CC3=O,prgr,23 +CC4C(=O)C(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2cccc(F)c2)c3c45,prgr,23 +Fc5cc(C#N)cc(c4ccc3NC(=O)COC(c1cccs1)(c2cccs2)c3c4)c5,prgr,23 +CC3Nc2ccc(c1csc(C#N)c1)cc2C(C)(C)O3,prgr,23 +CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(c2ccc(Br)nc2)c3c45,prgr,23 +SC3=Nc2ccc(c1cccc(Cl)c1)cc2C34CCC4,prgr,23 +CCC(=O)[C@@]4(C)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2CC[C@@]34C,prgr,23 +CC2=CC(C)(C)Nc3ccc(c1cc(F)cc(N(=O)=O)c1)cc23,prgr,23 +CN2C(=S)OC(C)(C)c3cc(Nc1ccc(Br)cc1)ccc23,prgr,23 +CC3Oc1ccc(Cl)cc1c4ccc2NC(C)(C)C=C(C)c2c34,prgr,23 +CC3(C)OC(S)=Nc2ccc(c1cncc(Br)c1)cc23,prgr,23 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+CSCC[C@H](NC(=O)c4ccc(NCc1cncn1Cc3ccc(c2ccccc2)cc3)cc4c5ccccc5)C(O)=O,fnta,28 +COc4cccc(c1cc(C#N)ccc1COC(c2ccc(C#N)cc2)c3cncn3C)c4,fnta,28 +Cn1cncc1C(OCc3ccc(C#N)c(N2CCOCC2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,28 +Cn1cncc1C(OCc3ccc(C#N)c(NCCc2ccccc2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fnta,28 +O=C1C3CCN1C5CCc6ccc(Oc4cc(Cn2cncc2CN3)ccc4C#N)cc56,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2C#CCCc3ccccc3)c4ccc(C#N)cc4,fnta,28 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(Cn2cncc2Cc3ccc(C#N)cc3)cnc45,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)nc2c3cccc(OC(F)(F)F)c3)c4ccc(C#N)cc4,fnta,28 +CSCC[C@H](NC(=O)c2ccc(NCc1cccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1CN5CC(N(Cc3cc2nsnc2cc3Cl)S(=O)(=O)c4ccccn4)Cc6cc(C#N)ccc56,fnta,28 +O=C1C3CCN1c5cccc6ccc(Oc4cc(Cn2cncc2CCN3)ccc4C#N)cc56,fnta,28 +CN(C)CCS(=O)(=O)N3Cc1cc(C#N)ccc1N(Cc2c[nH]cn2)C[C@H]3Cc4ccccc4,fnta,28 +Cn1cncc1C(O)(c2ccc(Cl)cc2)c5ccc4c(=O)c(C#N)cn(c3cccc(Cl)c3)c4c5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\n1ccnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +O=C1C3CCN1c5cccc6ccc(Oc4cc(Cn2cncc2CN3)ccc4C#N)cc56,fnta,28 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\Cc1cccn(=O)c1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +N[C@@H](CS)CNc2cccc(Oc1cccc(C(O)=O)c1)c2,fnta,28 +Clc4cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)cn3)c4,fnta,28 +CSCC[C@H](NC(=O)c3cccc(CN(Cc1ccc(C#N)cc1)Cc2c[nH]cn2)c3)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cnccc1Cl)cc2c3ccccc3C)C(O)=O,fnta,28 +O=S(=O)(N3Cc1cc(C#N)ccc1N(Cc2c[nH]cn2)C[C@H]3Cc4ccccc4)c5ccccc5,fnta,28 +Cc1ccccc1c4cc(C(OCc2cc(Cl)nc(Cl)c2)c3cncn3C)ccc4C#N,fnta,28 +CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cn(C)cn4,fnta,28 +Cn1cncc1CN(C2CCCCC2)c5ccc(C#N)c(c3cccc4ccccc34)c5,fnta,28 +O=C(N(Cc1nncn1Cc2ccc(C#N)cc2)c4ccc(Oc3ccccc3)cc4)c6ccc5ccccc5n6,fnta,28 +Cn1cncc1CN(CCN(Cc2ccccc2)S(=O)(=O)c3ccccc3)c4ccc(C#N)cc4,fnta,28 +CSCC[C@@H](NC(=O)[C@H]2Cc1ccccc1CN2C[C@H](NC(=O)[C@H](N)CS)C(C)C)C(O)=O,fnta,28 +CCC4(c3cccc(Oc2cc(Cn1ccnc1)ccc2C#N)c3)CCCCN(C(C)=O)C4,fnta,28 +CS(=O)(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)CC3CCc4ccccc4,fnta,28 +Cn1cncc1C(OCc2ccc(C#N)cc2c3cccc4ccccc34)c5ccc(C#N)cc5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)c2cncnc2)cc3c4ccccc4C)C(O)=O,fnta,28 +O=C2Nc5cccc6ccc(Oc4cc(Cn1cncc1CN[C@@H]2Cc3cccs3)ccc4C#N)cc56,fnta,28 +Clc6cccc(N5CCN(Cc1cncn1Cc4ccc(C#N)c(Oc3ccc2ccccc2c3)c4)CC5=O)c6,fnta,28 +Clc6ccc5C(=C3CCN(C(\NC#N)=N/c2ccc1OCOCc1c2)CC3)c4ncc(Br)cc4CCc5c6,fnta,28 +CSCC[C@H](NC(=O)c4cccc(CN(Cc1ccc(C#N)cc1)Cc2cncn2Cc3ccc(C#N)cc3)c4)C(O)=O,fnta,28 +O=C(Cc1cncn1Cc2ccc(C#N)cc2)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,28 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSc3ccccc3,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(Cc1ccccc1)Cc2cscn2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn1cncc1C(O)(CN4CCC(C#N)=C(c2cccc3ccccc23)C4)c5ccc(C#N)cc5,fnta,28 +O=C1CN3CCN1Cc5cc(Oc4cc(Cn2cncc2C3)ccc4C#N)ccc5C#CC6CCCCC6,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(C(=O)c1ccccc1)c2cccnc2)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn4c(CNCc1cncn1Cc2ccc(C#N)cc2)c(c3cccc(Cl)c3)cc(C#N)c4=O,fnta,28 +CC6(C)OCC(Cc2ccc3Oc5cc(Cn1cncc1CN4CCN(Cc2c3)C(=O)C4)ccc5C#N)O6,fnta,28 +Clc5cccc(CN4CC[C@H](N(CCCc1ccccc1)Cc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,28 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSc3ccncc3,fnta,28 +CC(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)CC3Cc4cccc5ccccc45,fnta,28 +Cn1cncc1C(OCc3nc(N2CCC(O)CC2)c(C#N)cc3c4cccc(Cl)c4)c5ccc(C#N)cc5,fnta,28 +Cn1cncc1CN4CC(N(Cc2ccccc2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fnta,28 +CN4CCN(c3nc(COC(c1ccc(C#N)cc1)c2cncn2C)ccc3C#N)CC4,fnta,28 +OC(=O)c4cccc(Oc3cccc(N(Cc1c[nH]cn1)Cc2c[nH]cn2)c3)c4,fnta,28 +CSCC[C@H](NC(=O)C4=C(c1ccccc1C)CN(C(=O)N(Cc2ccccc2)Cc3cncs3)CC4)C(O)=O,fnta,28 +CCOC(=O)CN2C(=O)N(CCCc1cncn1C)C(=O)C2(C)c3cccc4ccccc34,fnta,28 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)NC2CCCCC2)CC3)cc4)c5ccccc5,fnta,28 +Cc1ccccc1c5cc(C(OCc2cccc3cccnc23)c4cncn4C)ccc5C#N,fnta,28 +N#Cc5ccc(Cn1cncc1Cn4cc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,28 +Cc1ccccc1CN5Cc2ccccc2CC(NCc3cncn3Cc4ccc(C#N)cc4)C5=O,fnta,28 +CSCC[C@H](NC(=O)CN2C(=O)N(Cc1c[nH]cn1)C(=O)C2(C)c3cccc4ccccc34)C(O)=O,fnta,28 +CC(C)(C)[C@H](NCCCc1c[nH]cn1)C(=O)N3Cc2ccccc2C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O,fnta,28 +CCOc4cccc(c1cc(C#N)ccc1C#CC(O)c2cncn2Cc3ccc(C#N)cc3)c4,fnta,28 +Cn1cncc1Cn5cc(C(=O)N2CCOCC2)c(c3cccc4ccccc34)c5,fnta,28 +CN(C)CCCC/N=C(/NC#N)N4CCC(=C2c1ccc(Cl)cc1CCc3cc(Br)cnc23)CC4,fnta,28 +Brc5cccc(CN4CCc1ccccc1C(NCc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1c[nH]cn1)cc2c3ccccc3C)C(O)=O,fnta,28 +Clc5cccc(CN4CC[C@H](N(CCN1CCOCC1)Cc2cncn2Cc3ccc(C#N)cc3)C4=O)c5,fnta,28 +Cn1cncc1C(OCc4ccc3n(C)c(=O)cc(c2cccc(Cl)c2)c3c4)c5ccc(C#N)cc5,fnta,28 +CSCC[C@H](NC(=O)c2ccc(\C=C\c1cncnc1)cc2c3ccccc3C)C(O)=O,fnta,28 +Cn1cncc1C(O)(C#Cc2ccc(C#N)cc2c4ccc3OCOc3c4)c5ccc(C#N)cc5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(CN(CCC1CCCCC1)Cc2ccccc2)cc3c4ccccc4C)C(O)=O,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Cc1ccn(=O)cc1)CC2)c3ncc(Br)cc3C=Cc4c5,fnta,28 +CSCC[C@H](NC(=O)[C@@H]2Cc1ccccc1CN2C(=O)[C@@H](NC(=O)c3c[nH]cn3)C(C)C)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)C4=C(c1ccccc1C)CN(C(=O)OC(CCC2CCCCC2)c3cncs3)CC4)C(O)=O,fnta,28 +CSCC[C@H](NC(=O)c2ccc(CN[C@H](CO)C1CCCCC1)cc2c3ccccc3C)C(O)=O,fnta,28 +CS(=O)(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)CC3CNC(=O)c4ccccc4,fnta,28 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\Cc1ccccn1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CSCCC(NC(=O)CN2C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c1ccccc1)c3ccccc23)C(O)=O,fnta,28 +Cn1cncc1Cn6cc(C(=O)c3ccc(Oc2ccccc2)cc3)c(c4cccc5ccccc45)c6,fnta,28 +OC(=O)CC(N(CCc1ccc(F)cc1)Cc3ccc(Oc2ccccc2)cc3)c4c[nH]cn4,fnta,28 +Clc5ccc4C(=C2CCN(C(/NC#N)=N\CCc1ccncc1)CC2)c3ncc(Br)cc3CCc4c5,fnta,28 +CSCC[C@H](NC(=O)c3ccc(\C=C\c1cncc2ccccc12)cc3c4ccccc4C)C(O)=O,fnta,28 +Cn4c(=O)cc(c1cccc(Cl)c1)c5cc(Cn2cncc2Cc3ccc(C#N)cc3)ccc45,fnta,28 +CSCC[C@@H](NC(=O)[C@H]3C[C@@H](Oc1cccc2ccccc12)CN3CC=C[C@@H](N)CS)C(O)=O,fnta,28 +CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NCc3c[nH]cn3,fnta,28 +N#Cc5ccc(Cn1cncc1COCc2ccc(C#N)cc2c4cccc3OCOc34)cc5,fnta,28 +CCSc1ncccc1C(=O)N4CC[C@H](NCc2cncn2Cc3ccc(C#N)cc3)C4,fnta,28 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+CN(CCCc2ccc1OCOc1c2)c5nc(NCCc3ccc(O)cc3)nc(N4CCNCC4)n5,esr2,60 +CC[C@@]25CCC(=O)C(c1ccccc1)=C2c4ccc3[nH]ncc3c4C5,esr2,60 +Oc1ccc5c(c1)sc6c2cc(O)ccc2n(Cc4ccc(OCCN3CCCCCC3)cc4)c56,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4C[C@H]3CCCC[C@H]3C4)cc5)cc6,esr2,60 +C[C@H]4[C@H](c1ccc(O)cc1)[C@H](c3ccc(OCCN2CCCCCC2)cc3)Oc5ccc(O)c(F)c45,esr2,60 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccc3)CC4)n5,esr2,60 +CCCCN(C)C(=O)CCCCCCCCCCS[C@H]4C1C(CC[C@@]2(C)C1CC[C@@H]2O)c3ccc(O)cc3C4=O,esr2,60 +CCCC[C@@]25CCC(=O)C(c1cccs1)=C2c4ccc3[nH]nnc3c4C5,esr2,60 +Oc5ccc(C4=C(c2ccc(OCCN1CCCCC1)cc2)c3ccc(F)cc3OCC4)cc5,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN4CCC3(CCCC3)CC4)cc5)cc6,esr2,60 +Oc4ccc(c2c(c1ccccc1)[nH]c3ccccc23)cc4,esr2,60 +Oc5ccc4[C@@H](c2ccc(SCCN1CCCCC1)cc2)[C@@H](c3ccccc3)COc4c5,esr2,60 +Cc4c(c1ccc(O)cc1)n(Cc3ccc(OCCN2CCCCC2)cc3)c5ccc(O)cc45,esr2,60 +CCCCC24CCC(=O)C(c1ccccc1)=C2c3ccc(O)cc3C4,esr2,60 +Oc5ccc4c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c3ccsc3)sc4c5,esr2,60 +Oc5ccc4C(c2ccc(OCCN1CCCC1)cc2)N(Cc3ccccc3)CCc4c5,esr2,60 +CSc2c(c1ccc(O)cc1)c(=O)c3ccc(O)cc23,esr2,60 +C[C@]34CCc1c(sc2cc(O)ccc12)[C@@H]3CC[C@@H]4O,esr2,60 +Oc4ccc(c2nn1c(C(F)(F)F)cc(C(F)(F)F)nc1c2c3ccc(O)cc3)cc4,esr2,60 +Oc4ccc3c(c1cccc2c(O)cccc12)noc3c4,esr2,60 +Oc5ccc4C=C(c1ccccc1)C(c3ccc(OCCN2CCCC2)cc3)Oc4c5,esr2,60 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccn3)CC4)n5,esr2,60 +Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,esr2,60 +Oc3ccc(n2cnc1cc(O)cc(O)c1c2=S)cc3,esr2,60 +Oc6cccc(N2CCc1cc(O)ccc1C2c5ccc(N4CCN(C3CCCC3)CC4)cc5)c6,esr2,60 +CC34CC[C@H]1C(CCc2cc(O)ccc12)[C@@H]3CCC4=O,esr2,60 +Oc3ccc(c2coc1cc(O)cc(O)c1c2=S)cc3,esr2,60 +Oc3ccc(C2CCc1cc(O)ccc1N2)cc3,esr2,60 +Oc3ccc(c1noc(C(F)(F)F)c1c2ccccc2)cc3,esr2,60 +OC(=O)\C=C\c5ccc(Oc3c(c1ccccc1)c(C2CC2)cc4cc(O)ccc34)cc5,esr2,60 +Oc5cccc([C@H]2Sc1cc(O)ccc1O[C@H]2c4ccc(OCCNC3CCCCCC3)cc4)c5,esr2,60 +CS(=O)(=O)C5CCC(c2ccc1cc(O)ccc1c2Oc4ccc(OCCN3CCCCC3)cc4)=CC5,esr2,60 +Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C3CCCC3)CC4)cc5)cc6,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN3CC4CC3CO4)cc5)cc6,esr2,60 +Oc4ccc(c3c(c1ccccc1)c2cc(O)cc(O)c2c3=O)cc4,esr2,60 +CC(CCc1ccc(O)cc1)NC(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,esr2,60 +CCN2CC(c1ccc(O)cc1)Cc3ccc(O)cc23,esr2,60 +Oc5ccc([C@H]2Sc1cc(O)ccc1S[C@H]2c4ccc(OCCN3CCCC3)c(Br)c4)cc5,esr2,60 +Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C(=O)c3ccncc3)CC4)cc5)cc6,esr2,60 +Oc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc(c3ccccc3)cc4)sc5c6,esr2,60 +Oc5ccc(C2=Cc1cc(O)ccc1C24C(=O)c3ccccc3C4=O)cc5,esr2,60 +C[C@H]2CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O2,esr2,60 +Oc6ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c5ccc(OCCN3C4CCC3CC4)cc5)cc6,esr2,60 +C[C@]45CC[C@H]1[C@@H](CC=C2[C@H]3CC=C[C@@]12CC[C@@H]3O)[C@@H]4CC[C@@H]5O,esr2,60 +CCC4=C(c1ccc(O)cc1)C(C(=O)Nc3ccc(OCCN2CCCCC2)cc3)c5cc(O)ccc45,esr2,60 +Oc5ccc4O[C@@H](c2ccc(OCCN1CCCCC1)cc2)[C@@H](c3cccs3)Sc4c5,esr2,60 +Oc5ccc(C1=c4ccc3=CC=CC(C1CCc2ccccc2)n34)cc5,esr2,60 +Oc5ccc([C@H]2Sc1cc(O)ccc1O[C@H]2c4ccc(CCCN3CCCCC3)cc4)cc5,esr2,60 +CC(C)N(CCOc3ccc(C(=C1CCCCC1)c2ccc(O)cc2)cc3)C(C)C,esr2,60 +C[C@]45CC[C@H]2[C@@H](CC[C@H]1[C@H]3CCC[C@]12CC[C@@H]3O)[C@@H]4CC[C@@H]5O,esr2,60 +Oc4ccc(C3CN(CC1CC1)c2cc(O)ccc2C3)cc4,esr2,60 +Cc7ccc(S(=O)(=O)N6Cc5ccc([C@]4(O)CC[C@H]3[C@@H]2CCc1cc(O)ccc1[C@H]2CC[C@@]34C)cc5C6)cc7,esr2,60 +Oc4ccc3c(Cc1ccccc1)c(c2ccc(Cl)cc2)c(=O)oc3c4,esr2,60 +Oc4ccc3C(CC1CCCCC1)N(c2ccccc2)CCc3c4,esr2,60 +Oc4cc(c1ccoc1)c3oc(c2ccc(O)c(F)c2)nc3c4,esr2,60 +Oc4ccc([C@H]3Oc1ccc(O)cc1[C@H]2CC(=O)CC[C@H]23)cc4,esr2,60 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(C(=O)N3CCOCC3)CC4)n5,esr2,60 +NC\C(=C\F)c1cccc(C(F)(F)F)c1,aofb,61 +C#CCNC1CCc2ccccc12,aofb,61 +CN(C(=O)c2cc1ccccc1n2C)c3ccccc3,aofb,61 +FC(F)(F)CCCOc2ccc1C(=O)CCc1c2,aofb,61 +C2CN=C(COc1ccccc1)N2,aofb,61 +Oc3ccc(c2coc1cc(O)ccc1c2=O)cc3,aofb,61 +Cc4c(C)c3ccc(OCc2cc(C1CC1)on2)cc3oc4=O,aofb,61 +C1Cc2c(C=N1)[nH]c3ccccc23,aofb,61 +CN(CCc1ccccc1)C(=O)c3cc2ccccc2n3C,aofb,61 +NC(=S)N2NC1=C(CCCC1)C2c3ccco3,aofb,61 +Cc3c(C)c2ccc(OCc1ccccn1)cc2oc3=O,aofb,61 +COc1ccc2c(c1)[nH]c3c(C)nccc23,aofb,61 +CC(C)c3nc(COc2ccc1c(C)c(C)c(=O)oc1c2)cs3,aofb,61 +COCC(O)COc2ccc(OCc1cccc(C(F)(F)F)c1)cc2C(C)=O,aofb,61 +CCCCOc2ccc(C1CNCCS1)cc2,aofb,61 +C3CN=C(c2cc1ccccc1o2)N3,aofb,61 +C[C@@H](N3CCc2cc(OCc1cccc(F)c1)ccc2C3)C(N)=O,aofb,61 +FC(F)(F)c4ccc(c3cc2c(=O)c1ccccc1c2nn3)cc4,aofb,61 +Brc2cccc3c1CCNCc1[nH]c23,aofb,61 +CN(Cc1ccccc1)C(=C)c2ccc[nH]2,aofb,61 +COc3cccc(c2csc(N/N=C(\C)c1ccncc1)n2)c3,aofb,61 +S=C3COC(c2ccc(OCc1ccccc1)cc2)=NN3CCC#N,aofb,61 +Cc4cc3c(=O)c2ccc(OCc1ccccc1)cc2c3nn4,aofb,61 +CC(Cc2cccc(OC(=O)N(C)C1CCCCC1)c2)N(C)CC#C,aofb,61 +CCc3ccc(CCOc2ccc(CC1SC(=O)N=C1O)cc2)nc3,aofb,61 +NC(=O)[C@@H]1CCCN1Cc3cc(=O)oc4cc(OCc2ccccc2)ccc34,aofb,61 +COc3cccc(c2csc(N/N=C/c1cccs1)n2)c3,aofb,61 +Fc3nc(F)c(F)c(NC(=O)c2cc1ccccc1oc2=O)c3F,aofb,61 +CCC[C@@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,nram,62 +CCC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,nram,62 +CCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N,nram,62 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,nram,62 +CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,nram,62 +C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CC=CCO2,nram,62 +CO[C@@H](C=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1/C=C\C,nram,62 +CC(=O)Nc1ccc(C(O)=O)cc1NC(N)=N,nram,62 +CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,nram,62 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,nram,62 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,nram,62 +CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,nram,62 +CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(O)=O)C[C@H]1NC(N)=N,nram,62 +CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,nram,62 +CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,nram,62 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,nram,62 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,nram,62 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+CCn3c1ncccc1c(=O)n(C)c4ccc(c2cc[nH]c2)nc34,hivrt,72 +Cc4cn(C3CC(n2c(=O)c(C)cn(C1CC(N=N#N)C(CO)O1)c2=O)C(CO)O3)c(=O)[nH]c4=O,hivrt,72 +CC(C)=CCOc2cc(NC(=S)c1ccoc1C)ccc2Cl,hivrt,72 +Cc3nc(CCCCCCC(O)c1ccccc1)n4nc(n2ccnc2)ccc34,hivrt,72 +CCn3c1ncccc1c(=O)n(C)c4ccc(c2ccsc2)nc34,hivrt,72 +Clc4ccc3NC(=O)NC(C#Cc1ccco1)(C2CC2)c3c4,hivrt,72 +CC1Cn3c(S)nc4cc(Cl)cc(CN1CC2CC2)c34,hivrt,72 +CCCOC(C#CC1CC1)(c2cc(CC)c(C)nc2O)C(F)(F)F,hivrt,72 +Clc1ccccc1C(=O)CCNC(=S)Nc2ccc(Br)cn2,hivrt,72 +C[C@H]5Oc4c1C=CC(C)(C)Oc1c3c(c2ccccc2)cc(=O)oc3c4[C@@H](O)[C@@H]5C,hivrt,72 +CCn3c2nc(c1ccco1)ccc2n(C)c(=O)c4cccnc34,hivrt,72 +CCn3c1ncccc1n(C)c(=O)c4cc(COc2ccncc2)cnc34,hivrt,72 +CCc3cc(NCc2nc1CCCc1cc2OC)c(O)nc3C,hivrt,72 +Nc2cccc(Sc1cc(Cl)cc(Cl)c1)c2C#N,hivrt,72 +CC2CN(C1CC(N=N#N)[C@@H](CO)C1)C(=O)NC2=O,hivrt,72 +CCc3c(Sc1cc(C)cc(C)c1)n(C/C=C/c2ccco2)c(=O)[nH]c3=O,hivrt,72 +O=C4N1CCSC1(c2cccc3ccccc23)c5ccccc45,hivrt,72 +Oc1ncccc1C(OCc2ccccc2)(C#Cc3ccccc3)C(F)(F)F,hivrt,72 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+COc3ccc2[nH]cc(CC/N=C(\S)Nc1ccc(Br)cn1)c2c3,hivrt,72 +CCn2c1cnccc1n(C)c(=O)c3cccnc23,hivrt,72 +CCc3cc(CCc2nc1ccccc1s2)c(O)nc3C,hivrt,72 +CCc3cc(CCc2ncc(c1ccccc1)o2)c(O)nc3C,hivrt,72 +CCn3c1ncccc1c(=O)n(C)c4ccc(N2CCOCC2)nc34,hivrt,72 +CC(C)Nc1cccnc1N4CCN(C(=O)C3Cc2cc(NS(C)(=O)=O)ccc2N3)CC4,hivrt,72 +Clc4ccc3NC(=O)NC(C#Cc1ccncc1)(C2CC2)c3c4,hivrt,72 +Fc1cccc(F)c1C3SCc4nc2ccccc2n34,hivrt,72 +Cc2cc(C)cc(S(=O)c1cccc(N)c1C#N)c2,hivrt,72 +Cc2c(S(=O)(=O)c1ccc(=O)[nH]n1)oc3ccc(Cl)cc23,aldr,73 +OC(=O)Cn3c(=O)n(Cc2nc1c(Cl)cccc1s2)c(=O)c3=O,aldr,73 +Cc2c(S(=O)(=O)c1ccc(O)nn1)sc3ccc(Cl)cc23,aldr,73 +COc3ccc(C(=O)c2cc(C(=O)c1ccc(OC)cc1)n(CC(O)=O)c2)cc3,aldr,73 +Oc3cc(O)c2c(=O)c(O)c(c1ccc(O)c(O)c1)oc2c3,aldr,73 +OC(=O)Cc3nn(CSc2nc1ccccc1s2)c(=O)c4ccccc34,aldr,73 +OC(=O)Cc3nn(Cc2nc1cc(F)cc(F)c1s2)c(=O)c4CCCCc34,aldr,73 +OC(=O)Cn2c(=O)n(Cc1ccc(Cl)c(N(=O)=O)c1)c(=O)c2=O,aldr,73 +Clc3cc2SCCC1(NC(=O)NC1=O)c2cc3Cl,aldr,73 +Fc4ccc3c1ccc(F)cc1C2(NC(=O)NC2=O)c3c4,aldr,73 +CN2C(=O)Nc1ccc(Cl)cc1[C@@]23NC(=O)NC3=O,aldr,73 +Clc3cc1c(OCCC12NC(=O)NC2=O)c4ccccc34,aldr,73 +OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(N(=O)=O)c2,aldr,73 +OC(=O)Cn2c(=O)c(=O)n(Cc1cccc(N(=O)=O)c1)c2=S,aldr,73 +OC(=O)CN(C(=O)c1cccc(N(=O)=O)c1)c2ccc(N(=O)=O)cc2,aldr,73 +C[C@@H]3C[C@]1(NC(=O)NC1=O)c2cc(Cl)cnc2O3,aldr,73 +Clc3ccc(S(=O)(=O)NCc1ccccc1)c(C2NC(=O)NC2=O)c3,aldr,73 +OC(=O)Cc1cc(=O)oc3c1ccc2ccccc23,aldr,73 +OC(=O)CN(C(=S)CCc2nc1c(F)c(F)cc(F)c1s2)c3ccccc3,aldr,73 +OC(=O)Cc2nn(Cc1ccc(Br)cc1F)c(=O)c3CCCCc23,aldr,73 +OC(=O)Cc3nn(Cc2cc1cc(Cl)ccc1o2)c(=O)c4ccccc34,aldr,73 +Fc1cc(Br)ccc1CN4C(=O)c2ccccc2[C@@]3(CC(=O)NC3=O)C4=O,aldr,73 +OC(=O)Cc3nn(Cc2cn1ccc(Cl)cc1n2)c(=O)c4ccccc34,aldr,73 +C[C@@H]4O[C@@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@H](O)[C@H]4O,aldr,73 +OC(=O)Cc3nn(Cc2nc1cc(F)ccc1s2)c(=O)c4cccnc34,aldr,73 +OC(=O)Cn3c(=O)s\c(=C/c2cc1ccccc1cc2Cl)c3=O,aldr,73 +O=C1CC4(C(=O)N1)C(=O)N(c2ccccc2)C(=O)c3cccn34,aldr,73 +CC(C(O)=O)c3cc(O)c2C(=O)c1ccccc1CCc2c3,aldr,73 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+Nc3nc(N)c2c(OCc1ccccc1F)cccc2n3,dyr,74 +CN(Cc2ccc1nc(N)nc(N)c1n2)c3cccc4ccccc34,dyr,74 +COc1ccccc1C(Cc2coc3nc(N)nc(N)c23)C4CC4,dyr,74 +Nc6nc(N)c5nc(Cn3c1ccccc1ccc4cc(OCc2ccc(C(O)=O)cc2)ccc34)cnc5n6,dyr,74 +CN(c2ccc1ccccc1c2)c4ccc3nc(N)nc(N)c3n4,dyr,74 +CC1(C)N=C(N)N=C(N)N1c3cccc(OCc2ccccc2)c3,dyr,74 +Cc5c(CNc1ccc2ccc3cccc4ccc1c2c34)cnc6nc(N)nc(N)c56,dyr,74 +Cc1cc(CSC(=N)N=C(N)N)c(C)cc1CSC(=N)N=C(N)N,dyr,74 +Cc2c(Sc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)oc3nc(N)nc(N)c23,dyr,74 +CCc1nc(N)nc(N)c1c3ccc(Cl)c(N=NN(CCOC(C)=O)Cc2ccccc2)c3,dyr,74 +CCc1nc(N)nc(N)c1c4ccc(N(C)Cc3ccc(C2=NC(C)(C)CO2)cc3)c(N(=O)=O)c4,dyr,74 +COc4cc(n1ccc3c(c1)c(=O)nc2nc(N)nc(N)c23)cc(OC)c4OC,dyr,74 +CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2,dyr,74 +CC1(C)N=C(N)N=C(N)N1c5cccc(OCC34CC2CC(CC(C2)C3)C4)c5,dyr,74 +COc4cc(Nc2nc1cc(N)cc(N)c1nc2c3ccccc3)cc(OC)c4OC,dyr,74 +Nc6nc(N)c5nc(CNc4ccc(C(=O)NC(CCC(=O)NC23CC1CC(CC(C1)C2)C3)C(O)=O)cc4)cnc5n6,dyr,74 +Nc3nc(N)c2nc(COC(=O)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc1)cnc2n3,dyr,74 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+CC(C)N(Cc1ccn(C)n1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,28 +O=S(=O)(N1CCCc2ccccc12)c5cccc(N(Cc3cccc(C#N)c3)Cc4c[nH]cn4)c5,fnta,28 +CC(C)N(Cc1ccncc1)C(=O)Cc3cn(Cc2ccccc2Br)c4ccccc34,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)CC1CCNCC1)CC2)c3ncccc3CSc4c5,fnta,28 +O=C(N3CCN(CCCc1ncc[nH]1)c2ccccc2C3)c4cccc5ccccc45,fnta,28 +Clc5ccc(C(=O)N4CCN(c3ccc(N(Cc1c[nH]cn1)S(=O)(=O)c2ccccc2)cc3)CC4)s5,fnta,28 +O=C(NCc1ccccc1)N5CCN(c4ccc(N(Cc2c[nH]cn2)S(=O)(=O)c3ccccc3)cc4)CC5,fnta,28 +O=S(=O)(N(Cc1c[nH]cn1)c4ccc(N3CCN(C(=S)Nc2ccccc2)CC3)cc4)c5ccccc5,fnta,28 +O=C(N3CCN(Cc1c[nH]cn1)c2ccccc2C3)c4ccccc4NCc5ccccc5,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)CSc1ccn(=O)cc1)CC2)c3ncccc3CSc4c5,fnta,28 +O=C(NCc1ccccc1)c4ccc(NCc2cncn2Cc3ccc(C#N)cc3)cc4c5ccccc5,fnta,28 +Clc6ccc5C(=C3CCN(C(=O)Cn2c(=O)c1ccccc1c2=O)CC3)c4ncccc4CCc5c6,fnta,28 +CC(C)N(Cc1ccccn1)C(=O)Cc3c(c2ccccc2)[nH]c4ccccc34,fnta,28 +Cn1cncc1C(NC(=O)c2cn(C)c(=O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,28 +CC(C)=CCCC(\C)=C\CCC(\C)=C\CC3N(Cc1cncn1C)C(=O)N(Cc2ccccc2)C3=O,fnta,28 +COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccccc4)CP(O)(O)=O,fnta,28 +O=C(Cc1ccccc1Oc2ccccc2)N5CCN(Cc3c[nH]cn3)c4ccccc4C5,fnta,28 +COC(=O)c1ccccc1S(=O)(=O)N4CCN(Cc2c[nH]cn2)c3ccccc3C4,fnta,28 +O=C(N1CCCCC1)c3cn(Cc2c[nH]cn2)cc3c4cccc5ccccc45,fnta,28 +CSCC[C@H](NC(=O)c3ccc(NCc2cn(CC1CCCCC1)cn2)cc3c4ccccc4)C(O)=O,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)Cc1ccccc1)CC2)c3ncccc3CCc4c5,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Oc1ccccc1)CC2)c3ncccc3CCc4c5,fnta,28 +Clc6ccc5C(N3CCN(C(=O)Cn2c(=O)c1ccccc1c2=O)CC3)c4ncccc4CCc5c6,fnta,28 +CN4Cc1cccnc1C(N3CCN(C(=O)Cc2ccncc2)CC3)c5ccc(Cl)cc45,fnta,28 +N#Cc2ccc(Cn1ccnc1)cc2OCCc3ccccc3,fnta,28 +OC(=O)CC(N(CCCCc1ccccc1)Cc3ccc(Oc2ccccc2)cc3)c4c[nH]cn4,fnta,28 +Clc5ccc4C(=C2CCN(C(=O)Nc1ccncc1)CC2)c3ncccc3CCc4c5,fnta,28 +CSCC[C@H](NC(=O)c3cccc(CN(Cc1c[nH]cn1)Cc2c[nH]cn2)c3)C(O)=O,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Oc1ccccc1)CC2)c3ncccc3C=Cc4c5,fnta,28 +Cn5cnc(S(=O)(=O)N(CCN(Cc1cncn1C)c2ccc(C#N)cc2)Cc4ccc(c3ccccc3)cc4)c5,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Nc1ccncc1)CC2)c3ncccc3CCc4c5,fnta,28 +Clc4ccc3C(N2CCN(C(=O)Cc1cccnc1)CC2)c5c(CCc3c4)cccn5=O,fnta,28 +CSCC[C@H](NC(=O)c2cccc1C(NC(=O)[C@@H](N)CS)CCCc12)C(O)=O,fnta,28 +Clc5ccc4C(N2CCN(C(=O)Nc1ccccn1)CC2)c3ncccc3CCc4c5,fnta,28 +c1cc(c(cc1C(=O)NCCCNC(=O)c2ccc(c(c2)O)O)O)O,comt,29 +c1c(cc(c(c1O)O)Cl)C(=O)NC23CC4CC(C2)CC(C4)C3,comt,29 +CCCNC(=O)c1cc(c(c(c1)O)O)O,comt,29 +c1c(cc(c(c1N(=O)=O)O)O)C(=O)O,comt,29 +c1ccc2c(c1)[nH]c(n2)CN(CCCCCN)C3CCCc4c3nccc4,cxcr4,30 +CN(C1CCCCC1)/C(=N/C2CCCCC2)/SCC3=CSC4=NCCN34,cxcr4,30 +c1ccc2c(c1)[nH]c(n2)CN(CC#CCN)C3CCCc4c3nccc4,cxcr4,30 +COC(=O)[C@@H](NP(O)(=O)OCC2OC(n1cc(F)c(=O)[nH]c1=O)CC2O)C3C=Nc4ccccc34,tysy,31 +CN(CC2CNc1nc(N)nc(O)c1N2Cc3cnc(O)nc3O)c4ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc4,tysy,31 +CCN(Cc2ccc1nc(C)[nH]c(=O)c1c2)c3ncc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)s3,tysy,31 +CCN(Cc2ccc1nc(C)nc(O)c1c2)c3ncc(C(=O)N[C@H](CCC(O)=O)C(O)=O)s3,tysy,31 +CN(Cc2ccc(S(=O)(=O)c1ccccc1)cc2)c3ccc4[nH]c(=O)c5cccc3c45,tysy,31 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+CC4=C(C(O)=O)C(c3ccc(OCCOc2ccc(C(=O)c1ccc(Cl)cc1)cc2)cc3)NC(=O)N4,pparg,57 +CCc3ccc(O[C@H](C)CCOc1ccc(CCC(O)=O)c(C)c1)c(c2ccco2)c3,pparg,57 +CCc3ccc(O[C@H](C)CCOc1ccc(CCC(O)=O)c(C)c1)c(c2cocn2)c3,pparg,57 +CC(C)Oc4ncc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c3ccc(OC(F)(F)F)cc3)cn4,pparg,57 +CCOc1ccccc1Nc2nc(nc(n2)N3CCCC3)NCCO,glcm,58 +C1CN2C[C@@H]([C@H]([C@@H](C2C1O)O)O)O,glcm,58 +CCOc1ccc(cc1Nc2nc(nc(n2)N3CCCC3)NCCO)Cl,glcm,58 +C1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O,glcm,58 +Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C)N4CCN(CC4)c5ncccn5,glcm,58 +NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,nos1,59 +NC2=NC(c1ccccc1)Cc3sccc23,nos1,59 +Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,nos1,59 +N[C@@H](CCCNC(=N)NC1CC1)C(O)=O,nos1,59 +Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,nos1,59 +Nc2nc(CCc1ccccc1)cs2,nos1,59 +NC2=NC(Cc1ccccc1)CCC2,nos1,59 +NC2=NC(c1ccco1)Cc3ccccc23,nos1,59 +Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,nos1,59 +Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCOCC5)cc6,esr2,60 +C[C@]45CC[C@H]1[C@@H](CC=C2C[C@@H]3CC[C@]12CCO3)[C@@H]4CC[C@@H]5O,esr2,60 +O/N=C/c2ccc(c1ccc(O)cc1)c3occc23,esr2,60 +Oc4ccc([C@@H]1N=CN[C@@H]1c3ccc(OCCN2CCCC2)cc3Cl)c(Cl)c4,esr2,60 +ClC2(Cl)C5(Cl)C1(Cl)C4(Cl)C(=O)C3(Cl)[C@@]1(Cl)C2(Cl)[C@]3(Cl)C45Cl,esr2,60 +CN4CCN(c3nc(NCCCCc1ccccc1)nc(NCCc2ccc(O)cc2)n3)CC4,esr2,60 +CCC4=N[C@H](c2ccc(OCCN1CCCCC1)cc2)[C@H](c3ccc(O)cc3)N4,esr2,60 +COc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc3OCOc3c4)sc5c6,esr2,60 +Oc6ccc(c3sc2cc(O)c1ccccc1c2c3C(=O)c5ccc(OCCN4CCCCC4)cc5)cc6,esr2,60 +CC/C(=C(\Cc1ccccc1)c2ccc(OCN(C)C)cc2)c3ccccc3,esr2,60 +CCC3=C(c1ccc(O)cc1)C(C(=O)Nc2ccc(OCCN(C)C)cc2)c4cc(O)ccc34,esr2,60 +Oc4ccc3cc(c2nc1cc(O)ccc1o2)ccc3c4,esr2,60 +COc2ccc(CCCc1ccc(O)cc1)c(O)c2,esr2,60 +Oc4ccc3c(c1ccccc1)c(C(=O)c2ccccc2Cl)oc3c4,esr2,60 +CC5=C3c2ccc1[nH]ncc1c2CC3(Cc4ccccc4F)CCC5=O,esr2,60 +Oc4ccc3c(=O)n(c1ccc(O)c2ccccc12)c(=O)c3c4,esr2,60 +Oc4ccc([C@H]2Oc1cc(O)ccc1C(=O)[C@H]2c3ccc(O)cc3)cc4,esr2,60 +CC4=CC(C)(C)Nc5ccc3c1cc(F)ccc1oc(=C2SCCCS2)c3c45,esr2,60 +CC(C)CN(C)c3cc(c1ccccc1)cc(c2ccc(O)c(C)c2)n3,esr2,60 +C[C@H]2CCCC(=O)CCCCCc1cc(O)cc(O)c1C(=O)O2,esr2,60 +CC[C@@]24C[C@H](O)[C@](O)(c1ccccc1)C[C@H]2CCc3cc(O)ccc34,esr2,60 +CN(CCc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,esr2,60 +Oc3ccc(C2=COc1cc(O)ccc1C2)cc3,esr2,60 +Oc3ccc2c(=O)c1cc(O)ccc1c(=O)c2c3,esr2,60 +Oc4ccc(c3ccc2c(c1ccccc1)c(O)ccc2c3)cc4,esr2,60 +Oc4cc(O)c3c(=O)c2sc1ccccc1c2oc3c4,esr2,60 +COC(=O)C2=C(N)Oc1cc(O)ccc1C2c4ccc(OCc3ccccc3F)cc4,esr2,60 +CN(CCCC1CCCCC1)c4nc(NCCc2ccc(O)cc2)nc(N3CCNCC3)n4,esr2,60 +CN(C)CCOc4ccc(C2=C(c1cccs1)CCOc3ccccc23)cc4,esr2,60 +COc1ccccc1Cc3c(C(=O)c2ccc(C)cc2C)oc4cc(O)ccc34,esr2,60 +Oc4ccc2c(ccc3c1ccccc1ccc23)c4O,esr2,60 +CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(c3ccccc3)CC4)n5,esr2,60 +Oc3ccc(c2cc1ccccc1oc2=O)cc3,esr2,60 +OC(=O)COc3ccc(C(Cc1ccccc1)c2ccc(O)cc2)cc3,esr2,60 +CC(C)[C@@H]4[C@@H](c2ccc(OCCN1CCCCC1)cc2)Oc3cc(O)ccc3C4=O,esr2,60 +Oc3ccc(n2c(=S)[nH]c1cc(O)cc(O)c1c2=O)cc3,esr2,60 +CNC(=O)c1ccc3c(c1)C(=O)c2ccc(C(=O)NC)cc2S3(=O)=O,aofb,61 +C(/C=C/c1ccccc1)=C\c2ccccc2,aofb,61 +C(Cc1ccccc1)NCc2ccc[nH]2,aofb,61 +CN(Cc1ccccc1)Cc3cc2ccccc2[nH]3,aofb,61 +N[C@H]1CCCc2ccccc12,aofb,61 +CCC(CC)=NNc2nc(c1cccc(OC)c1)cs2,aofb,61 +COc4cccc(c3csc(N/N=C/c1c[nH]c2ccccc12)n3)c4,aofb,61 +CN(CCOc2ccc(C[C@H]1SC(=O)NC1=O)cc2)c3ccccn3,aofb,61 +N#CCCn3nnc(c2ccc(c1ccccc1)cc2)n3,aofb,61 +O=C(Nc1ccccc1Cc2ccccc2)c4cc3ccccc3oc4=O,aofb,61 +O=N(=O)c4cccc(c3nnc2c1ccccc1c(=O)c2n3)c4,aofb,61 +O=C(NCc1ccccc1)c4cc3ccc(OCc2ccccc2)cc3oc4=O,aofb,61 +COC(=O)[C@@H]1C[C@H](C(O)=O)O[C@H]1[C@H](CC(C)C)NC(C)=O,nram,62 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,nram,62 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,nram,62 +CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,nram,62 +CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,nram,62 +CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,nram,62 +CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,nram,62 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,nram,62 +CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,nram,62 +CC(C)(C)c2cc(C(=O)NC1CC1)cc3c2OCC3(C)C,pgh2,63 +Cc3cc(\C=C\c1cccc2ccccc12)cc(C)c3O,pgh2,63 +CC2(C)OC(=O)C(C(=O)c1ccccc1)=C2c3ccc(S(C)(=O)=O)cc3,pgh2,63 +CS(=O)(=O)c4ccc(c2cnn(Cc1nccs1)c(=O)c2c3ccc(F)cc3)cc4,pgh2,63 +COc5ccc4n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)Nc3cc(C)c(C(=O)Nc2ccccc2)cc3OC)c4c5,pgh2,63 +COC(=O)C/4=C\CC[C@@]1(C)O[C@@H]1[C@H]2OC(=C)C(=C)C2[C@H](OC(=O)C3(C)OC3C)C\4OC(C)=O,pgh2,63 +COc2ccc(C(=O)C#Cc1ccc(S(C)(=O)=O)cc1)c3ccccc23,pgh2,63 +CC2(C)OC(=O)C(Oc1ncccn1)=C2c3ccc(S(C)(=O)=O)cc3,pgh2,63 +CS(=O)(=O)c4ccc(n1cc(C(F)(F)F)nc1c3cnc2ccccc2c3)cc4,pgh2,63 +O=c3ccn(CCn2c(=O)c1ccccc1c2=O)c(=O)[nH]3,pgh2,63 +CC3(O)OC(=O)C(c2cc1ccccc1s2)=C3c4ccc(S(C)(=O)=O)cc4,pgh2,63 +Cc2[nH]c1cc(S(C)(=O)=O)ccc1c2C(=O)c3ccc(F)cc3,pgh2,63 +COc4ccc3n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)OCCN2CCOCC2)c3c4,pgh2,63 +Cc3cc(=O)c(c1ccc(Cl)c(Cl)c1)c(c2ccc(S(C)(=O)=O)cc2)o3,pgh2,63 +CS(=O)(=O)c4ccc(c2cnc(NCc1ccccc1)nc2c3ccc(F)cc3)cc4,pgh2,63 +NS(=O)(=O)c3ccc(n1nc(C(F)(F)F)cc1c2ccn(C(F)F)c(=O)c2)cc3,pgh2,63 +COc4ccc(n2nc(C#CC(C)N(O)C(=O)N1CCCCC1)cc2c3ccc(Cl)cc3)cc4,pgh2,63 +CCn1nccc1NC(=O)Cc3c(C)n(C(=O)c2ccc(Cl)cc2)c4ccc(OC)cc34,pgh2,63 +COc1ccc(O)c(O)c1\C=C3\[C@@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C,pgh2,63 +Cc5cc(NC(=O)C2C(=O)n3c1ccccc1oc4cccc2c34)no5,pgh2,63 +O=C(Nc1nccs1)C3C(=O)N4c2ccccc2CCc5cccc3c45,pgh2,63 +NS(=O)(=O)c3ccc(c2nc(NCC1CCCCC1)cc(C(F)(F)F)n2)cc3,pgh2,63 +CS(=O)(=O)c4ccc(c2cnc(Cc1ccccc1)n(=O)c2c3ccc(F)cc3)cc4,pgh2,63 +CCCCCNc2cc(C(F)(F)F)nc(c1ccc(S(C)(=O)=O)cc1)n2,pgh2,63 +OC(=O)Cc5ccc4OCc1ccccc1/C(=C\CN3CCC(Cc2ccccc2)CC3)c4c5,pgh2,63 +NS(=O)(=O)c2ccc(/N=C/c1ccc(O)c(C(O)=O)c1)cc2,pgh2,63 +Cn\1c(NC(N)=N)nc(=O)c/1=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2,pgh2,63 +CC(C)(C)c2cc(c1n[nH]c(S)n1)cc(C(C)(C)C)c2O,pgh2,63 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+CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,hs90a,94 +CCCCn1c2c(c(ncn2)N)nc1Sc3cc(c(c(c3Cl)OC)OC)OC,hs90a,94 +COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,hs90a,94 +CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N3C(C(O)=O)C2CCCCC2C3=O,ace,95 +CC(=O)N[C@@H]2Cc4ccc(Oc3cc(C[C@H](C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC2=O)ccc3O)cc4,ace,95 +OC(=O)[C@@H](CCC(=O)N2[C@H](C(=O)OCc1cccnc1)Cc3ccccc23)NC(=O)OCc4ccccc4,ace,95 +CC(=O)SC(CC(=O)N1CCCC1C(O)=O)C(=O)c3ccc(Oc2ccc(Cl)cc2)cc3,ace,95 +OC(=O)[C@H](Cc2ccc(c1ccccc1)cc2)NC(=O)[C@H](Cc3cccs3)NCP(O)(O)=O,ace,95 +OC(=O)[C@H](Cc2ccc(c1ccccc1)cc2)NC(=O)[C@H](Cc4ccc(c3ccccc3)cc4)NCP(O)(O)=O,ace,95 +OC(=O)CN2CCCC(NC(CCc1ccccc1)C(O)=O)C2=O,ace,95 +CC(C)C[C@H](CP(O)(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O,ace,95 +Cc3ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc1ccccc1c2)C(O)=O)cc3,ace,95 +CCOC(=O)C(CCc1ccccc1)SC(C)C(=O)N3Cc2ccccc2CC3C(O)=O,ace,95 +OC(=O)[C@H]2Cc1ccccc1CCCCCC[C@H](CS)C(=O)N2,ace,95 +OC(=O)[C@H](Cc1ccccc1)N3CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C3=O,ace,95 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+C[C@@H]([C@H](SC(C)=O)C(=O)c1cccc2ccccc12)C(=O)N3CCC[C@H]3C(O)=O,ace,95 +C[C@H](NC(=O)[C@@H](CS)Cc2ccc(OCc1ccccc1)cc2)C(=O)N3CCC[C@@H]3C(O)=O,ace,95 +C(CC2CCN(Cc1ccccc1)CC2)Nc5ccc(c4ccc3OCOc3c4)nn5,aces,96 +Clc3ccc(NCCC2CCN(Cc1ccccc1)CC2)nn3,aces,96 +N#CC(C#N)=c2[nH]c1ccccc1n2CCNCc4ccc(CN3CCCCC3)o4,aces,96 +C(CCCNc2c1CCCc1nc3ccccc23)CCCNc5c4CCCc4nc6ccccc56,aces,96 +C[C@@H]1CCC[C@H](C)N1S(C)(=O)=O,aces,96 +C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c2cc(Cl)ccc2Cl,aces,96 +CN(C)Cc2ccc(CSCCNc1cc(NN)c(N(=O)=O)cc1N(=O)=O)o2,aces,96 +CCC1=CC3CC(C1)Cc4nc2ccccc2c(N)c34,aces,96 +C(CCC/N=c2\n1CCCCc1nc3ccccc23)CCC/N=c5/n4CCCCc4nc6ccccc56,aces,96 +CCN(CC)Cc2ccc(OCCCCCCCCN1CCN(CC)CC1)cc2,aces,96 +CC[C@@]4(c1cccc(O)c1)CCCCN(CCCCCCCCN3CCCC[C@@](CC)(c2cccc(O)c2)C3)C4,aces,96 +CNC(=O)Oc2cccc(CN(C)CCCOc1ccccc1)c2,aces,96 +N#CC(C#N)=C1NCCN1CCNCc3ccc(CN2CCCC2)o3,aces,96 +CN1CC[C@]4(C)[C@H]1N(C)c3ccc(OC(=O)NCCCCCCCCN2CCOCC2)cc34,aces,96 +CN(CCCNCc2ccc1cccnc1c2O)CCCNc4c3CCCCc3nc5ccccc45,aces,96 +O=N(=O)\C=C(/NCCC2CCN(Cc1ccccc1)CC2)Nc3ccccc3,aces,96 +O=C(NC(=S)NCCC2CCN(Cc1ccccc1)CC2)c3ccc5c(c3)c(=O)c4ccccc45,aces,96 +CCN(CC)CCC(=O)Nc5ccc4nc3c2[nH]c1ccccc1c2CCn3c(=O)c4c5,aces,96 +C(CCC[n+]1ccc3c(c1)[nH]c2ccccc23)CCC[n+]4ccc6c(c4)[nH]c5ccccc56,aces,96 +CN3CCCCc4ccc(C(=O)CCC2CCN(Cc1ccccc1)CC2)cc34,aces,96 +COc4cc3o\c(=C/c2cccc(CN1CCCCC1)c2)c(=O)c3cc4OC,aces,96 +CCCCC2=NC1(CCCC1)C(=O)N2Cc4ccc(c3ccccc3C#N)cc4,aces,96 +CNC(=O)Oc3cccc(CN(C)CCCOc2ccc1ccccc1c2)c3,aces,96 +C(CCCCNc1ccncc1)CCCCNc3c2CCCCc2nc4ccccc34,aces,96 +CCN(CC)Cc2ccc(OCCCCCCCCN1CCCC1)cc2,aces,96 +C(CCCCCC[n+]1ccc3c(c1)[nH]c2ccccc23)CCCCC[n+]4ccc6c(c4)[nH]c5ccccc56,aces,96 +COc4ccc5CN(CCCCCCCCCOc2ccc(CN1CCCCC1)cc2)CC[C@@]36C=C[C@H](O)C[C@@H]3Oc4c56,aces,96 +COc4cc3cc(C(=O)CC2(O)CC[N+](C)(Cc1ccccc1)CC2)sc3cc4OC,aces,96 +COc5ccc(c4cc3O[C@]2(C)CC[C@]1(O)C(C)(C)C(=O)C=C[C@]1(C)[C@]2(O)Cc3c(=O)o4)cc5,aces,96 +COc4cc3CC(C(=O)CC2(O)CC[N+](C)(Cc1ccccc1)CC2)Sc3cc4OC,aces,96 +Cn1ccc4c(c1)c(=O)c2c5c(C(=O)C[N+]2(C)C)c3ccc(Br)cc3nc45,aces,96 +C(CCCCC[n+]1ccc3c(c1)[nH]c2ccccc23)CCCCC[n+]4ccc6c(c4)[nH]c5ccccc56,aces,96 +CCN(CC)Cc2ccc(OCCCCCCCCN1CCCCC1)cc2,aces,96 +Fc4ccc(C(N2CCN(CCN1CCCCC1)CC2)c3ccc(F)cc3)cc4,aces,96 +COc4cc3CC(CN2CCN(Cc1ccccc1)CC2)C(=O)c3cc4OC,aces,96 +CN3CCN(CC2Cc1ccccc1C2=O)CC3,aces,96 +COc4ccc5CN(CCCCOc2cccc(C(C)N1CCOCC1)c2)CC[C@@]36C=C[C@H](O)C[C@@H]3Oc4c56,aces,96 +N#CC(C#N)=C1NCCN1CCNCc3ccc(CN2CCC=CC2)o3,aces,96 +Clc5ccc4c(NCCCCCCCNC(=O)c1n[nH]c2ccccc12)c3CCCCc3nc4c5,aces,96 +C(CC2CCN(Cc1ccccc1)CC2)Nc4ccc(c3cccs3)nn4,aces,96 +O=C(CCCCC1CCSS1)NCCNc3c2CCCCc2nc4ccccc34,aces,96 +O=C3N(CCC2CCN(Cc1ccccc1)CC2)Cc4ccccc34,aces,96 +C2CN(Cc1ccccc1)CCC2CCc3nsc4ccccc34,aces,96 +C2CN(Cc1ccccc1)CCC2CNc3nsc4ccccc34,aces,96 +COc4ccc5CN(CCCCOc2ccc(CN1CCOCC1)cc2)CC[C@@]36C=C[C@H](O)C[C@@H]3Oc4c56,aces,96 +C[C@]3(C(O)=O)CCc2ccc(OCCCOc1ccc(OC(F)(F)F)cc1Cl)cc2O3,ppard,97 +CCO[C@@H](Cc5ccc(OCC=C(c2ccc(c1ccccc1)cc2)c4ccc(c3ccccc3)cc4)cc5)C(O)=O,ppard,97 +CCCCCCC[C@@H]1[C@@H](OCCCCCC(O)=O)C(I)=CC1=O,ppard,97 +Cc5cc(OCc4nc(c2ccc1[nH]c(=O)oc1c2)c(c3ccc(OC(F)(F)F)cc3)s4)ccc5OCC(O)=O,ppard,97 +CCO[C@@H](Cc4ccc(OC/C=C(\c1ccccc1)c3ccc(c2ccco2)cc3)cc4)C(O)=O,ppard,97 +CCCc3c(OCCCOc1cccc2n(CC(O)=O)ccc12)ccc4c(C(F)(F)F)noc34,ppard,97 +CCCc2cc(C(=O)c1ccc(F)cc1)ccc2OCCCOc4ccc3n(CC(O)=O)ccc3c4,ppard,97 +CCCc2cc(C1CCCCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,ppard,97 +OC(=O)Cc5ccc(COc4cccc(c2c(Cc1ccccc1)cnc3c(C(F)(F)F)cccc23)c4)cc5,ppard,97 +CCCc2cc(C1CCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,ppard,97 +OC(=O)Cc5ccc(CNc4cccc(c2c(Cc1ccccc1)cnc3c(Cl)cccc23)c4)cc5,ppard,97 +CCC(Cc2ccc(OC)c(CCCc1ccc(C(F)(F)F)cc1)c2)C(O)=O,ppard,97 +Cc2nc(C(=O)NCc1ccc(OC(C)(C)C(O)=O)cc1)c(C)s2,ppard,97 +CCC#CCOc2cc(CNc1ccc(C(F)(F)F)cc1)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,ppard,97 +OC(=O)Cc3coc4cc(OCc1ccccc1COc2ccc(C(F)(F)F)cc2)ccc34,ppard,97 +OC(=O)Cn3ccc4cc(OCc1ccccc1COc2ccc(C(F)(F)F)cc2)ccc34,ppard,97 +Cc3ccc(Cn2nc(CCCc1ccc(OC(C)(C)C(O)=O)cc1)n(C)c2=O)cc3C,ppard,97 +COc5ccc(c3nc(COc2ccc1c(CC(O)=O)cccc1c2)sc3c4ccc(C(F)(F)F)cc4)cc5,ppard,97 +CC(C)(Oc3ccc(CCN(C1CCCCCC1)C(=O)Nc2ccc(F)cc2F)cc3)C(O)=O,ppard,97 +CC(C)(Oc4cccc(CCCN(CCOc1ccccc1)c3nc2ccccc2o3)c4)C(O)=O,ppard,97 +CCCn3c(CCCc1ccc(OC(C)(C)C(O)=O)cc1)nn(CC2CCCCC2)c3=O,ppard,97 +COc4ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)sc2c3ccc(Cl)nc3)cc4,ppard,97 +OC(=O)CCc4ccc(OCCN(Cc1ccc(C(F)(F)F)cc1)c3nc2ccccc2s3)cc4,ppard,97 +Nc2nc(O)c1cnn(COCCCCCP(O)(O)=O)c1n2,pnph,98 +Nc3nc(O)c2nc(N)n(Cc1ccco1)c2n3,pnph,98 +OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,pnph,98 +OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,pnph,98 +Nc3nc(O)c2[nH]cc(C1CCCCC1)c2n3,pnph,98 +Nc4nc(O)c3nc(N)n(C2O[C@H](CSc1ccccc1)[C@@H](O)[C@H]2O)c3n4,pnph,98 +Nc3nc(O)c2[nH]cc(C1=CCCCC1)c2n3,pnph,98 +Nc4nc(O)c3[nH]cc(Cc2ccc(c1ccccc1)cc2)c3n4,pnph,98 +Nc2nc(O)c1nn(COCCCCCP(O)(O)=O)nc1n2,pnph,98 +Nc3nc(O)c2[nH]c(N)c(Cc1ccsc1)c2n3,pnph,98 +COc5cc(Nc3c(C#N)cnc4cc2cc(OCCN1CCOCC1)c(OC)cc2cc34)c(Cl)cc5Cl,abl1,99 +O=C(Nc3cccc(Nc2nccc(c1cccnc1)n2)c3)c4ccncc4,abl1,99 +Nc2[nH]cnc3nnc(c1ccc(Cl)cc1)c23,abl1,99 +CC(C)(C)n2nc(c1ccc(Cl)cc1)c3c(N)ncnc23,abl1,99 +CC(C)(C)N2CN(c1ccc(Cl)cc1)C(N)=c3cnnc23,abl1,99 +CN1C[C@@H]2C[C@H]1CN2c7ccc(c5ccnc6c(c3cccc(O)c3)c(c4ccncc4)nn56)cc7,abl1,99 +CNC(=O)c4cc(Oc3ccc(NC(=O)Nc2ccc(CN1CCN(C)CC1)cc2)cc3)ccn4,abl1,99 +Nc3cccc(Nc2nccc(c1ccncc1)n2)c3,abl1,99 +Ic3ccc(n2[nH]c(=O)/c(=C/c1ccccc1)c2=O)cc3,abl1,99 +C6CCN(C5CCN(c4ccc3[nH]c(c1[nH]nc2ccccc12)nc3c4)CC5)CC6,abl1,99 +CN5CCN(c4ccc3nc(c2c(N)c1c(F)cccc1[nH]c2=O)[nH]c3c4)CC5,abl1,99 +Fc4ccc(Sc3ccc2c(c1c(Cl)cccc1Cl)c(=O)ncn2n3)c(F)c4,abl1,99 +NCc5ccc(c4ccc3ncc(C#N)c(N[C@@H]1C[C@H]1c2ccccc2)c3c4)cc5,abl1,99 +Clc3ccc(c2cnc(NC(=O)c1cccs1)s2)cc3,abl1,99 +CN(C)CCNC(=O)\C=C\c3ccc(\C=c2/oc1ccccc1n(C)c2=O)s3,abl1,99 +CN(Cc1ccccc1NC(=O)Nc4ccc(C)c(Nc3nccc(c2cccnc2)n3)c4)C5CCCCC5,abl1,99 +CSc4nc(N1CCCCC1)c3cnn(CC(Br)c2ccccc2)c3n4,abl1,99 +Cc2ccc(NC(=O)N1CCCCC1)cc2Nc4nccc(c3cccnc3)n4,abl1,99 +CC(C)CC[C@H](NC(=O)c2cc1ccccc1cc2NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O,cp2c9,100 +CCN(CC(O)(CNC(=O)c2cnn(c1ccc(F)cc1)c2N)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl,cp2c9,100 +C[C@H]1C[C@@H]1Cn3c(C)c(C)c4cnnc(OCc2ccc(F)cc2)c34,cp2c9,100 +FC(F)(F)Oc1ccccc1CNC(=O)N3CCC(Oc2ccncc2)CC3,cp2c9,100 +Oc3ccc(c2cc(c1cccc(O)c1)cs2)cc3,cp2c9,100 +CC(C)Cn3c(=O)n(C)c(=O)c4c(C(=O)N1C[C@H](O)CO1)c(Cc2ccccc2C(F)(F)F)sc34,cp2c9,100 +Oc4c(C2=NS(=O)(=O)c1ccccc1N2)c(=O)n(CCC3CC3)c5ccc(F)cc45,cp2c9,100 +Cc1cccc(C)c1CNc3cc(n2cccn2)cn4c(C)c(C)nc34,cp2c9,100 +NCc2ccc(c1ccccc1)s2,cp2c9,100 +CC(C)(c4cc(c2cccc(c1cccc(S(C)(=O)=O)c1)c2)c3ncccc3c4)S(C)(=O)=O,cp2c9,100 +FC(F)(F)c2nc(Nc1cccc(Cl)c1)ncc2C(=O)NCc3ccncc3,cp2c9,100 +OC(=O)c1ccccc1NC(=O)CCc2noc4c2ccc3cc(O)ccc34,cp2c9,100 +Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc4ccc(Oc3ccc(OCC(O)=O)cc3)cc4,mcr,101 +CC(=O)C4CCC3C2CCC1=CC(=O)CCC1(C)C2CCC34C(=O)C=N#N,mcr,101 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](C2CCCO2)[C@H]3CCc4c5,mcr,101 +OC(=O)c4ccc(C3=NN(c1ccc(C#N)cc1)C(c2cccs2)C3)cc4,mcr,101 +COc1ccc(F)cc1C(C)(C)CC(O)(Cn2cnc3ccccc23)C(F)(F)F,mcr,101 +OC(=O)c5ccc4C3=NN(c1ccc(C#N)c(Cl)c1)[C@@H](c2ccc(F)cc2)[C@H]3OCc4c5,mcr,101 +COC(=O)C2=C(Cc1ccccc1)NC(C)=C(C#N)C2c3ccccc3Cl,mcr,101 +CCOC(=O)C2=C(c1ccccc1)NC(C)=C(C#N)C2c3ccccc3Cl,mcr,101 +COc1ccc(F)cc1c3ccc2NC(C)(C)C=C(C(C)OCC=C)c2c3,mcr,101 diff --git a/data/features.py b/data/features.py new file mode 100755 index 0000000000000000000000000000000000000000..ed1b8ffdfca78859823381da06ae980843bd5a12 --- /dev/null +++ b/data/features.py @@ -0,0 +1,136 @@ +# allowable multiple choice node and edge features +allowable_features = { + 'possible_atomic_num_list' : list(range(1, 119)) + ['misc'], + 'possible_chirality_list' : [ + 'CHI_UNSPECIFIED', + 'CHI_TETRAHEDRAL_CW', + 'CHI_TETRAHEDRAL_CCW', + 'CHI_OTHER' + ], + 'possible_degree_list' : [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 'misc'], + 'possible_formal_charge_list' : [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 'misc'], + 'possible_numH_list' : [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], + 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], + 'possible_hybridization_list' : [ + 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + ], + 'possible_is_aromatic_list': [False, True], + 'possible_is_in_ring_list': [False, True], + 'possible_bond_type_list' : [ + 'SINGLE', + 'DOUBLE', + 'TRIPLE', + 'AROMATIC', + 'misc' + ], + 'possible_bond_stereo_list': [ + 'STEREONONE', + 'STEREOZ', + 'STEREOE', + 'STEREOCIS', + 'STEREOTRANS', + 'STEREOANY', + ], + 'possible_is_conjugated_list': [False, True], + 'posible_explicit_valence': [1, 2, 3, 4, 5, 6, 7, 'misc'], + 'posible_implicit_valence': [1, 2, 3, 4, 5, 6, 7, 'misc'] +} + +def safe_index(l, e): + """ + Return index of element e in list l. If e is not present, return the last index + """ + try: + return l.index(e) + except: + return len(l) - 1 + +def atom_to_feature_vector(atom): + """ + Converts rdkit atom object to feature list of indices + :param mol: rdkit atom object + :return: list + """ + atom_feature = [ + safe_index(allowable_features['possible_atomic_num_list'], atom.GetAtomicNum()), + allowable_features['possible_chirality_list'].index(str(atom.GetChiralTag())), + safe_index(allowable_features['possible_degree_list'], atom.GetTotalDegree()), + safe_index(allowable_features['possible_formal_charge_list'], atom.GetFormalCharge()), + safe_index(allowable_features['possible_numH_list'], atom.GetTotalNumHs()), + safe_index(allowable_features['possible_number_radical_e_list'], atom.GetNumRadicalElectrons()), + safe_index(allowable_features['possible_hybridization_list'], str(atom.GetHybridization())), + allowable_features['possible_is_aromatic_list'].index(atom.GetIsAromatic()), + allowable_features['possible_is_in_ring_list'].index(atom.IsInRing()), + ] + return atom_feature + +def get_atom_feature_dims(): + return list(map(len, [ + allowable_features['possible_atomic_num_list'], + allowable_features['possible_chirality_list'], + allowable_features['possible_degree_list'], + allowable_features['possible_formal_charge_list'], + allowable_features['possible_numH_list'], + allowable_features['possible_number_radical_e_list'], + allowable_features['possible_hybridization_list'], + allowable_features['possible_is_aromatic_list'], + allowable_features['possible_is_in_ring_list'], + ])) + +def bond_to_feature_vector(bond): + """ + Converts rdkit bond object to feature list of indices + :param mol: rdkit bond object + :return: list + """ + bond_feature = [ + safe_index(allowable_features['possible_bond_type_list'], str(bond.GetBondType())), + allowable_features['possible_bond_stereo_list'].index(str(bond.GetStereo())), + allowable_features['possible_is_conjugated_list'].index(bond.GetIsConjugated()), + ] + return bond_feature + +def get_bond_feature_dims(): + return list(map(len, [ + allowable_features['possible_bond_type_list'], + allowable_features['possible_bond_stereo_list'], + allowable_features['possible_is_conjugated_list'] + ])) + +def atom_feature_vector_to_dict(atom_feature): + [atomic_num_idx, + chirality_idx, + degree_idx, + formal_charge_idx, + num_h_idx, + number_radical_e_idx, + hybridization_idx, + is_aromatic_idx, + is_in_ring_idx] = atom_feature + + feature_dict = { + 'atomic_num': allowable_features['possible_atomic_num_list'][atomic_num_idx], + 'chirality': allowable_features['possible_chirality_list'][chirality_idx], + 'degree': allowable_features['possible_degree_list'][degree_idx], + 'formal_charge': allowable_features['possible_formal_charge_list'][formal_charge_idx], + 'num_h': allowable_features['possible_numH_list'][num_h_idx], + 'num_rad_e': allowable_features['possible_number_radical_e_list'][number_radical_e_idx], + 'hybridization': allowable_features['possible_hybridization_list'][hybridization_idx], + 'is_aromatic': allowable_features['possible_is_aromatic_list'][is_aromatic_idx], + 'is_in_ring': allowable_features['possible_is_in_ring_list'][is_in_ring_idx] + } + + return feature_dict + +def bond_feature_vector_to_dict(bond_feature): + [bond_type_idx, + bond_stereo_idx, + is_conjugated_idx] = bond_feature + + feature_dict = { + 'bond_type': allowable_features['possible_bond_type_list'][bond_type_idx], + 'bond_stereo': allowable_features['possible_bond_stereo_list'][bond_stereo_idx], + 'is_conjugated': allowable_features['possible_is_conjugated_list'][is_conjugated_idx] + } + + return feature_dict diff --git a/example/input_smiles.csv b/example/input_smiles.csv new file mode 100644 index 0000000000000000000000000000000000000000..e6f1da85f7efbead0864a0489356780a31820912 --- /dev/null +++ b/example/input_smiles.csv @@ -0,0 +1,4 @@ +smiles +Cn4c(CCC(=O)Nc3ccc2ccn(CC[C@H](CO)n1cnc(C(N)=O)c1)c2c3)nc5ccccc45 +OCCCCCn1cnc2C(O)CN=CNc12 +Nc4nc(c1ccco1)c3ncn(C(=O)NCCc2ccccc2)c3n4 diff --git a/gcn_lib/__init__.py b/gcn_lib/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/gcn_lib/dense/__init__.py b/gcn_lib/dense/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..33cb888785e06c8057745defff95e5236ffeb913 --- /dev/null +++ b/gcn_lib/dense/__init__.py @@ -0,0 +1,4 @@ +from .torch_nn import * +from .torch_edge import * +from .torch_vertex import * + diff --git a/gcn_lib/dense/torch_edge.py b/gcn_lib/dense/torch_edge.py new file mode 100755 index 0000000000000000000000000000000000000000..43c326a6f8e3172fc7a57c3a9c4daa1e3eadc99d --- /dev/null +++ b/gcn_lib/dense/torch_edge.py @@ -0,0 +1,101 @@ +import torch +from torch import nn +from torch_cluster import knn_graph + + +class DenseDilated(nn.Module): + """ + Find dilated neighbor from neighbor list + + edge_index: (2, batch_size, num_points, k) + """ + def __init__(self, k=9, dilation=1, stochastic=False, epsilon=0.0): + super(DenseDilated, self).__init__() + self.dilation = dilation + self.stochastic = stochastic + self.epsilon = epsilon + self.k = k + + def forward(self, edge_index): + if self.stochastic: + if torch.rand(1) < self.epsilon and self.training: + num = self.k * self.dilation + randnum = torch.randperm(num)[:self.k] + edge_index = edge_index[:, :, :, randnum] + else: + edge_index = edge_index[:, :, :, ::self.dilation] + else: + edge_index = edge_index[:, :, :, ::self.dilation] + return edge_index + + +def pairwise_distance(x): + """ + Compute pairwise distance of a point cloud. + Args: + x: tensor (batch_size, num_points, num_dims) + Returns: + pairwise distance: (batch_size, num_points, num_points) + """ + x_inner = -2*torch.matmul(x, x.transpose(2, 1)) + x_square = torch.sum(torch.mul(x, x), dim=-1, keepdim=True) + return x_square + x_inner + x_square.transpose(2, 1) + + +def dense_knn_matrix(x, k=16): + """Get KNN based on the pairwise distance. + Args: + x: (batch_size, num_dims, num_points, 1) + k: int + Returns: + nearest neighbors: (batch_size, num_points ,k) (batch_size, num_points, k) + """ + with torch.no_grad(): + x = x.transpose(2, 1).squeeze(-1) + batch_size, n_points, n_dims = x.shape + _, nn_idx = torch.topk(-pairwise_distance(x.detach()), k=k) + center_idx = torch.arange(0, n_points, device=x.device).repeat(batch_size, k, 1).transpose(2, 1) + return torch.stack((nn_idx, center_idx), dim=0) + + +class DenseDilatedKnnGraph(nn.Module): + """ + Find the neighbors' indices based on dilated knn + """ + def __init__(self, k=9, dilation=1, stochastic=False, epsilon=0.0): + super(DenseDilatedKnnGraph, self).__init__() + self.dilation = dilation + self.stochastic = stochastic + self.epsilon = epsilon + self.k = k + self._dilated = DenseDilated(k, dilation, stochastic, epsilon) + self.knn = dense_knn_matrix + + def forward(self, x): + edge_index = self.knn(x, self.k * self.dilation) + return self._dilated(edge_index) + + +class DilatedKnnGraph(nn.Module): + """ + Find the neighbors' indices based on dilated knn + """ + def __init__(self, k=9, dilation=1, stochastic=False, epsilon=0.0): + super(DilatedKnnGraph, self).__init__() + self.dilation = dilation + self.stochastic = stochastic + self.epsilon = epsilon + self.k = k + self._dilated = DenseDilated(k, dilation, stochastic, epsilon) + self.knn = knn_graph + + def forward(self, x): + x = x.squeeze(-1) + B, C, N = x.shape + edge_index = [] + for i in range(B): + edgeindex = self.knn(x[i].contiguous().transpose(1, 0).contiguous(), self.k * self.dilation) + edgeindex = edgeindex.view(2, N, self.k * self.dilation) + edge_index.append(edgeindex) + edge_index = torch.stack(edge_index, dim=1) + return self._dilated(edge_index) diff --git a/gcn_lib/dense/torch_nn.py b/gcn_lib/dense/torch_nn.py new file mode 100755 index 0000000000000000000000000000000000000000..d5eae1d60abf780c2d1910f65f7961047d65beac --- /dev/null +++ b/gcn_lib/dense/torch_nn.py @@ -0,0 +1,93 @@ +import torch +from torch import nn +from torch.nn import Sequential as Seq, Linear as Lin, Conv2d + + +############################## +# Basic layers +############################## +def act_layer(act, inplace=False, neg_slope=0.2, n_prelu=1): + # activation layer + + act = act.lower() + if act == 'relu': + layer = nn.ReLU(inplace) + elif act == 'leakyrelu': + layer = nn.LeakyReLU(neg_slope, inplace) + elif act == 'prelu': + layer = nn.PReLU(num_parameters=n_prelu, init=neg_slope) + else: + raise NotImplementedError('activation layer [%s] is not found' % act) + return layer + + +def norm_layer(norm, nc): + # normalization layer 2d + norm = norm.lower() + if norm == 'batch': + layer = nn.BatchNorm2d(nc, affine=True) + elif norm == 'instance': + layer = nn.InstanceNorm2d(nc, affine=False) + else: + raise NotImplementedError('normalization layer [%s] is not found' % norm) + return layer + + +class MLP(Seq): + def __init__(self, channels, act='relu', norm=None, bias=True): + m = [] + for i in range(1, len(channels)): + m.append(Lin(channels[i - 1], channels[i], bias)) + if act is not None and act.lower() != 'none': + m.append(act_layer(act)) + if norm is not None and norm.lower() != 'none': + m.append(norm_layer(norm, channels[-1])) + super(MLP, self).__init__(*m) + + +class BasicConv(Seq): + def __init__(self, channels, act='relu', norm=None, bias=True, drop=0.): + m = [] + for i in range(1, len(channels)): + m.append(Conv2d(channels[i - 1], channels[i], 1, bias=bias)) + if act is not None and act.lower() != 'none': + m.append(act_layer(act)) + if norm is not None and norm.lower() != 'none': + m.append(norm_layer(norm, channels[-1])) + if drop > 0: + m.append(nn.Dropout2d(drop)) + + super(BasicConv, self).__init__(*m) + + self.reset_parameters() + + def reset_parameters(self): + for m in self.modules(): + if isinstance(m, nn.Conv2d): + nn.init.kaiming_normal_(m.weight) + if m.bias is not None: + nn.init.zeros_(m.bias) + elif isinstance(m, nn.BatchNorm2d) or isinstance(m, nn.InstanceNorm2d): + m.weight.data.fill_(1) + m.bias.data.zero_() + + +def batched_index_select(inputs, index): + """ + + :param inputs: torch.Size([batch_size, num_dims, num_vertices, 1]) + :param index: torch.Size([batch_size, num_vertices, k]) + :return: torch.Size([batch_size, num_dims, num_vertices, k]) + """ + + batch_size, num_dims, num_vertices, _ = inputs.shape + k = index.shape[2] + idx = torch.arange(0, batch_size) * num_vertices + idx = idx.view(batch_size, -1) + + inputs = inputs.transpose(2, 1).contiguous().view(-1, num_dims) + index = index.view(batch_size, -1) + idx.type(index.dtype).to(inputs.device) + index = index.view(-1) + + return torch.index_select(inputs, 0, index).view(batch_size, -1, num_dims).transpose(2, 1).view(batch_size, num_dims, -1, k) + diff --git a/gcn_lib/dense/torch_vertex.py b/gcn_lib/dense/torch_vertex.py new file mode 100755 index 0000000000000000000000000000000000000000..8e4902459a95ecc3052268a72a9144bf21baabfd --- /dev/null +++ b/gcn_lib/dense/torch_vertex.py @@ -0,0 +1,115 @@ +import torch +from torch import nn +from .torch_nn import BasicConv, batched_index_select +from .torch_edge import DenseDilatedKnnGraph, DilatedKnnGraph +import torch.nn.functional as F + + +class MRConv2d(nn.Module): + """ + Max-Relative Graph Convolution (Paper: https://arxiv.org/abs/1904.03751) for dense data type + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True): + super(MRConv2d, self).__init__() + self.nn = BasicConv([in_channels*2, out_channels], act, norm, bias) + + def forward(self, x, edge_index): + x_i = batched_index_select(x, edge_index[1]) + x_j = batched_index_select(x, edge_index[0]) + x_j, _ = torch.max(x_j - x_i, -1, keepdim=True) + return self.nn(torch.cat([x, x_j], dim=1)) + + +class EdgeConv2d(nn.Module): + """ + Edge convolution layer (with activation, batch normalization) for dense data type + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True): + super(EdgeConv2d, self).__init__() + self.nn = BasicConv([in_channels * 2, out_channels], act, norm, bias) + + def forward(self, x, edge_index): + x_i = batched_index_select(x, edge_index[1]) + x_j = batched_index_select(x, edge_index[0]) + max_value, _ = torch.max(self.nn(torch.cat([x_i, x_j - x_i], dim=1)), -1, keepdim=True) + return max_value + + +class GraphConv2d(nn.Module): + """ + Static graph convolution layer + """ + def __init__(self, in_channels, out_channels, conv='edge', act='relu', norm=None, bias=True): + super(GraphConv2d, self).__init__() + if conv == 'edge': + self.gconv = EdgeConv2d(in_channels, out_channels, act, norm, bias) + elif conv == 'mr': + self.gconv = MRConv2d(in_channels, out_channels, act, norm, bias) + else: + raise NotImplementedError('conv:{} is not supported'.format(conv)) + + def forward(self, x, edge_index): + return self.gconv(x, edge_index) + + +class DynConv2d(GraphConv2d): + """ + Dynamic graph convolution layer + """ + def __init__(self, in_channels, out_channels, kernel_size=9, dilation=1, conv='edge', act='relu', + norm=None, bias=True, stochastic=False, epsilon=0.0, knn='matrix'): + super(DynConv2d, self).__init__(in_channels, out_channels, conv, act, norm, bias) + self.k = kernel_size + self.d = dilation + if knn == 'matrix': + self.dilated_knn_graph = DenseDilatedKnnGraph(kernel_size, dilation, stochastic, epsilon) + else: + self.dilated_knn_graph = DilatedKnnGraph(kernel_size, dilation, stochastic, epsilon) + + def forward(self, x): + edge_index = self.dilated_knn_graph(x) + return super(DynConv2d, self).forward(x, edge_index) + + +class PlainDynBlock2d(nn.Module): + """ + Plain Dynamic graph convolution block + """ + def __init__(self, in_channels, kernel_size=9, dilation=1, conv='edge', act='relu', norm=None, + bias=True, stochastic=False, epsilon=0.0, knn='matrix'): + super(PlainDynBlock2d, self).__init__() + self.body = DynConv2d(in_channels, in_channels, kernel_size, dilation, conv, + act, norm, bias, stochastic, epsilon, knn) + + def forward(self, x): + return self.body(x) + + +class ResDynBlock2d(nn.Module): + """ + Residual Dynamic graph convolution block + """ + def __init__(self, in_channels, kernel_size=9, dilation=1, conv='edge', act='relu', norm=None, + bias=True, stochastic=False, epsilon=0.0, knn='matrix', res_scale=1): + super(ResDynBlock2d, self).__init__() + self.body = DynConv2d(in_channels, in_channels, kernel_size, dilation, conv, + act, norm, bias, stochastic, epsilon, knn) + self.res_scale = res_scale + + def forward(self, x): + return self.body(x) + x*self.res_scale + + +class DenseDynBlock2d(nn.Module): + """ + Dense Dynamic graph convolution block + """ + def __init__(self, in_channels, out_channels=64, kernel_size=9, dilation=1, conv='edge', + act='relu', norm=None,bias=True, stochastic=False, epsilon=0.0, knn='matrix'): + super(DenseDynBlock2d, self).