diff --git a/README.md b/README.md index 359b82c..8818de7 100644 --- a/README.md +++ b/README.md @@ -9,6 +9,7 @@ Get started today and see how Rhino Health's client resources can help you build - **Tutorials** - [Tutorial #1 - Rhino Health Federated Computing Platform “Hello World” - Basic Usage](./tutorials/tutorial_1/README.md) - [Tutorial #2 - Rhino Health Federated Computing Platform Data Harmonization on the FCP SDK](./tutorials/tutorial_2/README.md) + - [Advanced Tutorials](./tutorials/advanced) - **Sandbox** - [Pneumonia Predicition](./sandbox/pneumonia-prediction/README,md) - [Rhino Utils](./rhino-utils/README.md) - Utilities for locally running and pushing containers to your workgroup's ECR for both FCP Generalized Compute and NVFlare models diff --git a/tutorials/advanced/secrets-manager-encryption/README.md b/tutorials/advanced/secrets-manager-encryption/README.md new file mode 100644 index 0000000..b297f11 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/README.md @@ -0,0 +1,133 @@ +# Secrets Manager Integration and Encryption with Rhino FCP + +This tutorial demonstrates how to integrate with Rhino FCP's third party Secrets Manager integration to securely encrypt and protect sensitive code and model weights in federated learning applications. The example uses a Chemprop-based molecular property prediction model with NVFlare federated learning framework. + +## Overview + +This tutorial shows how to: +- Encrypt sensitive Python code and model weights using hybrid RSA/AES encryption +- Integrate with Rhino FCP's third party Secrets Manager to securely store decryption keys +- Deploy encrypted federated learning applications that automatically decrypt at runtime +- Use the encrypted model in a federated learning workflow with NVFlare + +## Directory Structure + +``` +secrets-manager-encryption/ +├── README.md # This file +├── data/ # Sample molecular datasets +│ ├── cyp3a4_A.csv # Training dataset A +│ ├── cyp3a4_B.csv # Training dataset B +│ ├── cyp3a4_C.csv # Training dataset C +│ └── cyp3a4_test.csv # Test dataset +└── code/ # Application code + ├── chemprop_fl_classification.py # Main federated learning model + ├── requirements.txt # Python dependencies + ├── Dockerfile # Container configuration + ├── entrypoint.sh # Container entrypoint for decryption + ├── infer.py # Inference script + ├── meta.conf # Model metadata + ├── model_parameters.pt # Pre-trained model weights + ├── encrypt_code/ # Encryption utilities + │ └── encrypt_code.py # File encryption with AWS Secrets Manager integration + └── app/ # Application files + ├── custom/ # Custom application code + │ ├── chemprop_fl_classification.py.enc # Encrypted main model + │ ├── model_parameters.pt.enc # Encrypted model weights + │ ├── decrypt_code.py # Runtime decryption utility + │ └── encrypted_persistor.py # Encrypted model persistence + └── config/ # NVFlare configuration + ├── config_fed_client.conf # Federated client configuration + └── config_fed_server.conf # Federated server configuration +``` + +## Prerequisites + +- Python 3.12+ +- Docker +- Access to Rhino FCP platform +- Access to a third party Secrets Manager platform (this example uses AWS Secrets Manager) + +## Quick Start + +### 1. Configure AWS Secrets Manager + +Before encrypting files, you need to configure AWS Secrets Manager: + +1. **Set up AWS IAM Role**: Create an IAM role with permissions to access Secrets Manager +2. **Update Configuration**: Modify the `encrypt_code.py` file to set your AWS account ID and role name: + ```python + ACCOUNT_ID = '' + ROLE_NAME = '' + ``` +3. **Key Management**: Keys will be automatically created and stored as individual secrets in AWS Secrets Manager + +The encryption utility will automatically generate and manage RSA key pairs within the Secrets Manager. + +### 2. Encrypt Sensitive Files + +Encrypt your model code and weights using the AWS Secrets Manager integration: + +```bash +cd code/encrypt_code + +# Encrypt the main model file +python encrypt_code.py -i ../chemprop_fl_classification.py \ + -k model_key \ + -o ../app/custom/chemprop_fl_classification.py.enc + +# Encrypt model weights +python encrypt_code.py -i ../model_parameters.pt \ + -k model_key \ + -o ../app/custom/model_parameters.pt.enc + +# Optional: Delete