__init__() + self.body = DynConv2d(in_channels, out_channels, kernel_size, dilation, conv, + act, norm, bias, stochastic, epsilon, knn) + + def forward(self, x): + dense = self.body(x) + return torch.cat((x, dense), 1) diff --git a/gcn_lib/sparse/__init__.py b/gcn_lib/sparse/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..33cb888785e06c8057745defff95e5236ffeb913 --- /dev/null +++ b/gcn_lib/sparse/__init__.py @@ -0,0 +1,4 @@ +from .torch_nn import * +from .torch_edge import * +from .torch_vertex import * + diff --git a/gcn_lib/sparse/torch_edge.py b/gcn_lib/sparse/torch_edge.py new file mode 100755 index 0000000000000000000000000000000000000000..0b5edea3155103969344470f9703c0e292580718 --- /dev/null +++ b/gcn_lib/sparse/torch_edge.py @@ -0,0 +1,113 @@ +import torch +from torch import nn +from torch_cluster import knn_graph + + +class Dilated(nn.Module): + """ + Find dilated neighbor from neighbor list + """ + def __init__(self, k=9, dilation=1, stochastic=False, epsilon=0.0): + super(Dilated, self).__init__() + self.dilation = dilation + self.stochastic = stochastic + self.epsilon = epsilon + self.k = k + + def forward(self, edge_index, batch=None): + if self.stochastic: + if torch.rand(1) < self.epsilon and self.training: + num = self.k * self.dilation + randnum = torch.randperm(num)[:self.k] + edge_index = edge_index.view(2, -1, num) + edge_index = edge_index[:, :, randnum] + return edge_index.view(2, -1) + else: + edge_index = edge_index[:, ::self.dilation] + else: + edge_index = edge_index[:, ::self.dilation] + return edge_index + + +class DilatedKnnGraph(nn.Module): + """ + Find the neighbors' indices based on dilated knn + """ + def __init__(self, k=9, dilation=1, stochastic=False, epsilon=0.0, knn='matrix'): + super(DilatedKnnGraph, self).__init__() + self.dilation = dilation + self.stochastic = stochastic + self.epsilon = epsilon + self.k = k + self._dilated = Dilated(k, dilation, stochastic, epsilon) + if knn == 'matrix': + self.knn = knn_graph_matrix + else: + self.knn = knn_graph + + def forward(self, x, batch): + edge_index = self.knn(x, self.k * self.dilation, batch) + return self._dilated(edge_index, batch) + + +def pairwise_distance(x): + """ + Compute pairwise distance of a point cloud. + Args: + x: tensor (batch_size, num_points, num_dims) + Returns: + pairwise distance: (batch_size, num_points, num_points) + """ + x_inner = -2*torch.matmul(x, x.transpose(2, 1)) + x_square = torch.sum(torch.mul(x, x), dim=-1, keepdim=True) + return x_square + x_inner + x_square.transpose(2, 1) + + +def knn_matrix(x, k=16, batch=None): + """Get KNN based on the pairwise distance. + Args: + pairwise distance: (num_points, num_points) + k: int + Returns: + nearest neighbors: (num_points*k ,1) (num_points, k) + """ + with torch.no_grad(): + if batch is None: + batch_size = 1 + else: + batch_size = batch[-1] + 1 + x = x.view(batch_size, -1, x.shape[-1]) + + neg_adj = -pairwise_distance(x.detach()) + _, nn_idx = torch.topk(neg_adj, k=k) + del neg_adj + + n_points = x.shape[1] + start_idx = torch.arange(0, n_points*batch_size, n_points).long().view(batch_size, 1, 1) + if x.is_cuda: + start_idx = start_idx.cuda() + nn_idx += start_idx + del start_idx + + if x.is_cuda: + torch.cuda.empty_cache() + + nn_idx = nn_idx.view(1, -1) + center_idx = torch.arange(0, n_points*batch_size).repeat(k, 1).transpose(1, 0).contiguous().view(1, -1) + if x.is_cuda: + center_idx = center_idx.cuda() + return nn_idx, center_idx + + +def knn_graph_matrix(x, k=16, batch=None): + """Construct edge feature for each point + Args: + x: (num_points, num_dims) + batch: (num_points, ) + k: int + Returns: + edge_index: (2, num_points*k) + """ + nn_idx, center_idx = knn_matrix(x, k, batch) + return torch.cat((nn_idx, center_idx), dim=0) + diff --git a/gcn_lib/sparse/torch_message.py b/gcn_lib/sparse/torch_message.py new file mode 100755 index 0000000000000000000000000000000000000000..92de041deabbb675b3d048549bd4356742fbfcba --- /dev/null +++ b/gcn_lib/sparse/torch_message.py @@ -0,0 +1,98 @@ +import torch +import torch.nn.functional as F +from torch_geometric.nn import MessagePassing +from torch_scatter import scatter, scatter_softmax +from torch_geometric.utils import degree + + +class GenMessagePassing(MessagePassing): + def __init__(self, aggr='softmax', + t=1.0, learn_t=False, + p=1.0, learn_p=False, + y=0.0, learn_y=False): + + if aggr in ['softmax_sg', 'softmax', 'softmax_sum']: + + super(GenMessagePassing, self).__init__(aggr=None) + self.aggr = aggr + + if learn_t and (aggr == 'softmax' or aggr == 'softmax_sum'): + self.learn_t = True + self.t = torch.nn.Parameter(torch.Tensor([t]), requires_grad=True) + else: + self.learn_t = False + self.t = t + + if aggr == 'softmax_sum': + self.y = torch.nn.Parameter(torch.Tensor([y]), requires_grad=learn_y) + + elif aggr in ['power', 'power_sum']: + + super(GenMessagePassing, self).__init__(aggr=None) + self.aggr = aggr + + if learn_p: + self.p = torch.nn.Parameter(torch.Tensor([p]), requires_grad=True) + else: + self.p = p + + if aggr == 'power_sum': + self.y = torch.nn.Parameter(torch.Tensor([y]), requires_grad=learn_y) + else: + super(GenMessagePassing, self).__init__(aggr=aggr) + + def aggregate(self, inputs, index, ptr=None, dim_size=None): + + if self.aggr in ['add', 'mean', 'max', None]: + return super(GenMessagePassing, self).aggregate(inputs, index, ptr, dim_size) + + elif self.aggr in ['softmax_sg', 'softmax', 'softmax_sum']: + + if self.learn_t: + out = scatter_softmax(inputs*self.t, index, dim=self.node_dim) + else: + with torch.no_grad(): + out = scatter_softmax(inputs*self.t, index, dim=self.node_dim) + + out = scatter(inputs*out, index, dim=self.node_dim, + dim_size=dim_size, reduce='sum') + + if self.aggr == 'softmax_sum': + self.sigmoid_y = torch.sigmoid(self.y) + degrees = degree(index, num_nodes=dim_size).unsqueeze(1) + out = torch.pow(degrees, self.sigmoid_y) * out + + return out + + + elif self.aggr in ['power', 'power_sum']: + min_value, max_value = 1e-7, 1e1 + torch.clamp_(inputs, min_value, max_value) + out = scatter(torch.pow(inputs, self.p), index, dim=self.node_dim, + dim_size=dim_size, reduce='mean') + torch.clamp_(out, min_value, max_value) + out = torch.pow(out, 1/self.p) + + if self.aggr == 'power_sum': + self.sigmoid_y = torch.sigmoid(self.y) + degrees = degree(index, num_nodes=dim_size).unsqueeze(1) + out = torch.pow(degrees, self.sigmoid_y) * out + + return out + + else: + raise NotImplementedError('To be implemented') + + +class MsgNorm(torch.nn.Module): + def __init__(self, learn_msg_scale=False): + super(MsgNorm, self).__init__() + + self.msg_scale = torch.nn.Parameter(torch.Tensor([1.0]), + requires_grad=learn_msg_scale) + + def forward(self, x, msg, p=2): + msg = F.normalize(msg, p=p, dim=1) + x_norm = x.norm(p=p, dim=1, keepdim=True) + msg = msg * x_norm * self.msg_scale + return msg diff --git a/gcn_lib/sparse/torch_nn.py b/gcn_lib/sparse/torch_nn.py new file mode 100755 index 0000000000000000000000000000000000000000..3ace4d7d091c0374195361b32c3d90b4cb3e191f --- /dev/null +++ b/gcn_lib/sparse/torch_nn.py @@ -0,0 +1,160 @@ +import torch +from torch import nn +from torch.nn import Sequential as Seq, Linear as Lin +from utils.data_util import get_atom_feature_dims, get_bond_feature_dims + + +############################## +# Basic layers +############################## +def act_layer(act_type, inplace=False, neg_slope=0.2, n_prelu=1): + # activation layer + act = act_type.lower() + if act == 'relu': + layer = nn.ReLU(inplace) + elif act == 'leakyrelu': + layer = nn.LeakyReLU(neg_slope, inplace) + elif act == 'prelu': + layer = nn.PReLU(num_parameters=n_prelu, init=neg_slope) + else: + raise NotImplementedError('activation layer [%s] is not found' % act) + return layer + + +def norm_layer(norm_type, nc): + # normalization layer 1d + norm = norm_type.lower() + if norm == 'batch': + layer = nn.BatchNorm1d(nc, affine=True) + elif norm == 'layer': + layer = nn.LayerNorm(nc, elementwise_affine=True) + elif norm == 'instance': + layer = nn.InstanceNorm1d(nc, affine=False) + else: + raise NotImplementedError('normalization layer [%s] is not found' % norm) + return layer + + +class MultiSeq(Seq): + def __init__(self, *args): + super(MultiSeq, self).__init__(*args) + + def forward(self, *inputs): + for module in self._modules.values(): + if type(inputs) == tuple: + inputs = module(*inputs) + else: + inputs = module(inputs) + return inputs + + +class MLP(Seq): + def __init__(self, channels, act='relu', + norm=None, bias=True, + drop=0., last_lin=False): + m = [] + + for i in range(1, len(channels)): + + m.append(Lin(channels[i - 1], channels[i], bias)) + + if (i == len(channels) - 1) and last_lin: + pass + else: + if norm is not None and norm.lower() != 'none': + m.append(norm_layer(norm, channels[i])) + if act is not None and act.lower() != 'none': + m.append(act_layer(act)) + if drop > 0: + m.append(nn.Dropout2d(drop)) + + self.m = m + super(MLP, self).__init__(*self.m) + + +class AtomEncoder(nn.Module): + + def __init__(self, emb_dim): + super(AtomEncoder, self).__init__() + + self.atom_embedding_list = nn.ModuleList() + full_atom_feature_dims = get_atom_feature_dims() + + for i, dim in enumerate(full_atom_feature_dims): + emb = nn.Embedding(dim, emb_dim) + nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + def forward(self, x): + x_embedding = 0 + for i in range(x.shape[1]): + x_embedding += self.atom_embedding_list[i](x[:, i]) + + return x_embedding + + +class BondEncoder(nn.Module): + + def __init__(self, emb_dim): + super(BondEncoder, self).__init__() + + self.bond_embedding_list = nn.ModuleList() + full_bond_feature_dims = get_bond_feature_dims() + + for i, dim in enumerate(full_bond_feature_dims): + emb = nn.Embedding(dim, emb_dim) + nn.init.xavier_uniform_(emb.weight.data) + self.bond_embedding_list.append(emb) + + def forward(self, edge_attr): + bond_embedding = 0 + for i in range(edge_attr.shape[1]): + bond_embedding += self.bond_embedding_list[i](edge_attr[:, i]) + + return bond_embedding + +class MM_BondEncoder(nn.Module): + #Replaces de lookup in embedding module by one-hot-encoding + # followed by matrix multiplication to allow Float type input + # instead of Long type input (backpropagate through layer) + + def __init__(self, emb_dim): + super(MM_BondEncoder, self).__init__() + + self.bond_embedding_list = nn.ModuleList() + self.full_bond_feature_dims = get_bond_feature_dims() + + for i, dim in enumerate(self.full_bond_feature_dims): + emb = nn.Linear(dim, emb_dim, bias=False) + nn.init.xavier_uniform_(emb.weight.data) + self.bond_embedding_list.append(emb) + + def forward(self, edge_attr): + #Change each feature in edge_attr to one-hot-vector and embed + edge_attr1, edge_attr2, edge_attr3 = torch.split(edge_attr, self.full_bond_feature_dims, dim=1) + bond_embedding = self.bond_embedding_list[0](edge_attr1) + self.bond_embedding_list[1](edge_attr2) + self.bond_embedding_list[2](edge_attr3) + return bond_embedding + +class MM_AtomEncoder(nn.Module): + #Replaces de lookup in embedding module by one-hot-encoding + # followed by matrix multiplication to allow Float type input + # instead of Long type input (backpropagate through layer) + + def __init__(self, emb_dim): + super(MM_AtomEncoder, self).__init__() + + self.atom_embedding_list = nn.ModuleList() + self.full_atom_feature_dims = get_atom_feature_dims() + + for i, dim in enumerate(self.full_atom_feature_dims): + emb = nn.Linear(dim, emb_dim, bias=False) + nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + def forward(self, x): + #Change each feature in edge_attr to one-hot-vector and embed + split = torch.split(x, self.full_atom_feature_dims, dim=1) + atom_embedding = 0 + for i in range(len(self.full_atom_feature_dims)): + atom_embedding += self.atom_embedding_list[i](split[i]) + return atom_embedding \ No newline at end of file diff --git a/gcn_lib/sparse/torch_vertex.py b/gcn_lib/sparse/torch_vertex.py new file mode 100755 index 0000000000000000000000000000000000000000..278705862d91501d595049b0cb436eba85a18ea8 --- /dev/null +++ b/gcn_lib/sparse/torch_vertex.py @@ -0,0 +1,355 @@ +import torch +from torch import nn +import torch.nn.functional as F +import torch_geometric as tg +from .torch_nn import MLP, act_layer, norm_layer, BondEncoder, MM_BondEncoder +from .torch_edge import DilatedKnnGraph +from .torch_message import GenMessagePassing, MsgNorm +from torch_geometric.utils import remove_self_loops, add_self_loops + + +class GENConv(GenMessagePassing): + """ + GENeralized Graph Convolution (GENConv): https://arxiv.org/pdf/2006.07739.pdf + SoftMax & PowerMean Aggregation + """ + def __init__(self, in_dim, emb_dim, args, + aggr='softmax', + t=1.0, learn_t=False, + p=1.0, learn_p=False, + y=0.0, learn_y=False, + msg_norm=False, learn_msg_scale=True, + encode_edge=False, bond_encoder=False, + edge_feat_dim=None, + norm='batch', mlp_layers=2, + eps=1e-7): + + super(GENConv, self).__init__(aggr=aggr, + t=t, learn_t=learn_t, + p=p, learn_p=learn_p, + y=y, learn_y=learn_y) + + channels_list = [in_dim] + + for i in range(mlp_layers-1): + channels_list.append(in_dim*2) + + channels_list.append(emb_dim) + + self.mlp = MLP(channels=channels_list, + norm=norm, + last_lin=True) + + self.msg_encoder = torch.nn.ReLU() + self.eps = eps + + self.msg_norm = msg_norm + self.encode_edge = encode_edge + self.bond_encoder = bond_encoder + self.advs = args.advs + if msg_norm: + self.msg_norm = MsgNorm(learn_msg_scale=learn_msg_scale) + else: + self.msg_norm = None + + if self.encode_edge: + if self.bond_encoder: + if self.advs: + self.edge_encoder = MM_BondEncoder(emb_dim=in_dim) + else: + self.edge_encoder = BondEncoder(emb_dim=in_dim) + else: + self.edge_encoder = torch.nn.Linear(edge_feat_dim, in_dim) + + def forward(self, x, edge_index, edge_attr=None): + x = x + + if self.encode_edge and edge_attr is not None: + edge_emb = self.edge_encoder(edge_attr) + else: + edge_emb = edge_attr + + m = self.propagate(edge_index, x=x, edge_attr=edge_emb) + + if self.msg_norm is not None: + m = self.msg_norm(x, m) + + h = x + m + out = self.mlp(h) + + return out + + def message(self, x_j, edge_attr=None): + + if edge_attr is not None: + msg = x_j + edge_attr + else: + msg = x_j + + return self.msg_encoder(msg) + self.eps + + def update(self, aggr_out): + return aggr_out + + +class MRConv(nn.Module): + """ + Max-Relative Graph Convolution (Paper: https://arxiv.org/abs/1904.03751) + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True, aggr='max'): + super(MRConv, self).__init__() + self.nn = MLP([in_channels*2, out_channels], act, norm, bias) + self.aggr = aggr + + def forward(self, x, edge_index): + """""" + x_j = tg.utils.scatter_(self.aggr, torch.index_select(x, 0, edge_index[0]) - torch.index_select(x, 0, edge_index[1]), edge_index[1], dim_size=x.shape[0]) + return self.nn(torch.cat([x, x_j], dim=1)) + + +class EdgConv(tg.nn.EdgeConv): + """ + Edge convolution layer (with activation, batch normalization) + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True, aggr='max'): + super(EdgConv, self).__init__(MLP([in_channels*2, out_channels], act, norm, bias), aggr) + + def forward(self, x, edge_index): + return super(EdgConv, self).forward(x, edge_index) + + +class GATConv(nn.Module): + """ + Graph Attention Convolution layer (with activation, batch normalization) + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True, heads=8): + super(GATConv, self).__init__() + self.gconv = tg.nn.GATConv(in_channels, out_channels, heads, bias=bias) + m =[] + if act: + m.append(act_layer(act)) + if norm: + m.append(norm_layer(norm, out_channels)) + self.unlinear = nn.Sequential(*m) + + def forward(self, x, edge_index): + out = self.unlinear(self.gconv(x, edge_index)) + return out + + +class SAGEConv(tg.nn.SAGEConv): + r"""The GraphSAGE operator from the `"Inductive Representation Learning on + Large Graphs" `_ paper + + .. math:: + \mathbf{\hat{x}}_i &= \mathbf{\Theta} \cdot + \mathrm{mean}_{j \in \mathcal{N(i) \cup \{ i \}}}(\mathbf{x}_j) + + \mathbf{x}^{\prime}_i &= \frac{\mathbf{\hat{x}}_i} + {\| \mathbf{\hat{x}}_i \|_2}. + + Args: + in_channels (int): Size of each input sample. + out_channels (int): Size of each output sample. + normalize (bool, optional): If set to :obj:`False`, output features + will not be :math:`\ell_2`-normalized. (default: :obj:`True`) + bias (bool, optional): If set to :obj:`False`, the layer will not learn + an additive bias. (default: :obj:`True`) + **kwargs (optional): Additional arguments of + :class:`torch_geometric.nn.conv.MessagePassing`. + """ + + def __init__(self, + in_channels, + out_channels, + nn, + norm=True, + bias=True, + relative=False, + **kwargs): + self.relative = relative + if norm is not None: + super(SAGEConv, self).__init__(in_channels, out_channels, True, bias, **kwargs) + else: + super(SAGEConv, self).__init__(in_channels, out_channels, False, bias, **kwargs) + self.nn = nn + + def forward(self, x, edge_index, size=None): + """""" + if size is None: + edge_index, _ = remove_self_loops(edge_index) + edge_index, _ = add_self_loops(edge_index, num_nodes=x.size(0)) + + x = x.unsqueeze(-1) if x.dim() == 1 else x + return self.propagate(edge_index, size=size, x=x) + + def message(self, x_i, x_j): + if self.relative: + x = torch.matmul(x_j - x_i, self.weight) + else: + x = torch.matmul(x_j, self.weight) + return x + + def update(self, aggr_out, x): + out = self.nn(torch.cat((x, aggr_out), dim=1)) + if self.bias is not None: + out = out + self.bias + if self.normalize: + out = F.normalize(out, p=2, dim=-1) + return out + + +class RSAGEConv(SAGEConv): + """ + Residual SAGE convolution layer (with activation, batch normalization) + """ + + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True, relative=False): + nn = MLP([out_channels + in_channels, out_channels], act, norm, bias) + super(RSAGEConv, self).__init__(in_channels, out_channels, nn, norm, bias, relative) + + +class SemiGCNConv(nn.Module): + """ + SemiGCN convolution layer (with activation, batch normalization) + """ + + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True): + super(SemiGCNConv, self).__init__() + self.gconv = tg.nn.GCNConv(in_channels, out_channels, bias=bias) + m = [] + if act: + m.append(act_layer(act)) + if norm: + m.append(norm_layer(norm, out_channels)) + self.unlinear = nn.Sequential(*m) + + def forward(self, x, edge_index): + out = self.unlinear(self.gconv(x, edge_index)) + return out + + +class GinConv(tg.nn.GINConv): + """ + GINConv layer (with activation, batch normalization) + """ + def __init__(self, in_channels, out_channels, act='relu', norm=None, bias=True, aggr='add'): + super(GinConv, self).__init__(MLP([in_channels, out_channels], act, norm, bias)) + + def forward(self, x, edge_index): + return super(GinConv, self).forward(x, edge_index) + + +class GraphConv(nn.Module): + """ + Static graph convolution layer + """ + def __init__(self, in_channels, out_channels, conv='edge', + act='relu', norm=None, bias=True, heads=8): + super(GraphConv, self).__init__() + if conv.lower() == 'edge': + self.gconv = EdgConv(in_channels, out_channels, act, norm, bias) + elif conv.lower() == 'mr': + self.gconv = MRConv(in_channels, out_channels, act, norm, bias) + elif conv.lower() == 'gat': + self.gconv = GATConv(in_channels, out_channels//heads, act, norm, bias, heads) + elif conv.lower() == 'gcn': + self.gconv = SemiGCNConv(in_channels, out_channels, act, norm, bias) + elif conv.lower() == 'gin': + self.gconv = GinConv(in_channels, out_channels, act, norm, bias) + elif conv.lower() == 'sage': + self.gconv = RSAGEConv(in_channels, out_channels, act, norm, bias, False) + elif conv.lower() == 'rsage': + self.gconv = RSAGEConv(in_channels, out_channels, act, norm, bias, True) + else: + raise NotImplementedError('conv {} is not implemented'.format(conv)) + + def forward(self, x, edge_index): + return self.gconv(x, edge_index) + + +class DynConv(GraphConv): + """ + Dynamic graph convolution layer + """ + def __init__(self, in_channels, out_channels, kernel_size=9, dilation=1, conv='edge', act='relu', + norm=None, bias=True, heads=8, **kwargs): + super(DynConv, self).__init__(in_channels, out_channels, conv, act, norm, bias, heads) + self.k = kernel_size + self.d = dilation + self.dilated_knn_graph = DilatedKnnGraph(kernel_size, dilation, **kwargs) + + def forward(self, x, batch=None): + edge_index = self.dilated_knn_graph(x, batch) + return super(DynConv, self).forward(x, edge_index) + + +class PlainDynBlock(nn.Module): + """ + Plain Dynamic graph convolution block + """ + def __init__(self, channels, kernel_size=9, dilation=1, conv='edge', act='relu', norm=None, + bias=True, res_scale=1, **kwargs): + super(PlainDynBlock, self).__init__() + self.body = DynConv(channels, channels, kernel_size, dilation, conv, + act, norm, bias, **kwargs) + self.res_scale = res_scale + + def forward(self, x, batch=None): + return self.body(x, batch), batch + + +class ResDynBlock(nn.Module): + """ + Residual Dynamic graph convolution block + """ + def __init__(self, channels, kernel_size=9, dilation=1, conv='edge', act='relu', norm=None, + bias=True, res_scale=1, **kwargs): + super(ResDynBlock, self).__init__() + self.body = DynConv(channels, channels, kernel_size, dilation, conv, + act, norm, bias, **kwargs) + self.res_scale = res_scale + + def forward(self, x, batch=None): + return self.body(x, batch) + x*self.res_scale, batch + + +class DenseDynBlock(nn.Module): + """ + Dense Dynamic graph convolution block + """ + def __init__(self, in_channels, out_channels=64, kernel_size=9, dilation=1, conv='edge', act='relu', norm=None, bias=True, **kwargs): + super(DenseDynBlock, self).__init__() + self.body = DynConv(in_channels, out_channels, kernel_size, dilation, conv, + act, norm, bias, **kwargs) + + def forward(self, x, batch=None): + dense = self.body(x, batch) + return torch.cat((x, dense), 1), batch + + +class ResGraphBlock(nn.Module): + """ + Residual Static graph convolution block + """ + def __init__(self, channels, conv='edge', act='relu', norm=None, bias=True, heads=8, res_scale=1): + super(ResGraphBlock, self).__init__() + self.body = GraphConv(channels, channels, conv, act, norm, bias, heads) + self.res_scale = res_scale + + def forward(self, x, edge_index): + return self.body(x, edge_index) + x*self.res_scale, edge_index + + +class DenseGraphBlock(nn.Module): + """ + Dense Static graph convolution block + """ + def __init__(self, in_channels, out_channels, conv='edge', act='relu', norm=None, bias=True, heads=8): + super(DenseGraphBlock, self).__init__() + self.body = GraphConv(in_channels, out_channels, conv, act, norm, bias, heads) + + def forward(self, x, edge_index): + dense = self.body(x, edge_index) + return torch.cat((x, dense), 1), edge_index + diff --git a/gradio/title.md b/gradio/title.md new file mode 100644 index 0000000000000000000000000000000000000000..4c9bf6eac29e66f6d628620b4a9c65b477ee86cb --- /dev/null +++ b/gradio/title.md @@ -0,0 +1,19 @@ +
+
+
+ ⚛️ PLA-Net +
+
+
+   +   + +
+
+
+

+ Run Inference of PLA-Net for a single protein in the and multiple ligands to predict the binding affinities using Graph Neural Networks. +

+
+
+
\ No newline at end of file diff --git a/model/__init__.py b/model/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..1e3857693b276850c0b0c61d1d4064c530a32e3b --- /dev/null +++ b/model/__init__.py @@ -0,0 +1,4 @@ +import sys +import os +ROOT_DIR = os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) +sys.path.append(ROOT_DIR) diff --git a/model/model.py b/model/model.py new file mode 100755 index 0000000000000000000000000000000000000000..6f1f3a3028b69b1330b2d9f52828d13263265e6e --- /dev/null +++ b/model/model.py @@ -0,0 +1,246 @@ +import torch +import torch.nn.functional as F +from torch_geometric.nn import global_add_pool, global_mean_pool, global_max_pool + +from gcn_lib.sparse.torch_vertex import GENConv +from gcn_lib.sparse.torch_nn import norm_layer, MLP, MM_AtomEncoder + +from model.model_encoder import AtomEncoder, BondEncoder + +import logging + + +class DeeperGCN(torch.nn.Module): + def __init__(self, args, is_prot=False, saliency=False): + super(DeeperGCN, self).__init__() + + # Set PM configuration + if is_prot: + self.num_layers = args.num_layers_prot + mlp_layers = args.mlp_layers_prot + hidden_channels = args.hidden_channels_prot + self.msg_norm = args.msg_norm_prot + learn_msg_scale = args.learn_msg_scale_prot + self.conv_encode_edge = args.conv_encode_edge_prot + + # Set LM configuration + else: + self.num_layers = args.num_layers + mlp_layers = args.mlp_layers + hidden_channels = args.hidden_channels + self.msg_norm = args.msg_norm + learn_msg_scale = args.learn_msg_scale + self.conv_encode_edge = args.conv_encode_edge + + # Set overall model configuration + self.dropout = args.dropout + self.block = args.block + self.add_virtual_node = args.add_virtual_node + self.training = True + self.args = args + + num_classes = args.nclasses + conv = args.conv + aggr = args.gcn_aggr + t = args.t + self.learn_t = args.learn_t + p = args.p + self.learn_p = args.learn_p + + norm = args.norm + + graph_pooling = args.graph_pooling + + # Print model parameters + print( + "The number of layers {}".format(self.num_layers), + "Aggr aggregation method {}".format(aggr), + "block: {}".format(self.block), + ) + if self.block == "res+": + print("LN/BN->ReLU->GraphConv->Res") + elif self.block == "res": + print("GraphConv->LN/BN->ReLU->Res") + elif self.block == "dense": + raise NotImplementedError("To be implemented") + elif self.block == "plain": + print("GraphConv->LN/BN->ReLU") + else: + raise Exception("Unknown block Type") + + self.gcns = torch.nn.ModuleList() + self.norms = torch.nn.ModuleList() + + if self.add_virtual_node: + self.virtualnode_embedding = torch.nn.Embedding(1, hidden_channels) + torch.nn.init.constant_(self.virtualnode_embedding.weight.data, 0) + + self.mlp_virtualnode_list = torch.nn.ModuleList() + + for layer in range(self.num_layers - 1): + self.mlp_virtualnode_list.append(MLP([hidden_channels] * 3, norm=norm)) + + # Set GCN layer configuration + for layer in range(self.num_layers): + if conv == "gen": + gcn = GENConv( + hidden_channels, + hidden_channels, + args, + aggr=aggr, + t=t, + learn_t=self.learn_t, + p=p, + learn_p=self.learn_p, + msg_norm=self.msg_norm, + learn_msg_scale=learn_msg_scale, + encode_edge=self.conv_encode_edge, + bond_encoder=True, + norm=norm, + mlp_layers=mlp_layers, + ) + else: + raise Exception("Unknown Conv Type") + self.gcns.append(gcn) + self.norms.append(norm_layer(norm, hidden_channels)) + + # Set embbeding layers + self.atom_encoder = AtomEncoder(emb_dim=hidden_channels) + + if saliency: + self.atom_encoder = MM_AtomEncoder(emb_dim=hidden_channels) + else: + self.atom_encoder = AtomEncoder(emb_dim=hidden_channels) + + if not self.conv_encode_edge: + self.bond_encoder = BondEncoder(emb_dim=hidden_channels) + + # Set type of pooling + if graph_pooling == "sum": + self.pool = global_add_pool + elif graph_pooling == "mean": + self.pool = global_mean_pool + elif graph_pooling == "max": + self.pool = global_max_pool + else: + raise Exception("Unknown Pool Type") + + # Set classification layer + self.graph_pred_linear = torch.nn.Linear(hidden_channels, num_classes) + + def forward(self, input_batch, dropout=True, embeddings=False): + + x = input_batch.x + edge_index = input_batch.edge_index + edge_attr = input_batch.edge_attr + batch = input_batch.batch + + h = self.atom_encoder(x) + + if self.add_virtual_node: + virtualnode_embedding = self.virtualnode_embedding( + torch.zeros(batch[-1].item() + 1) + .to(edge_index.dtype) + .to(edge_index.device) + ) + h = h + virtualnode_embedding[batch] + + if self.conv_encode_edge: + edge_emb = edge_attr + else: + edge_emb = self.bond_encoder(edge_attr) + + if self.block == "res+": + + h = self.gcns[0](h, edge_index, edge_emb) + + for layer in range(1, self.num_layers): + h1 = self.norms[layer - 1](h) + h2 = F.relu(h1) + if dropout: + h2 = F.dropout(h2, p=self.dropout, training=self.training) + + if self.add_virtual_node: + virtualnode_embedding_temp = ( + global_add_pool(h2, batch) + virtualnode_embedding + ) + if dropout: + virtualnode_embedding = F.dropout( + self.mlp_virtualnode_list[layer - 1]( + virtualnode_embedding_temp + ), + self.dropout, + training=self.training, + ) + + h2 = h2 + virtualnode_embedding[batch] + + h = self.gcns[layer](h2, edge_index, edge_emb) + h + + h = self.norms[self.num_layers - 1](h) + if dropout: + h = F.dropout(h, p=self.dropout, training=self.training) + + elif self.block == "res": + + h = F.relu(self.norms[0](self.gcns[0](h, edge_index, edge_emb))) + h = F.dropout(h, p=self.dropout, training=self.training) + + for layer in range(1, self.num_layers): + h1 = self.gcns[layer](h, edge_index, edge_emb) + h2 = self.norms[layer](h1) + h = F.relu(h2) + h + h = F.dropout(h, p=self.dropout, training=self.training) + + elif self.block == "dense": + raise NotImplementedError("To be implemented") + + elif self.block == "plain": + + h = F.relu(self.norms[0](self.gcns[0](h, edge_index, edge_emb))) + h = F.dropout(h, p=self.dropout, training=self.training) + + for layer in range(1, self.num_layers): + h1 = self.gcns[layer](h, edge_index, edge_emb) + h2 = self.norms[layer](h1) + if layer != (self.num_layers - 1): + h = F.relu(h2) + else: + h = h2 + h = F.dropout(h, p=self.dropout, training=self.training) + else: + raise Exception("Unknown block Type") + + h_graph = self.pool(h, batch) + + if self.args.use_prot or embeddings: + return h_graph + else: + return self.graph_pred_linear(h_graph) + + def print_params(self, epoch=None, final=False): + + if self.learn_t: + ts = [] + for gcn in self.gcns: + ts.append(gcn.t.item()) + if final: + print("Final t {}".format(ts)) + else: + logging.info("Epoch {}, t {}".format(epoch, ts)) + if self.learn_p: + ps = [] + for gcn in self.gcns: + ps.append(gcn.p.item()) + if final: + print("Final p {}".format(ps)) + else: + logging.info("Epoch {}, p {}".format(epoch, ps)) + if self.msg_norm: + ss = [] + for gcn in self.gcns: + ss.append(gcn.msg_norm.msg_scale.item()) + if final: + print("Final s {}".format(ss)) + else: + logging.info("Epoch {}, s {}".format(epoch, ss)) diff --git a/model/model_concatenation.py b/model/model_concatenation.py new file mode 100755 index 0000000000000000000000000000000000000000..4ae3d39d7d7769dce76b4f4f7d49e7119694d5a0 --- /dev/null +++ b/model/model_concatenation.py @@ -0,0 +1,92 @@ +import torch +import torch.nn as nn +import torch.nn.functional as F + +from gcn_lib.sparse.torch_nn import MLP + +from model.model import DeeperGCN + +import numpy as np +import logging + + +class PLANet(torch.nn.Module): + def __init__(self, args,saliency=False): + super(PLANet, self).__init__() + + # Args + self.args = args + # Molecule and protein networks + self.molecule_gcn = DeeperGCN(args, saliency=saliency) + self.target_gcn = DeeperGCN(args, is_prot=True) + + # Individual modules' final embbeding size + output_molecule = args.hidden_channels + output_protein = args.hidden_channels_prot + # Concatenated embbeding size + Final_output = output_molecule + output_protein + # Overall model's final embbeding size + hidden_channels = args.hidden_channels + + # Multiplier + if args.multi_concat: + self.multiplier_prot = torch.nn.Parameter(torch.zeros(hidden_channels)) + self.multiplier_ligand = torch.nn.Parameter(torch.ones(hidden_channels)) + elif self.args.MLP: + # MLP + hidden_channel = 64 + channels_concat = [256, hidden_channel, hidden_channel, 128] + self.concatenation_gcn = MLP(channels_concat, norm=args.norm, last_lin=True) + # breakpoint() + indices = np.diag_indices(hidden_channel) + tensor_linear_layer = torch.zeros(hidden_channel, Final_output) + tensor_linear_layer[indices[0], indices[1]] = 1 + self.concatenation_gcn[0].weight = torch.nn.Parameter(tensor_linear_layer) + self.concatenation_gcn[0].bias = torch.nn.Parameter( + torch.zeros(hidden_channel) + ) + else: + # Concatenation Layer + self.concatenation_gcn = nn.Linear(Final_output, hidden_channels) + indices = np.diag_indices(output_molecule) + tensor_linear_layer = torch.zeros(hidden_channels, Final_output) + tensor_linear_layer[indices[0], indices[1]] = 1 + self.concatenation_gcn.weight = torch.nn.Parameter(tensor_linear_layer) + self.concatenation_gcn.bias = torch.nn.Parameter( + torch.zeros(hidden_channels) + ) + + # Classification Layer + num_classes = args.nclasses + self.classification = nn.Linear(hidden_channels, num_classes) + + def forward(self, molecule, target): + + molecule_features = self.molecule_gcn(molecule) + target_features = self.target_gcn(target) + # Multiplier + if self.args.multi_concat: + All_features = ( + target_features * self.multiplier_prot + + molecule_features * self.multiplier_ligand + ) + else: + # Concatenation of LM and PM modules + All_features = torch.cat((molecule_features, target_features), dim=1) + All_features = self.concatenation_gcn(All_features) + # Classification + classification = self.classification(All_features) + + return classification + + def print_params(self, epoch=None, final=False): + + logging.info("======= Molecule GCN ========") + self.molecule_gcn.print_params(epoch) + logging.info("======= Protein GCN ========") + self.target_gcn.print_params(epoch) + if self.args.multi_concat: + sum_prot_multi = sum(self.multiplier_prot) + sum_lig_multi = sum(self.multiplier_ligand) + logging.info("Sumed prot multi: {}".format(sum_prot_multi)) + logging.info("Sumed lig multi: {}".format(sum_lig_multi)) diff --git a/model/model_encoder.py b/model/model_encoder.py new file mode 100755 index 0000000000000000000000000000000000000000..42eaea7855a88b10b3804122b6c60594023c1226 --- /dev/null +++ b/model/model_encoder.py @@ -0,0 +1,54 @@ +import torch +from data.features import get_atom_feature_dims, get_bond_feature_dims + +full_atom_feature_dims = get_atom_feature_dims() +full_bond_feature_dims = get_bond_feature_dims() + +class AtomEncoder(torch.nn.Module): + + def __init__(self, emb_dim): + super(AtomEncoder, self).__init__() + + self.atom_embedding_list = torch.nn.ModuleList() + + for i, dim in enumerate(full_atom_feature_dims): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + def forward(self, x): + x_embedding = 0 + for i in range(x.shape[1]): + x_embedding += self.atom_embedding_list[i](x[:,i]) + + return x_embedding + + +class BondEncoder(torch.nn.Module): + + def __init__(self, emb_dim): + super(BondEncoder, self).