original files after encryption +python encrypt_code.py -i ../chemprop_fl_classification.py \ + -k model_key \ + -o ../app/custom/chemprop_fl_classification.py.enc \ + -d +``` + +The encryption utility will: +- Automatically generate RSA key pairs if they don't exist +- Store each key pair as a separate secret in AWS Secrets Manager using the key name as the secret ID +- Use hybrid RSA/AES encryption for file protection +- Optionally delete original files after encryption (use `-d` flag) + +### 3. Configure Rhino FCP to Use Secrets Manager + +Reach out to a Rhino FCP representative to configure your Organization to utilize direct Secrets Manager Integration. This can only be configured by a Rhino Admin. + +### 4. Deploy the Application + +Build and deploy the Docker container: + +```bash +cd code +../../../../rhino-utils/docker-push.sh +``` + +The container will automatically: +- Decrypt files at startup using the private key from Secrets Manager +- Run the federated learning application +- Participate in the federated training process + +## How It Works + +### Encryption Process + +1. **Hybrid Encryption**: Uses RSA for key exchange and AES for data encryption +2. **File Encryption**: Sensitive files are encrypted with AES using a random session key +3. **Key Protection**: The session key is encrypted with RSA public key +4. **Secure Storage**: Each key pair is stored as a separate secret in AWS Secrets Manager +5. **Key Management**: Private keys are retrieved from Rhino FCP's Secrets Manager at runtime + +### Runtime Decryption + +1. **Container Startup**: The `entrypoint.sh` script runs before the main application +2. **Key Retrieval**: `decrypt_code.py` retrieves the private key from Rhino FCP's integration with a third party Secrets Manager +3. **File Decryption**: All `.enc` files are automatically decrypted using the retrieved key +4. **Application Execution**: The decrypted files are used by the federated learning application + +## Getting Help +For additional support, please reach out to [support@rhinohealth.com](mailto:support@rhinohealth.com). diff --git a/tutorials/advanced/secrets-manager-encryption/code/Dockerfile b/tutorials/advanced/secrets-manager-encryption/code/Dockerfile new file mode 100644 index 0000000..2873e79 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/Dockerfile @@ -0,0 +1,68 @@ +FROM python:3.12-slim-bullseye + +# Set env vars to be able to run apt-get commands without issues. +ENV LC_ALL="C.UTF-8" +ENV TZ=Etc/UTC + +# Install Python 3.12 +RUN rm -f /etc/apt/apt.conf.d/docker-clean; \ + echo 'Binary::apt::APT::Keep-Downloaded-Packages "true";' > /etc/apt/apt.conf.d/keep-cache +RUN --mount=type=cache,target=/var/cache/apt,sharing=locked \ + --mount=type=cache,target=/var/lib/apt,sharing=locked \ + export DEBIAN_FRONTEND=noninteractive \ + && apt-get update -qq \ + && apt-get install -q -y --no-install-recommends -q python3 python3-dev python3-venv + +# Set up user and group. +ARG UID=5642 +ARG GID=5642 +RUN <<"EOF" bash + set -eu -o pipefail + if [[ $UID -eq 0 ]]; then + # Symlink /home/localuser to the root users home dir + home_dir="$(getent passwd $UID | cut -d: -f6)" + ln -s "$home_dir" /home/localuser + else + if [[ $UID -ge 1000 ]] && getent passwd $UID >/dev/null; then + # Delete the existing user + user_name="$(getent passwd $UID | cut -d: -f1)" + userdel "$user_name" >/dev/null + fi + if [[ $GID -ge 1000 ]] && getent group $GID >/dev/null; then + # Delete the existing group + group_name="$(getent group $GID | cut -d: -f1)" + groupdel "$group_name" >/dev/null + fi + getent group $GID >/dev/null || groupadd -r -g $GID localgroup + useradd -m -l -s /bin/bash -g $GID -N -u $UID localuser + fi +EOF + +# Create and "activate" venv. +ENV VIRTUAL_ENV="/venv" +RUN mkdir $VIRTUAL_ENV \ + && chmod g+s $VIRTUAL_ENV \ + && chown $UID:$GID $VIRTUAL_ENV \ + && python3 -m venv --upgrade-deps $VIRTUAL_ENV +ENV PATH="$VIRTUAL_ENV/bin:$PATH" + +# Install dependencies. +RUN --mount=type=cache,target=/root/.cache/pip \ + --mount=type=bind,source=requirements.txt,target=/requirements.txt \ + PIP_ROOT_USER_ACTION=ignore pip install -r /requirements.txt + +WORKDIR /home/localuser +USER localuser + +COPY --chown=$UID:$GID ./app ./app +COPY --chown=$UID:$GID ./infer.py ./meta.conf ./entrypoint.sh ./ + +ENV PYTHONPATH="/home/localuser/app/custom" +ENV PYTHONUNBUFFERED=1 + +# Use a custom entrypoint to decrypt code before executing commands. +# Ensure files are executable. +RUN chmod +x ./infer.py +RUN chmod +x ./entrypoint.sh + +ENTRYPOINT ["./entrypoint.sh"] \ No newline at end of file diff --git a/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_client.conf b/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_client.conf new file mode 100644 index 0000000..30d2496 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_client.conf @@ -0,0 +1,78 @@ +{ + format_version = 2 + app_script = "chemprop_fl_classification.py" + app_config = "" + executors = [ + { + tasks = [ + "train" + ] + executor { + path = "nvflare.app_opt.pt.client_api_launcher_executor.PTClientAPILauncherExecutor" + args { + launcher_id = "launcher" + pipe_id = "pipe" + heartbeat_timeout = 60 + params_exchange_format = "pytorch" + params_transfer_type = "DIFF" + train_with_evaluation = true + } + } + } + ] + task_data_filters = [] + task_result_filters = [] + components = [ + { + id = "launcher" + path = "nvflare.app_common.launchers.subprocess_launcher.SubprocessLauncher" + args { + # script = "python3 -u custom/{app_script} {app_config} " + script = "python3 /home/localuser/app/custom/{app_script} {app_config} " + launch_once = true + } + } + { + id = "pipe" + path = "nvflare.fuel.utils.pipe.cell_pipe.CellPipe" + args { + mode = "PASSIVE" + site_name = "{SITE_NAME}" + token = "{JOB_ID}" + root_url = "{ROOT_URL}" + secure_mode = "{SECURE_MODE}" + workspace_dir = "{WORKSPACE}" + } + } + { + id = "metrics_pipe" + path = "nvflare.fuel.utils.pipe.cell_pipe.CellPipe" + args { + mode = "PASSIVE" + site_name = "{SITE_NAME}" + token = "{JOB_ID}" + root_url = "{ROOT_URL}" + secure_mode = "{SECURE_MODE}" + workspace_dir = "{WORKSPACE}" + } + } + { + id = "metric_relay" + path = "nvflare.app_common.widgets.metric_relay.MetricRelay" + args { + pipe_id = "metrics_pipe" + event_type = "fed.analytix_log_stats" + read_interval = 0.1 + } + } + { + id = "config_preparer" + path = "nvflare.app_common.widgets.external_configurator.ExternalConfigurator" + args { + component_ids = [ + "metric_relay" + ] + } + } + ] +} diff --git a/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_server.conf b/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_server.conf new file mode 100644 index 0000000..734cbab --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/app/config/config_fed_server.conf @@ -0,0 +1,63 @@ +{ + format_version = 2 + task_data_filters = [] + task_result_filters = [] + model_class_path = "chemprop_fl_classification.ClassificationMPNN" + workflows = [ + { + id = "scatter_and_gather" + path = "nvflare.app_common.workflows.scatter_and_gather.ScatterAndGather" + args { + min_clients = 3 + num_rounds = 2 + start_round = 0 + wait_time_after_min_received = 10 + aggregator_id = "aggregator" + persistor_id = "persistor" + shareable_generator_id = "shareable_generator" + train_task_name = "train" + train_timeout = 0 + } + } + ] + components = [ + { + id = "persistor" + path = "encrypted_persistor.EncryptedPersistor" + args { + model { + path = "{model_class_path}" + } + global_model_file_name = "/output/model_parameters.pt.enc" + } + } + { + id = "shareable_generator" + path = "nvflare.app_common.shareablegenerators.full_model_shareable_generator.FullModelShareableGenerator" + args {} + } + { + id = "aggregator" + path = "nvflare.app_common.aggregators.intime_accumulate_model_aggregator.InTimeAccumulateWeightedAggregator" + args { + expected_data_kind = "WEIGHT_DIFF" + } + } + { + id = "model_selector" + path = "nvflare.app_common.widgets.intime_model_selector.IntimeModelSelector" + args { + key_metric = "val/roc" + } + } + { + id = "receiver" + path = "nvflare.app_opt.tracking.tb.tb_receiver.TBAnalyticsReceiver" + args { + events = [ + "fed.analytix_log_stats" + ] + } + } + ] +} diff --git a/tutorials/advanced/secrets-manager-encryption/code/app/custom/decrypt_code.py b/tutorials/advanced/secrets-manager-encryption/code/app/custom/decrypt_code.py new file mode 100644 index 0000000..8870c32 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/app/custom/decrypt_code.py @@ -0,0 +1,84 @@ +#!