__init__() + + self.bond_embedding_list = torch.nn.ModuleList() + + for i, dim in enumerate(full_bond_feature_dims): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.bond_embedding_list.append(emb) + + def forward(self, edge_attr): + bond_embedding = 0 + for i in range(edge_attr.shape[1]): + bond_embedding += self.bond_embedding_list[i](edge_attr[:,i]) + + return bond_embedding + + +if __name__ == '__main__': + from loader import GraphClassificationPygDataset + dataset = GraphClassificationPygDataset(name = 'tox21') + atom_enc = AtomEncoder(100) + bond_enc = BondEncoder(100) + + print(atom_enc(dataset[0].x)) + print(bond_enc(dataset[0].edge_attr)) \ No newline at end of file diff --git a/pretrained-models/BINARY_ada/Fold1/Best_Model.pth b/pretrained-models/BINARY_ada/Fold1/Best_Model.pth new file mode 100644 index 0000000000000000000000000000000000000000..ac1794af48208ef0b04333caa8e0c9359015d64d --- /dev/null +++ b/pretrained-models/BINARY_ada/Fold1/Best_Model.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d20694b2317f52610baf8126b11587b0732f85724a9322a7f10aaac44d1d5ca0 +size 22503711 diff --git a/pretrained-models/BINARY_ada/Fold2/Best_Model.pth b/pretrained-models/BINARY_ada/Fold2/Best_Model.pth new file mode 100644 index 0000000000000000000000000000000000000000..414c52260969647b1361ebafef3cf50fc621f604 --- /dev/null +++ b/pretrained-models/BINARY_ada/Fold2/Best_Model.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:70bd05db3d218f477792f56f681f09e571f817298c1d2f94c4b8f5c850725a88 +size 22506847 diff --git a/pretrained-models/BINARY_ada/Fold3/Best_Model.pth b/pretrained-models/BINARY_ada/Fold3/Best_Model.pth new file mode 100644 index 0000000000000000000000000000000000000000..685a26e50a9a5d8951ea9c5bd1e6431da1962055 --- /dev/null +++ b/pretrained-models/BINARY_ada/Fold3/Best_Model.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2dbfbe976cb712448f80eb354d45670c37c4d67c6949f80cfd9ce8c2716fdc9b +size 22505567 diff --git a/pretrained-models/BINARY_ada/Fold4/Best_Model.pth b/pretrained-models/BINARY_ada/Fold4/Best_Model.pth new file mode 100644 index 0000000000000000000000000000000000000000..74b89acb4156a8199ee4ff5a64d5f84f25893f4a --- /dev/null +++ b/pretrained-models/BINARY_ada/Fold4/Best_Model.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f9d16bc2669153e692680c8e0db26c81029ef47f65755e34e1ae71f4c359526 +size 22506783 diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..4c1f60d18f1f01afe3f1d22c15bd44298ba07257 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,9 @@ +rdkit-pypi==2021.9.3 +modlamp==4.3.0 +ogb==1.3.6 +tqdm==4.63.0 +h5py==3.11.0 +scipy==1.9.0 +numpy==1.24.4 +gradio==4.43.0 +fastapi==0.112.4 \ No newline at end of file diff --git a/scripts/__init__.py b/scripts/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/scripts/model/__init__.py b/scripts/model/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..1e3857693b276850c0b0c61d1d4064c530a32e3b --- /dev/null +++ b/scripts/model/__init__.py @@ -0,0 +1,4 @@ +import sys +import os +ROOT_DIR = os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) +sys.path.append(ROOT_DIR) diff --git a/scripts/model/model.py b/scripts/model/model.py new file mode 100755 index 0000000000000000000000000000000000000000..6f1f3a3028b69b1330b2d9f52828d13263265e6e --- /dev/null +++ b/scripts/model/model.py @@ -0,0 +1,246 @@ +import torch +import torch.nn.functional as F +from torch_geometric.nn import global_add_pool, global_mean_pool, global_max_pool + +from gcn_lib.sparse.torch_vertex import GENConv +from gcn_lib.sparse.torch_nn import norm_layer, MLP, MM_AtomEncoder + +from model.model_encoder import AtomEncoder, BondEncoder + +import logging + + +class DeeperGCN(torch.nn.Module): + def __init__(self, args, is_prot=False, saliency=False): + super(DeeperGCN, self).__init__() + + # Set PM configuration + if is_prot: + self.num_layers = args.num_layers_prot + mlp_layers = args.mlp_layers_prot + hidden_channels = args.hidden_channels_prot + self.msg_norm = args.msg_norm_prot + learn_msg_scale = args.learn_msg_scale_prot + self.conv_encode_edge = args.conv_encode_edge_prot + + # Set LM configuration + else: + self.num_layers = args.num_layers + mlp_layers = args.mlp_layers + hidden_channels = args.hidden_channels + self.msg_norm = args.msg_norm + learn_msg_scale = args.learn_msg_scale + self.conv_encode_edge = args.conv_encode_edge + + # Set overall model configuration + self.dropout = args.dropout + self.block = args.block + self.add_virtual_node = args.add_virtual_node + self.training = True + self.args = args + + num_classes = args.nclasses + conv = args.conv + aggr = args.gcn_aggr + t = args.t + self.learn_t = args.learn_t + p = args.p + self.learn_p = args.learn_p + + norm = args.norm + + graph_pooling = args.graph_pooling + + # Print model parameters + print( + "The number of layers {}".format(self.num_layers), + "Aggr aggregation method {}".format(aggr), + "block: {}".format(self.block), + ) + if self.block == "res+": + print("LN/BN->ReLU->GraphConv->Res") + elif self.block == "res": + print("GraphConv->LN/BN->ReLU->Res") + elif self.block == "dense": + raise NotImplementedError("To be implemented") + elif self.block == "plain": + print("GraphConv->LN/BN->ReLU") + else: + raise Exception("Unknown block Type") + + self.gcns = torch.nn.ModuleList() + self.norms = torch.nn.ModuleList() + + if self.add_virtual_node: + self.virtualnode_embedding = torch.nn.Embedding(1, hidden_channels) + torch.nn.init.constant_(self.virtualnode_embedding.weight.data, 0) + + self.mlp_virtualnode_list = torch.nn.ModuleList() + + for layer in range(self.num_layers - 1): + self.mlp_virtualnode_list.append(MLP([hidden_channels] * 3, norm=norm)) + + # Set GCN layer configuration + for layer in range(self.num_layers): + if conv == "gen": + gcn = GENConv( + hidden_channels, + hidden_channels, + args, + aggr=aggr, + t=t, + learn_t=self.learn_t, + p=p, + learn_p=self.learn_p, + msg_norm=self.msg_norm, + learn_msg_scale=learn_msg_scale, + encode_edge=self.conv_encode_edge, + bond_encoder=True, + norm=norm, + mlp_layers=mlp_layers, + ) + else: + raise Exception("Unknown Conv Type") + self.gcns.append(gcn) + self.norms.append(norm_layer(norm, hidden_channels)) + + # Set embbeding layers + self.atom_encoder = AtomEncoder(emb_dim=hidden_channels) + + if saliency: + self.atom_encoder = MM_AtomEncoder(emb_dim=hidden_channels) + else: + self.atom_encoder = AtomEncoder(emb_dim=hidden_channels) + + if not self.conv_encode_edge: + self.bond_encoder = BondEncoder(emb_dim=hidden_channels) + + # Set type of pooling + if graph_pooling == "sum": + self.pool = global_add_pool + elif graph_pooling == "mean": + self.pool = global_mean_pool + elif graph_pooling == "max": + self.pool = global_max_pool + else: + raise Exception("Unknown Pool Type") + + # Set classification layer + self.graph_pred_linear = torch.nn.Linear(hidden_channels, num_classes) + + def forward(self, input_batch, dropout=True, embeddings=False): + + x = input_batch.x + edge_index = input_batch.edge_index + edge_attr = input_batch.edge_attr + batch = input_batch.batch + + h = self.atom_encoder(x) + + if self.add_virtual_node: + virtualnode_embedding = self.virtualnode_embedding( + torch.zeros(batch[-1].item() + 1) + .to(edge_index.dtype) + .to(edge_index.device) + ) + h = h + virtualnode_embedding[batch] + + if self.conv_encode_edge: + edge_emb = edge_attr + else: + edge_emb = self.bond_encoder(edge_attr) + + if self.block == "res+": + + h = self.gcns[0](h, edge_index, edge_emb) + + for layer in range(1, self.num_layers): + h1 = self.norms[layer - 1](h) + h2 = F.relu(h1) + if dropout: + h2 = F.dropout(h2, p=self.dropout, training=self.training) + + if self.add_virtual_node: + virtualnode_embedding_temp = ( + global_add_pool(h2, batch) + virtualnode_embedding + ) + if dropout: + virtualnode_embedding = F.dropout( + self.mlp_virtualnode_list[layer - 1]( + virtualnode_embedding_temp + ), + self.dropout, + training=self.training, + ) + + h2 = h2 + virtualnode_embedding[batch] + + h = self.gcns[layer](h2, edge_index, edge_emb) + h + + h = self.norms[self.num_layers - 1](h) + if dropout: + h = F.dropout(h, p=self.dropout, training=self.training) + + elif self.block == "res": + + h = F.relu(self.norms[0](self.gcns[0](h, edge_index, edge_emb))) + h = F.dropout(h, p=self.dropout, training=self.training) + + for layer in range(1, self.num_layers): + h1 = self.gcns[layer](h, edge_index, edge_emb) + h2 = self.norms[layer](h1) + h = F.relu(h2) + h + h = F.dropout(h, p=self.dropout, training=self.training) + + elif self.block == "dense": + raise NotImplementedError("To be implemented") + + elif self.block == "plain": + + h = F.relu(self.norms[0](self.gcns[0](h, edge_index, edge_emb))) + h = F.dropout(h, p=self.dropout, training=self.training) + + for layer in range(1, self.num_layers): + h1 = self.gcns[layer](h, edge_index, edge_emb) + h2 = self.norms[layer](h1) + if layer != (self.num_layers - 1): + h = F.relu(h2) + else: + h = h2 + h = F.dropout(h, p=self.dropout, training=self.training) + else: + raise Exception("Unknown block Type") + + h_graph = self.pool(h, batch) + + if self.args.use_prot or embeddings: + return h_graph + else: + return self.graph_pred_linear(h_graph) + + def print_params(self, epoch=None, final=False): + + if self.learn_t: + ts = [] + for gcn in self.gcns: + ts.append(gcn.t.item()) + if final: + print("Final t {}".format(ts)) + else: + logging.info("Epoch {}, t {}".format(epoch, ts)) + if self.learn_p: + ps = [] + for gcn in self.gcns: + ps.append(gcn.p.item()) + if final: + print("Final p {}".format(ps)) + else: + logging.info("Epoch {}, p {}".format(epoch, ps)) + if self.msg_norm: + ss = [] + for gcn in self.gcns: + ss.append(gcn.msg_norm.msg_scale.item()) + if final: + print("Final s {}".format(ss)) + else: + logging.info("Epoch {}, s {}".format(epoch, ss)) diff --git a/scripts/model/model_concatenation.py b/scripts/model/model_concatenation.py new file mode 100755 index 0000000000000000000000000000000000000000..4ae3d39d7d7769dce76b4f4f7d49e7119694d5a0 --- /dev/null +++ b/scripts/model/model_concatenation.py @@ -0,0 +1,92 @@ +import torch +import torch.nn as nn +import torch.nn.functional as F + +from gcn_lib.sparse.torch_nn import MLP + +from model.model import DeeperGCN + +import numpy as np +import logging + + +class PLANet(torch.nn.Module): + def __init__(self, args,saliency=False): + super(PLANet, self).__init__() + + # Args + self.args = args + # Molecule and protein networks + self.molecule_gcn = DeeperGCN(args, saliency=saliency) + self.target_gcn = DeeperGCN(args, is_prot=True) + + # Individual modules' final embbeding size + output_molecule = args.hidden_channels + output_protein = args.hidden_channels_prot + # Concatenated embbeding size + Final_output = output_molecule + output_protein + # Overall model's final embbeding size + hidden_channels = args.hidden_channels + + # Multiplier + if args.multi_concat: + self.multiplier_prot = torch.nn.Parameter(torch.zeros(hidden_channels)) + self.multiplier_ligand = torch.nn.Parameter(torch.ones(hidden_channels)) + elif self.args.MLP: + # MLP + hidden_channel = 64 + channels_concat = [256, hidden_channel, hidden_channel, 128] + self.concatenation_gcn = MLP(channels_concat, norm=args.norm, last_lin=True) + # breakpoint() + indices = np.diag_indices(hidden_channel) + tensor_linear_layer = torch.zeros(hidden_channel, Final_output) + tensor_linear_layer[indices[0], indices[1]] = 1 + self.concatenation_gcn[0].weight = torch.nn.Parameter(tensor_linear_layer) + self.concatenation_gcn[0].bias = torch.nn.Parameter( + torch.zeros(hidden_channel) + ) + else: + # Concatenation Layer + self.concatenation_gcn = nn.Linear(Final_output, hidden_channels) + indices = np.diag_indices(output_molecule) + tensor_linear_layer = torch.zeros(hidden_channels, Final_output) + tensor_linear_layer[indices[0], indices[1]] = 1 + self.concatenation_gcn.weight = torch.nn.Parameter(tensor_linear_layer) + self.concatenation_gcn.bias = torch.nn.Parameter( + torch.zeros(hidden_channels) + ) + + # Classification Layer + num_classes = args.nclasses + self.classification = nn.Linear(hidden_channels, num_classes) + + def forward(self, molecule, target): + + molecule_features = self.molecule_gcn(molecule) + target_features = self.target_gcn(target) + # Multiplier + if self.args.multi_concat: + All_features = ( + target_features * self.multiplier_prot + + molecule_features * self.multiplier_ligand + ) + else: + # Concatenation of LM and PM modules + All_features = torch.cat((molecule_features, target_features), dim=1) + All_features = self.concatenation_gcn(All_features) + # Classification + classification = self.classification(All_features) + + return classification + + def print_params(self, epoch=None, final=False): + + logging.info("======= Molecule GCN ========") + self.molecule_gcn.print_params(epoch) + logging.info("======= Protein GCN ========") + self.target_gcn.print_params(epoch) + if self.args.multi_concat: + sum_prot_multi = sum(self.multiplier_prot) + sum_lig_multi = sum(self.multiplier_ligand) + logging.info("Sumed prot multi: {}".format(sum_prot_multi)) + logging.info("Sumed lig multi: {}".format(sum_lig_multi)) diff --git a/scripts/model/model_encoder.py b/scripts/model/model_encoder.py new file mode 100755 index 0000000000000000000000000000000000000000..42eaea7855a88b10b3804122b6c60594023c1226 --- /dev/null +++ b/scripts/model/model_encoder.py @@ -0,0 +1,54 @@ +import torch +from data.features import get_atom_feature_dims, get_bond_feature_dims + +full_atom_feature_dims = get_atom_feature_dims() +full_bond_feature_dims = get_bond_feature_dims() + +class AtomEncoder(torch.nn.Module): + + def __init__(self, emb_dim): + super(AtomEncoder, self).__init__() + + self.atom_embedding_list = torch.nn.ModuleList() + + for i, dim in enumerate(full_atom_feature_dims): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + def forward(self, x): + x_embedding = 0 + for i in range(x.shape[1]): + x_embedding += self.atom_embedding_list[i](x[:,i]) + + return x_embedding + + +class BondEncoder(torch.nn.Module): + + def __init__(self, emb_dim): + super(BondEncoder, self).__init__() + + self.bond_embedding_list = torch.nn.ModuleList() + + for i, dim in enumerate(full_bond_feature_dims): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.bond_embedding_list.append(emb) + + def forward(self, edge_attr): + bond_embedding = 0 + for i in range(edge_attr.shape[1]): + bond_embedding += self.bond_embedding_list[i](edge_attr[:,i]) + + return bond_embedding + + +if __name__ == '__main__': + from loader import GraphClassificationPygDataset + dataset = GraphClassificationPygDataset(name = 'tox21') + atom_enc = AtomEncoder(100) + bond_enc = BondEncoder(100) + + print(atom_enc(dataset[0].x)) + print(bond_enc(dataset[0].edge_attr)) \ No newline at end of file diff --git a/scripts/pla_net_inference.py b/scripts/pla_net_inference.py new file mode 100644 index 0000000000000000000000000000000000000000..34b86b4bfab2282288488ae54f2e861a7066a3bd --- /dev/null +++ b/scripts/pla_net_inference.py @@ -0,0 +1,82 @@ +import torch +import numpy as np +import pandas as pd +import time +from torch_geometric.data import DataLoader +from model.model_concatenation import PLANet +from utils.args import ArgsInit +from utils.model import get_dataset_inference, test_gcn + + +def main(args): + + if args.use_gpu: + device = torch.device("cuda:" + str(args.device)) if torch.cuda.is_available() else torch.device("cpu") + else: + device = torch.device('cpu') + + #Numpy and torch seeds + torch.manual_seed(args.seed) + np.random.seed(args.seed) + if device.type == 'cuda': + torch.cuda.manual_seed(args.seed) + print('%s' % args) + + + data_inference = pd.read_csv( + args.input_file_smiles, + names=["Smiles"], + header=0 + ) + + print("Data Inference: ", data_inference) + + data_target = pd.read_csv( + args.target_list, names=["Fasta", "Target", "Label"] + ) + data_target = data_target[data_target.Target == args.target] + + print("Data Target: ", data_target) + + test = get_dataset_inference( + data_inference, + use_prot=args.use_prot, + target=data_target, + args=args, + advs=False, + saliency=False, + ) + + test_loader = DataLoader(test, batch_size=args.batch_size, shuffle=False, + num_workers=args.num_workers) + + model = PLANet(args).to(device) + + + print('Model inference in: {}'.format(args.inference_path)) + start_time = time.time() + + #Load pre-trained molecule model + + print('Evaluating...') + test_gcn(model, device, test_loader, args) + + + end_time = time.time() + total_time = end_time - start_time + print('Total time: {}'.format(time.strftime('%H:%M:%S', time.gmtime(total_time)))) + + +if __name__ == "__main__": + args = ArgsInit().args + # Default args for inference + + args.nclasses = 2 + args.batch_size = 10 + args.use_prot = True + args.freeze_molecule = True + args.conv_encode_edge = True + args.learn_t = True + args.binary = True + + main(args) diff --git a/setup.py b/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..aaba2669d13a13859a822e4acd3e3b2f90a327ce --- /dev/null +++ b/setup.py @@ -0,0 +1,14 @@ +# setup.py +from setuptools import setup, find_packages + +with open('requirements.txt') as f: + requirements = f.read().splitlines() + +setup( + name='pla_net', + version='0.0.0', + packages=find_packages(), + install_requires=[requirements], + classifiers=[], + python_requires='>=3.8', +) \ No newline at end of file diff --git a/utils/__init__.py b/utils/__init__.py new file mode 100755 index 0000000000000000000000000000000000000000..1e3857693b276850c0b0c61d1d4064c530a32e3b --- /dev/null +++ b/utils/__init__.py @@ -0,0 +1,4 @@ +import sys +import os +ROOT_DIR = os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))) +sys.path.append(ROOT_DIR) diff --git a/utils/args.py b/utils/args.py new file mode 100755 index 0000000000000000000000000000000000000000..f32cc33febb115fbaa7c6b30772dadbae2195419 --- /dev/null +++ b/utils/args.py @@ -0,0 +1,319 @@ +import argparse +import uuid +import logging +import time +import os +import sys +from utils.logger import create_exp_dir +import glob + + +class ArgsInit(object): + def __init__(self): + parser = argparse.ArgumentParser(description="DeeperGCN") + # ===================== DATASET ===================== + parser.add_argument( + "--seed", type=int, + default=1, help="Seed for numpy and torch" + ) + parser.add_argument( + "--num_workers", type=int, + default=0, help="number of workers (default: 0)" + ) + parser.add_argument( + "--batch_size", type=int, + default=5120, help="input batch size for training (default: 5120)", + ) + parser.add_argument( + "--feature", type=str, + default="full", help="two options: full or simple" + ) + parser.add_argument( + "--add_virtual_node", + action="store_true" + ) + + # ===================== TRAIN & EVAL ===================== + parser.add_argument( + "--use_gpu", action="store_true" + ) + parser.add_argument( + "--device", type=int, + default=0, help="which gpu to use if any (default: 0)" + ) + parser.add_argument( + "--epochs", type=int, + default=20, help="number of epochs to train (default: 300)", + ) + parser.add_argument( + "--lr", type=float, + default=5e-5, help="learning rate set for optimizer (default: 5e-5)" + ) + parser.add_argument( + "--dropout", type=float, + default=0.2, help="Dropout rate layer (default: 0.2)" + ) + # model + parser.add_argument( + "--num_layers", + type=int, + default=20, + help="the number of layers of the networks", + ) + parser.add_argument( + "--mlp_layers", + type=int, + default=3, + help="the number of layers of mlp in conv", + ) + parser.add_argument( + "--hidden_channels", + type=int, + default=128, + help="the dimension of embeddings of nodes and edges", + ) + parser.add_argument( + "--block", + default="res+", + type=str, + help="graph backbone block type {res+, res, dense, plain}", + ) + parser.add_argument("--conv", type=str, default="gen", help="the type of GCNs") + parser.add_argument( + "--gcn_aggr", + type=str, + default="softmax", + help="the aggregator of GENConv [mean, max, add, softmax, softmax_sg, power]", + ) + parser.add_argument( + "--norm", type=str, default="batch", help="the type of normalization layer" + ) + parser.add_argument( + "--num_tasks", type=int, default=1, help="the number of prediction tasks" + ) + # learnable parameters + parser.add_argument( + "--t", type=float, default=1.0, help="the temperature of SoftMax" + ) + parser.add_argument( + "--p", type=float, default=1.0, help="the power of PowerMean" + ) + parser.add_argument("--learn_t", action="store_true") + parser.add_argument("--learn_p", action="store_true") + # message norm + parser.add_argument("--msg_norm", action="store_true") + parser.add_argument("--learn_msg_scale", action="store_true") + # encode edge in conv + parser.add_argument("--conv_encode_edge", action="store_true") + # graph pooling type + parser.add_argument( + "--graph_pooling", type=str, default="mean", help="graph pooling method" + ) + # save model + parser.add_argument( + "--model_save_path", + type=str, + default="model_ckpt", + help="the directory used to save models", + ) + parser.add_argument("--save", type=str, default="EXP", help="experiment name") + # load pre-trained model + parser.add_argument( + "--model_load_init_path", + type=str, + default="/media/SSD5/pruiz/home/Best_Models", + help="the directory to load adversarial weights", + ) + parser.add_argument( + "--model_load_prot_init_path", + type=str, + default="/media/SSD5/pruiz/home/Best_Models", + help="the directory to load protein weights", + ) + parser.add_argument( + "--model_load_path", + type=str, + default="Checkpoint_Last_model.pth", + help="the path of pre-trained model", + ) + parser.add_argument( + "--resume", + action="store_true", + default=False, + help="resume training from a previous model", + ) + # data partition + parser.add_argument("--cross_val", type=int, default=0, help="Data partition") + # Task + parser.add_argument( + "--task_type", type=str, default="classification", help="Choose task type" + ) + parser.add_argument( + "--binary", + action="store_true", + default=False, + help="Performed de binary task", + ) + parser.add_argument( + "--balanced_loader", + action="store_true", + default=False, + help="Balance the dataloader", + ) + parser.add_argument( + "--target", type=str, default=None, help="Target for the binary task" + ) + parser.add_argument( + "--nclasses", type=int, default=102, help="number of target classes" + ) + parser.add_argument( + "--num_features", + type=int, + default=2, + help="Num of features used for simple classification", + ) + # PROTEIN MODEL + parser.add_argument( + "--LMPM", + action="store_true", + default=False, + help="Initialize training the LM and PM jointly.", + ) + parser.add_argument( + "--PLANET", + action="store_true", + default=False, + help="Initialize training PLANET.", + ) + parser.add_argument( + "--use_prot", action="store_true", default=False, help="Use protein info" + ) + parser.add_argument( + "--freeze_molecule", + action="store_true", + default=False, + help="Whether to freeze molecule network", + ) + parser.add_argument( + "--num_layers_prot", + type=int, + default=20, + help="the number of layers of the networks", + ) + parser.add_argument( + "--mlp_layers_prot", + type=int, + default=3, + help="the number of layers of mlp in conv", + ) + parser.add_argument( + "--hidden_channels_prot", + type=int, + default=128, + help="the dimension of embeddings of nodes and edges", + ) + parser.add_argument("--msg_norm_prot", action="store_true", default=False) + parser.add_argument( + "--learn_msg_scale_prot", action="store_true", default=False + ) + parser.add_argument( + "--conv_encode_edge_prot", action="store_true", default=False + ) + parser.add_argument("--use_prot_metadata", action="store_true", default=False) + parser.add_argument( + "--num_metadata", + type=int, + default=240, + help="Number of metadata of the protein.", + ) + parser.add_argument( + "--scalar", + action="store_true", + default=False, + help="Use same multiplier factor for all metadata", + ) + # CONCATENATION MULTIPLIER + parser.add_argument( + "--multi_concat", + action="store_true", + default=False, + help="Use a multiplier to concant info", + ) + # CONCATENATION MLP + parser.add_argument( + "--MLP", + action="store_true", + default=False, + help="Use a multiplier to concant info", + ) + # ADVERSARIAL AUGMENTATION TRAINING + parser.add_argument( + "--init_adv_training", + action="store_true", + default=False, + help="Initialize training with adversarial molecules", + ) + parser.add_argument( + "--advs", + action="store_true", + default=False, + help="Training with adversarial molecules", + ) + parser.add_argument( + "--saliency", + action="store_true", + default=False, + help="Allow backpropagation through atom features.", + ) + parser.add_argument( + "--inference_path", + type=str, + help='path model for inference', + default=None + ) + parser.add_argument( + "--target_checkpoint_path", + type=str, + help='path to the target checkpoints', + default=None + ) + parser.add_argument( + "--target_list", + type=str, + help='path to the target list mappings', + default=None + ) + parser.add_argument( + "--input_file_smiles", + type=str, + help='path input file with smiles for inference', + default=None + ) + parser.add_argument( + "--output_file", + type=str, + help='path output file with predictions', + default=None + ) + + self.args = parser.parse_args() + + def save_exp(self): + self.args.save = "{}/Fold{}".format(self.args.save, str(self.args.cross_val)) + self.args.save = "log/{}".format(self.args.save) + self.args.model_save_path = os.path.join( + self.args.save, self.args.model_save_path + ) + create_exp_dir(self.args.save, scripts_to_save=glob.glob("*.py")) + log_format = "%(asctime)s %(message)s" + logging.basicConfig( + stream=sys.stdout, + level=logging.INFO, + format=log_format, + datefmt="%m/%d %I:%M:%S %p", + ) + fh = logging.FileHandler(os.path.join(self.args.save, "log.txt")) + fh.setFormatter(logging.Formatter(log_format)) + logging.getLogger().addHandler(fh) + + return self.args diff --git a/utils/ckpt_util.py b/utils/ckpt_util.py new file mode 100644 index 0000000000000000000000000000000000000000..4644aa9562b472d92805134758b19372af4ebc5b --- /dev/null +++ b/utils/ckpt_util.py @@ -0,0 +1,390 @@ +import os +import copy +import torch +import shutil +from collections import OrderedDict +import logging +import numpy as np + + +def save_ckpt( + model, + optimizer, + train_epoch_loss, + val_epoch_loss, + train_epoch_nap, + val_epoch_nap, + epoch, + save_path, + name_pre, + name_post="best", +): + model_cpu = {k: v.cpu() for k, v in model.state_dict().items()} + state = { + "epoch": epoch, + "model_state_dict": model_cpu, + "optimizer_state_dict": optimizer.state_dict(), + "train_loss": train_epoch_loss, + "val_loss": val_epoch_loss, + "train_map": train_epoch_nap, + "val_map": val_epoch_nap, + } + + if not os.path.exists(save_path): + os.mkdir(save_path) + print("Directory ", save_path, " is created.") + + filename = "{}/{}_{}.pth".format(save_path, name_pre, name_post) + torch.save(state, filename) + print("model has been saved as {}".format(filename)) + + +def load_pretrained_models( + model, pretrained_model, phase, ismax=True +): # ismax means max best + if ismax: + best_value = -np.inf + else: + best_value = np.inf + epoch = -1 + + if pretrained_model: + if os.path.isfile(pretrained_model): + logging.info("===> Loading checkpoint '{}'".format(pretrained_model)) + checkpoint = torch.load(pretrained_model) + try: + best_value = checkpoint["best_value"] + if best_value == -np.inf or best_value == np.inf: + show_best_value = False + else: + show_best_value = True + except: + best_value = best_value + show_best_value = False + + model_dict = model.state_dict() + ckpt_model_state_dict = checkpoint["state_dict"] + + # rename ckpt (avoid name is not same because of multi-gpus) + is_model_multi_gpus = True if list(model_dict)[0][0][0] == "m" else False + is_ckpt_multi_gpus = ( + True if list(ckpt_model_state_dict)[0][0] == "m" else False + ) + + if not (is_model_multi_gpus == is_ckpt_multi_gpus): + temp_dict = OrderedDict() + for k, v in ckpt_model_state_dict.items(): + if is_ckpt_multi_gpus: + name = k[7:] # remove 'module.' + else: + name = "module." + k # add 'module' + temp_dict[name] = v + # load params + ckpt_model_state_dict = temp_dict + + model_dict.update(ckpt_model_state_dict) + model.load_state_dict(ckpt_model_state_dict) + + if show_best_value: + logging.info( + "The pretrained_model is at checkpoint {}. \t " + "Best value: {}".format(checkpoint["epoch"], best_value) + ) + else: + logging.info( + "The pretrained_model is at checkpoint {}.".format( + checkpoint["epoch"] + ) + ) + + if phase == "train": + epoch = checkpoint["epoch"] + else: + epoch = -1 + else: + raise ImportError( + "===> No checkpoint found at '{}'".format(pretrained_model) + ) + else: + logging.info("===> No pre-trained model") + return model, best_value, epoch + + +def load_pretrained_optimizer( + pretrained_model, optimizer, scheduler, lr, use_ckpt_lr=True +): + if pretrained_model: + if os.path.isfile(pretrained_model): + checkpoint = torch.load(pretrained_model) + if "optimizer_state_dict" in checkpoint.keys(): + optimizer.load_state_dict(checkpoint["optimizer_state_dict"]) + for state in optimizer.state.values(): + for k, v in state.items(): + if torch.is_tensor(v): + state[k] = v.cuda() + if "scheduler_state_dict" in checkpoint.keys(): + scheduler.load_state_dict(checkpoint["scheduler_state_dict"]) + if use_ckpt_lr: + try: + lr = scheduler.get_lr()[0] + except: + lr = lr + + return optimizer, scheduler, lr + + +def save_checkpoint(state, is_best, save_path, postname): + filename = "{}/{}_{}.pth".format(save_path, postname, int(state["epoch"])) + torch.save(state, filename) + if is_best: + shutil.copyfile(filename, "{}/{}_best.pth".format(save_path, postname)) + + +def change_ckpt_dict(model, optimizer, scheduler, opt): + for _ in range(opt.epoch): + scheduler.step() + is_best = opt.test_value < opt.best_value + opt.best_value = min(opt.test_value, opt.best_value) + + model_cpu = {k: v.cpu() for k, v in model.state_dict().items()} + # optim_cpu = {k: v.cpu() for k, v in optimizer.state_dict().items()} + save_checkpoint( + { + "epoch": opt.epoch, + "state_dict": model_cpu, + "optimizer_state_dict": optimizer.state_dict(), + "scheduler_state_dict": scheduler.state_dict(), + "best_value": opt.best_value, + }, + is_best, + opt.save_path, + opt.post, + ) + + +def load_models(model, device): + print("------Copying model 1---------") + prop_predictor1 = copy.deepcopy(model) + + print("------Copying model 2---------") + prop_predictor2 = copy.deepcopy(model) + + print("------Copying model 3---------") + prop_predictor3 = copy.deepcopy(model) + + print("------Copying model 4---------") + prop_predictor4 = copy.deepcopy(model) + + test_model_path = "./PLA-Net/pretrained-models/BINARY_ada" + + test_model_path1 = test_model_path + "/Fold1/Best_Model.pth" + test_model_path2 = test_model_path + "/Fold2/Best_Model.pth" + test_model_path3 = test_model_path + "/Fold3/Best_Model.pth" + test_model_path4 = test_model_path + "/Fold4/Best_Model.pth" + + # LOAD MODELS + print("------- Loading weights----------") + ckpt1 = torch.load(test_model_path1, map_location=lambda storage, loc: storage) + + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ].t() + ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ] = ckpt1["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ].t() + + prop_predictor1.load_state_dict(ckpt1["model_state_dict"]) + prop_predictor1.to(device) + + ckpt2 = torch.load(test_model_path2, map_location=lambda storage, loc: storage) + + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ].t() + ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ] = ckpt2["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ].t() + + prop_predictor2.load_state_dict(ckpt2["model_state_dict"]) + prop_predictor2.to(device) + + ckpt3 = torch.load(test_model_path3, map_location=lambda storage, loc: storage) + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ].t() + ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ] = ckpt3["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ].t() + + prop_predictor3.load_state_dict(ckpt3["model_state_dict"]) + prop_predictor3.to(device) + + ckpt4 = torch.load(test_model_path4, map_location=lambda storage, loc: storage) + + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.0.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.1.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.2.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.3.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.4.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.5.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.6.