/usr/bin/env python +import argparse +import json +import logging +import sys +from pathlib import Path +from Crypto.PublicKey import RSA +from Crypto.Cipher import AES, PKCS1_OAEP + +logging.basicConfig( + level=logging.INFO, + format="%(asctime)s %(levelname)s %(message)s", + stream=sys.stdout, +) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description="Decrypt a file using a key from the GC run parameters") + parser.add_argument("input_filename", help="input filename") + parser.add_argument("output_filename", help="output filename") + args = parser.parse_args() + + # Check input file exists + if not Path(args.input_filename).exists(): + print(f"File not found: {args.input_filename}", file=sys.stderr) + sys.exit(1) + + # Find and validate secret_run_params.json + if Path("/server-credentials").exists(): + secret_run_params_file_path = Path("/server-credentials/secret_run_params.json") + elif Path("/input").exists(): + secret_run_params_file_path = Path("/input/secret_run_params.json") + else: + print("Could not find directory for secret_run_params.json!", file=sys.stderr) + sys.exit(1) + + if not secret_run_params_file_path.is_file(): + print("secret_run_params.json file is missing.", file=sys.stderr) + sys.exit(1) + + # Load and parse secret_run_params.json + with secret_run_params_file_path.open("rb") as secret_run_params_file: + try: + secret_run_params = json.load(secret_run_params_file) + except json.JSONDecodeError as exc: + print(f"Error decoding JSON in secret_run_params.json: {str(exc)}", file=sys.stderr) + sys.exit(1) + + # Get private key from params + try: + private_key = RSA.import_key(secret_run_params["decrypt_key"]) + except KeyError: + print('Missing key in secret_run_params.json: "decrypt_key"', file=sys.stderr) + sys.exit(1) + except ValueError as e: + print(f"Invalid private key format: {e}", file=sys.stderr) + sys.exit(1) + + logging.info(f"Decrypting input file '{args.input_filename}'") + + try: + # Read encrypted file components + with open(args.input_filename, 'rb') as f: + enc_session_key = f.read(private_key.size_in_bytes()) + nonce = f.read(16) + tag = f.read(16) + ciphertext = f.read() + + # Decrypt session key + cipher_rsa = PKCS1_OAEP.new(private_key) + session_key = cipher_rsa.decrypt(enc_session_key) + + # Decrypt file data + cipher_aes = AES.new(session_key, AES.MODE_EAX, nonce) + data = cipher_aes.decrypt_and_verify(ciphertext, tag) + + logging.info(f"Decrypted contents resulted in {len(data)} bytes") + + # Write decrypted data + Path(args.output_filename).write_bytes(data) + logging.info(f"Wrote decrypted contents to '{args.output_filename}'") + + except Exception as e: + print(f"Decryption failed: {str(e)}", file=sys.stderr) + sys.exit(1) \ No newline at end of file diff --git a/tutorials/advanced/secrets-manager-encryption/code/app/custom/encrypted_persistor.py b/tutorials/advanced/secrets-manager-encryption/code/app/custom/encrypted_persistor.py new file mode 100644 index 0000000..dca83d1 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/app/custom/encrypted_persistor.py @@ -0,0 +1,57 @@ +import json +import os +import torch +from typing import Any +from pathlib import Path +from Crypto.PublicKey import RSA +from Crypto.Random import get_random_bytes +from Crypto.Cipher import AES, PKCS1_OAEP +import nvflare.app_opt.pt.file_model_persistor as mp + +class EncryptedPersistor(mp.PTFileModelPersistor): + def _load_encryption_key(self) -> RSA.RsaKey: + """Load RSA public key from secret params file.""" + secret_path = Path("/server-credentials/secret_run_params.json") + if not secret_path.exists(): + raise ValueError(f"Secret params file not found at {secret_path}") + + with open(secret_path, 'r') as f: + params = json.load(f) + + try: + if 'encrypt_key' not in params: + raise ValueError("encrypt_key not found in secret params") + + return RSA.import_key(params['encrypt_key']) + except Exception as e: + raise ValueError(f"Failed to load encryption key: {str(e)}") + + def save_model_file(self, save_path: str): + """Override save_model_file to encrypt the model using RSA/AES hybrid encryption.""" + # First save the model state dict to temp file + temp_location = f"{save_path}.temp" + save_dict = self.persistence_manager.to_persistence_dict() + torch.save(save_dict, temp_location) + + # Read