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.7.weight" + ].t() + ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ] = ckpt4["model_state_dict"][ + "molecule_gcn.atom_encoder.atom_embedding_list.8.weight" + ].t() + + prop_predictor4.load_state_dict(ckpt4["model_state_dict"]) + prop_predictor4.to(device) + + return prop_predictor1, prop_predictor2, prop_predictor3, prop_predictor4 diff --git a/utils/data_util.py b/utils/data_util.py new file mode 100644 index 0000000000000000000000000000000000000000..d5613ecb5ce995d4c512e32ab46dbe48dbef18c6 --- /dev/null +++ b/utils/data_util.py @@ -0,0 +1,394 @@ +import numpy as np +import h5py +import os +import os.path as osp +import shutil +from glob import glob +import torch +from torch_scatter import scatter +from torch_geometric.data import InMemoryDataset, Data, extract_zip +from tqdm import tqdm +import torch_geometric as tg + + +def intersection(lst1, lst2): + return list(set(lst1) & set(lst2)) + + +def process_indexes(idx_list): + idx_dict = {} + for i, idx in enumerate(idx_list): + idx_dict[idx] = i + + return [idx_dict[i] for i in sorted(idx_dict.keys())] + + +def add_zeros(data): + data.x = torch.zeros(data.num_nodes, dtype=torch.long) + return data + + +def extract_node_feature(data, reduce='add'): + if reduce in ['mean', 'max', 'add']: + data.x = scatter(data.edge_attr, + data.edge_index[0], + dim=0, + dim_size=data.num_nodes, + reduce=reduce) + else: + raise Exception('Unknown Aggregation Type') + return data + +# random partition graph +def random_partition_graph(num_nodes, cluster_number=10): + parts = np.random.randint(cluster_number, size=num_nodes) + return parts + + +def generate_sub_graphs(adj, parts, cluster_number=10, batch_size=1): + # convert sparse tensor to scipy csr + adj = adj.to_scipy(layout='csr') + + num_batches = cluster_number // batch_size + + sg_nodes = [[] for _ in range(num_batches)] + sg_edges = [[] for _ in range(num_batches)] + + for cluster in range(num_batches): + sg_nodes[cluster] = np.where(parts == cluster)[0] + sg_edges[cluster] = tg.utils.from_scipy_sparse_matrix(adj[sg_nodes[cluster], :][:, sg_nodes[cluster]])[0] + + return sg_nodes, sg_edges + +def random_rotate(points): + theta = np.random.uniform(0, np.pi * 2) + rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]]) + rotation_matrix = torch.from_numpy(rotation_matrix).float() + points[:, 0:2] = torch.matmul(points[:, [0, 1]].transpose(1, 3), rotation_matrix).transpose(1, 3) + return points + + +def random_translate(points, mean=0, std=0.02): + points += torch.randn(points.shape)*std + mean + return points + + +def random_points_augmentation(points, rotate=False, translate=False, **kwargs): + if rotate: + points = random_rotate(points) + if translate: + points = random_translate(points, **kwargs) + + return points + + +def scale_translate_pointcloud(pointcloud, shift=[-0.2, 0.2], scale=[2. / 3., 3. /2.]): + """ + for scaling and shifting the point cloud + :param pointcloud: + :return: + """ + B, C, N = pointcloud.shape[0:3] + scale = scale[0] + torch.rand([B, C, 1, 1])*(scale[1]-scale[0]) + shift = shift[0] + torch.rand([B, C, 1, 1]) * (shift[1]-shift[0]) + translated_pointcloud = torch.mul(pointcloud, scale) + shift + return translated_pointcloud + + +class PartNet(InMemoryDataset): + r"""The PartNet dataset from + the `"PartNet: A Large-scale Benchmark for Fine-grained and Hierarchical Part-level 3D Object Understanding" + `_ + paper, containing 3D objects annotated with fine-grained, instance-level, and hierarchical 3D part information. + + Args: + root (string): Root directory where the dataset should be saved. + dataset (str, optional): Which dataset to use (ins_seg_h5, or sem_seg_h5). + (default: :obj:`sem_seg_h5`) + obj_category (str, optional): which category to load. + (default: :obj:`Bed`) + level (str, optional): Which level of part semantic segmentation to use. + (default: :obj:`3`) + phase (str, optional): If :obj:`test`, loads the testing dataset, + If :obj:`val`, loads the validation dataset, + otherwise the training dataset. (default: :obj:`train`) + transform (callable, optional): A function/transform that takes in an + :obj:`torch_geometric.data.Data` object and returns a transformed + version. The data object will be transformed before every access. + (default: :obj:`None`) + pre_transform (callable, optional): A function/transform that takes in + an :obj:`torch_geometric.data.Data` object and returns a + transformed version. The data object will be transformed before + being saved to disk. (default: :obj:`None`) + pre_filter (callable, optional): A function that takes in an + :obj:`torch_geometric.data.Data` object and returns a boolean + value, indicating whether the data object should be included in the + final dataset. (default: :obj:`None`) + """ + # the dataset we use for our paper is pre-released version + def __init__(self, + root, + dataset='sem_seg_h5', + obj_category='Bed', + level=3, + phase='train', + transform=None, + pre_transform=None, + pre_filter=None): + self.dataset = dataset + self.level = level + self.obj_category = obj_category + self.object = '-'.join([self.obj_category, str(self.level)]) + self.level_folder = 'level_'+str(self.level) + self.processed_file_folder = osp.join(self.dataset, self.level_folder, self.object) + super(PartNet, self).__init__(root, transform, pre_transform, pre_filter) + if phase == 'test': + path = self.processed_paths[1] + elif phase == 'val': + path = self.processed_paths[2] + else: + path = self.processed_paths[0] + self.data, self.slices = torch.load(path) + + @property + def raw_file_names(self): + return [self.dataset] + + @property + def processed_file_names(self): + return osp.join(self.processed_file_folder, 'train.pt'), osp.join(self.processed_file_folder, 'test.pt'), \ + osp.join(self.processed_file_folder, 'val.pt') + + def download(self): + path = osp.join(self.raw_dir, self.dataset) + if not osp.exists(path): + raise FileExistsError('PartNet can only downloaded via application. ' + 'See details in https://cs.stanford.edu/~kaichun/partnet/') + # path = download_url(self.url, self.root) + extract_zip(path, self.root) + os.unlink(path) + shutil.rmtree(self.raw_dir) + name = self.url.split(os.sep)[-1].split('.')[0] + os.rename(osp.join(self.root, name), self.raw_dir) + + def process(self): + # save to processed_paths + processed_path = osp.join(self.processed_dir, self.processed_file_folder) + if not osp.exists(processed_path): + os.makedirs(osp.join(processed_path)) + torch.save(self.process_set('train'), self.processed_paths[0]) + torch.save(self.process_set('test'), self.processed_paths[1]) + torch.save(self.process_set('val'), self.processed_paths[2]) + + def process_set(self, dataset): + if self.dataset == 'ins_seg_h5': + raw_path = osp.join(self.raw_dir, 'ins_seg_h5_for_sgpn', self.dataset) + categories = glob(osp.join(raw_path, '*')) + categories = sorted([x.split(os.sep)[-1] for x in categories]) + + data_list = [] + for target, category in enumerate(tqdm(categories)): + folder = osp.join(raw_path, category) + paths = glob('{}/{}-*.h5'.format(folder, dataset)) + labels, nors, opacitys, pts, rgbs = [], [], [], [], [] + for path in paths: + f = h5py.File(path) + pts += torch.from_numpy(f['pts'][:]).unbind(0) + labels += torch.from_numpy(f['label'][:]).to(torch.long).unbind(0) + nors += torch.from_numpy(f['nor'][:]).unbind(0) + opacitys += torch.from_numpy(f['opacity'][:]).unbind(0) + rgbs += torch.from_numpy(f['rgb'][:]).to(torch.float32).unbind(0) + + for i, (pt, label, nor, opacity, rgb) in enumerate(zip(pts, labels, nors, opacitys, rgbs)): + data = Data(pos=pt[:, :3], y=label, norm=nor[:, :3], x=torch.cat((opacity.unsqueeze(-1), rgb/255.), 1)) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + data_list.append(data) + else: + raw_path = osp.join(self.raw_dir, self.dataset) + categories = glob(osp.join(raw_path, self.object)) + categories = sorted([x.split(os.sep)[-1] for x in categories]) + data_list = [] + # class_name = [] + for target, category in enumerate(tqdm(categories)): + folder = osp.join(raw_path, category) + paths = glob('{}/{}-*.h5'.format(folder, dataset)) + labels, pts = [], [] + # clss = category.split('-')[0] + + for path in paths: + f = h5py.File(path) + pts += torch.from_numpy(f['data'][:].astype(np.float32)).unbind(0) + labels += torch.from_numpy(f['label_seg'][:].astype(np.float32)).to(torch.long).unbind(0) + for i, (pt, label) in enumerate(zip(pts, labels)): + data = Data(pos=pt[:, :3], y=label) + # data = PartData(pos=pt[:, :3], y=label, clss=clss) + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + data_list.append(data) + return self.collate(data_list) + + +class PartData(Data): + def __init__(self, + y=None, + pos=None, + clss=None): + super(PartData).__init__(pos=pos, y=y) + self.clss = clss + + +# allowable multiple choice node and edge features +# code from https://github.com/snap-stanford/ogb/blob/master/ogb/utils/features.py +allowable_features = { + 'possible_atomic_num_list' : list(range(1, 119)) + ['misc'], + 'possible_chirality_list' : [ + 'CHI_UNSPECIFIED', + 'CHI_TETRAHEDRAL_CW', + 'CHI_TETRAHEDRAL_CCW', + 'CHI_OTHER' + ], + 'possible_degree_list' : [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 'misc'], + 'possible_formal_charge_list' : [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 'misc'], + 'possible_numH_list' : [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], + 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], + 'possible_hybridization_list' : [ + 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + ], + 'possible_is_aromatic_list': [False, True], + 'possible_is_in_ring_list': [False, True], + 'possible_bond_type_list' : [ + 'SINGLE', + 'DOUBLE', + 'TRIPLE', + 'AROMATIC', + 'misc' + ], + 'possible_bond_stereo_list': [ + 'STEREONONE', + 'STEREOZ', + 'STEREOE', + 'STEREOCIS', + 'STEREOTRANS', + 'STEREOANY', + ], + 'possible_is_conjugated_list': [False, True], +} + + +def safe_index(l, e): + """ + Return index of element e in list l. If e is not present, return the last index + """ + try: + return l.index(e) + except: + return len(l) - 1 + + +def atom_to_feature_vector(atom): + """ + Converts rdkit atom object to feature list of indices + :param mol: rdkit atom object + :return: list + """ + atom_feature = [ + safe_index(allowable_features['possible_atomic_num_list'], atom.GetAtomicNum()), + allowable_features['possible_chirality_list'].index(str(atom.GetChiralTag())), + safe_index(allowable_features['possible_degree_list'], atom.GetTotalDegree()), + safe_index(allowable_features['possible_formal_charge_list'], atom.GetFormalCharge()), + safe_index(allowable_features['possible_numH_list'], atom.GetTotalNumHs()), + safe_index(allowable_features['possible_number_radical_e_list'], atom.GetNumRadicalElectrons()), + safe_index(allowable_features['possible_hybridization_list'], str(atom.GetHybridization())), + allowable_features['possible_is_aromatic_list'].index(atom.GetIsAromatic()), + allowable_features['possible_is_in_ring_list'].index(atom.IsInRing()), + ] + return atom_feature + + +def get_atom_feature_dims(): + return list(map(len, [ + allowable_features['possible_atomic_num_list'], + allowable_features['possible_chirality_list'], + allowable_features['possible_degree_list'], + allowable_features['possible_formal_charge_list'], + allowable_features['possible_numH_list'], + allowable_features['possible_number_radical_e_list'], + allowable_features['possible_hybridization_list'], + allowable_features['possible_is_aromatic_list'], + allowable_features['possible_is_in_ring_list'] + ])) + + +def bond_to_feature_vector(bond): + """ + Converts rdkit bond object to feature list of indices + :param mol: rdkit bond object + :return: list + """ + bond_feature = [ + safe_index(allowable_features['possible_bond_type_list'], str(bond.GetBondType())), + allowable_features['possible_bond_stereo_list'].index(str(bond.GetStereo())), + allowable_features['possible_is_conjugated_list'].index(bond.GetIsConjugated()), + ] + return bond_feature + + +def get_bond_feature_dims(): + return list(map(len, [ + allowable_features['possible_bond_type_list'], + allowable_features['possible_bond_stereo_list'], + allowable_features['possible_is_conjugated_list'] + ])) + + +def atom_feature_vector_to_dict(atom_feature): + [atomic_num_idx, + chirality_idx, + degree_idx, + formal_charge_idx, + num_h_idx, + number_radical_e_idx, + hybridization_idx, + is_aromatic_idx, + is_in_ring_idx] = atom_feature + + feature_dict = { + 'atomic_num': allowable_features['possible_atomic_num_list'][atomic_num_idx], + 'chirality': allowable_features['possible_chirality_list'][chirality_idx], + 'degree': allowable_features['possible_degree_list'][degree_idx], + 'formal_charge': allowable_features['possible_formal_charge_list'][formal_charge_idx], + 'num_h': allowable_features['possible_numH_list'][num_h_idx], + 'num_rad_e': allowable_features['possible_number_radical_e_list'][number_radical_e_idx], + 'hybridization': allowable_features['possible_hybridization_list'][hybridization_idx], + 'is_aromatic': allowable_features['possible_is_aromatic_list'][is_aromatic_idx], + 'is_in_ring': allowable_features['possible_is_in_ring_list'][is_in_ring_idx] + } + + return feature_dict + + +def bond_feature_vector_to_dict(bond_feature): + [bond_type_idx, + bond_stereo_idx, + is_conjugated_idx] = bond_feature + + feature_dict = { + 'bond_type': allowable_features['possible_bond_type_list'][bond_type_idx], + 'bond_stereo': allowable_features['possible_bond_stereo_list'][bond_stereo_idx], + 'is_conjugated': allowable_features['possible_is_conjugated_list'][is_conjugated_idx] + } + + return feature_dict + +def one_hot_vector_sm(input, set1, set2, set3): + return torch.cat([set1[int(input[0]),:], set2[int(input[1]),:], set3[int(input[2]),:]]) + +def one_hot_vector_am(input, feat_dims): + features = [torch.eye(feat_dims[i])[int(input[i]),:] for i in range(len(feat_dims))] + return torch.cat(features) \ No newline at end of file diff --git a/utils/logger.py b/utils/logger.py new file mode 100644 index 0000000000000000000000000000000000000000..2965987a512fa02d86f939abaceeb362623e4d38 --- /dev/null +++ b/utils/logger.py @@ -0,0 +1,27 @@ +import os +import shutil +import csv + + +def save_best_result(list_of_dict, file_name, dir_path='best_result'): + if not os.path.exists(dir_path): + os.mkdir(dir_path) + print("Directory ", dir_path, " is created.") + csv_file_name = '{}/{}.csv'.format(dir_path, file_name) + with open(csv_file_name, 'a+') as csv_file: + csv_writer = csv.writer(csv_file) + for _ in range(len(list_of_dict)): + csv_writer.writerow(list_of_dict[_].values()) + + +def create_exp_dir(path, scripts_to_save=None): + if not os.path.exists(path): + os.makedirs(path) + print('Experiment dir : {}'.format(path)) + + if scripts_to_save is not None: + if not os.path.exists(path): + os.mkdir(os.path.join(path, 'scripts')) + for script in scripts_to_save: + dst_file = os.path.join(path, 'scripts', os.path.basename(script)) + shutil.copyfile(script, dst_file) diff --git a/utils/model.py b/utils/model.py new file mode 100644 index 0000000000000000000000000000000000000000..3b0d6846631e2135d7485ffd09aa97fe6b232c8c --- /dev/null +++ b/utils/model.py @@ -0,0 +1,112 @@ + +import os +import torch +import numpy as np +from tqdm import tqdm +from data.dataset import transform_molecule_pg +import pandas as pd +import torch.nn.functional as F +import torch + +def load_model(model, fold, args): + model_name = os.path.join(args.target_checkpoint_path, f'Fold{fold}','Best_Model.pth') + + pre_model = torch.load(model_name, + map_location=lambda storage, loc: storage) + model.load_state_dict(pre_model['model_state_dict']) + + return model + +@torch.no_grad() +def test_gcn(model, device, loader,args): + + for batch in tqdm(loader, desc="Iteration"): + save_dict = {'target': [], + 'smiles': [], + 'interaction_probability': [], + 'interaction_class': []} + save_dict_temp = { + 'Folder 1': [], + 'Folder 2': [], + 'Folder 3': [], + 'Folder 4': []} + + if args.use_prot: + batch_mol = batch[0].to(device) + batch_prot = batch[1].to(device) + smiles = batch_mol['smiles'] + smiles = [smi for smi in smiles] + else: + batch_mol = batch[0].to(device) + smiles = batch_mol['y'] + smiles = [smi for smi in smiles] + + if args.feature == 'full': + pass + elif args.feature == 'simple': + # only retain the top two node/edge features + num_features = args.num_features + batch_mol.x = batch_mol.x[:, :num_features] + batch_mol.edge_attr = batch_mol.edge_attr[:, :num_features] + if batch_mol.x.shape[0] == 1: + pass + else: + + target = [args.target]*len(batch[0].y) + save_dict['target'].extend(target) + save_dict['smiles'].extend(smiles) + for fold in range(1,5): + model = load_model(model, fold, args) + model.eval() + + with torch.set_grad_enabled(False): + if args.use_prot: + pred = model(batch_mol,batch_prot) + else: + pred = model(batch_mol) + pred = F.softmax(pred,dim=1) + save_dict_temp[f'Folder {fold}'].extend(pred.cpu().tolist()) + for fold in range(1,5): + save_dict_temp[f'Folder {fold}'] = np.array(save_dict_temp[f'Folder {fold}']) + + save_dict['interaction_probability'] = np.mean([save_dict_temp['Folder 1'], save_dict_temp['Folder 2'], save_dict_temp['Folder 3'], save_dict_temp['Folder 4']], axis = 0).tolist() + save_dict['interaction_class'] = [int(np.argmax(i)) for i in save_dict['interaction_probability']] + save_dict['interaction_probability'] = [x[1] for x in save_dict['interaction_probability']] + for fold in range(1,5): + save_dict_temp[f'Folder {fold}'] = save_dict_temp[f'Folder {fold}'].tolist() + + save_df = pd.DataFrame(save_dict) + + save_path = os.path.join(args.output_file) + + print("Saving results to csv file: ", save_path) + save_df.to_csv(save_path, mode='a', header=True, index= False) + + + +def get_dataset_inference( + dataset, use_prot=False, target=None, args=None, advs=False, saliency=False +): + DEFAULT_LABEL = 0 + total_dataset = [] + if use_prot: + prot_graph = transform_molecule_pg( + target["Fasta"].item(), label=None, is_prot=use_prot + ) + + for mol, label in tqdm( + zip(dataset["Smiles"], [DEFAULT_LABEL]*len(dataset["Smiles"])), total=len(dataset["Smiles"]) + ): + if use_prot: + total_dataset.append( + [ + transform_molecule_pg(mol, label, args, advs, saliency=saliency), + prot_graph, + ] + ) + else: + total_dataset.append( + transform_molecule_pg(mol, label, args, advs, saliency=saliency) + ) + return total_dataset + \ No newline at end of file