the saved model file + with open(temp_location, 'rb') as f: + data = f.read() + + # Generate random AES session key + session_key = get_random_bytes(16) + + # Encrypt session key with RSA + public_key = self._load_encryption_key() + cipher_rsa = PKCS1_OAEP.new(public_key) + enc_session_key = cipher_rsa.encrypt(session_key) + + # Encrypt file data with AES + cipher_aes = AES.new(session_key, AES.MODE_EAX) + ciphertext, tag = cipher_aes.encrypt_and_digest(data) + + # Save encrypted data + with open(save_path, 'wb') as f: + [f.write(x) for x in (enc_session_key, cipher_aes.nonce, tag, ciphertext)] + + # Clean up temp file + os.remove(temp_location) \ No newline at end of file diff --git a/tutorials/advanced/secrets-manager-encryption/code/chemprop_fl_classification.py b/tutorials/advanced/secrets-manager-encryption/code/chemprop_fl_classification.py new file mode 100755 index 0000000..2e7dc7c --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/chemprop_fl_classification.py @@ -0,0 +1,139 @@ +import os + +os.environ["PYTORCH_ENABLE_MPS_FALLBACK"] = "1" +from pathlib import Path + +from chemprop import data, featurizers, models, nn +from chemprop.nn.metrics import ( + BCEMetric, + BinaryAUROCMetric, + BinaryAUPRCMetric, + BinaryAccuracyMetric, +) +from lightning import pytorch as pl +import pandas as pd +import torch + +# (1) import nvflare lightning client API +import nvflare.client.lightning as flare + +pl.seed_everything(42, workers=True) + + +class ClassificationMPNN(models.MPNN): + def __init__( + self, + ): + mets = [ + BCEMetric(), + BinaryAUROCMetric(), + BinaryAUPRCMetric(), + BinaryAccuracyMetric(), + ] + mp = nn.BondMessagePassing() + agg = nn.MeanAggregation() + ffn = nn.BinaryClassificationFFN() + super().__init__(mp, agg, ffn, metrics=mets) + + +def load_data_from_path(filepath, smiles_column, target_columns): + df = pd.read_csv(filepath) + smis = df.loc[:, smiles_column].values + ys = df.loc[:, target_columns].values + return [data.MoleculeDatapoint.from_smi(smi, y) for smi, y in zip(smis, ys)] + + +def get_train_validation_split(input_data, split=(0.8, 0.2, 0)): + mols = [ + d.mol for d in input_data + ] # RDkit Mol objects are use for structure based splits + train_indices, val_indices, test_indices = data.make_split_indices( + mols, "random", split + ) + train_data, val_data, _ = data.split_data_by_indices( + input_data, train_indices, val_indices, test_indices + ) + return train_data, val_data + +def get_model_and_loaders(datapath): + # input data needs to be split in train/validation for the chemprop algorithm + input_data = load_data_from_path(datapath, "smiles", ["cyp3a4"]) + train_data, val_data = get_train_validation_split(input_data) + + # create features from data + featurizer = featurizers.SimpleMoleculeMolGraphFeaturizer() + train_dset = data.MoleculeDataset(train_data, featurizer) + val_dset = data.MoleculeDataset(val_data, featurizer) + + # instantiate data loaders + train_loader = data.build_dataloader( + train_dset, num_workers=0, seed=42, class_balance=True + ) + val_loader = data.build_dataloader(val_dset, num_workers=0, shuffle=False, seed=42) + + mpnn = ClassificationMPNN() + + # Debug: Print model structure + print("Model structure:") + print(mpnn) + + try: + checkpoint = torch.load("/home/localuser/app/custom/model_parameters.pt") + if 'model' not in checkpoint: + print("Error: Checkpoint does not contain 'model' key") + print(f"Available keys: {checkpoint.keys()}") + raise KeyError("Missing 'model' key in checkpoint") + + model_params = checkpoint['model'] + print("\nModel parameter structure:", model_params.keys()) + + # Load parameters + mpnn.load_state_dict(model_params) + print("Parameters loaded successfully") + + except Exception as e: + print(f"Error loading model parameters: {str(e)}") + raise + + return mpnn, train_loader, val_loader + + +def main(): + dataset_dirs = [ + x for x in Path("/input/datasets/").iterdir() if x.resolve().is_dir() + ] + DATASET_PATH = Path(dataset_dirs[0] / "dataset.csv") + mpnn, train_loader, val_loader = get_model_and_loaders(DATASET_PATH) + + trainer = pl.Trainer( + logger=False, + enable_checkpointing=True, # Use `True` if you want to save model checkpoints. The checkpoints will be saved in the `checkpoints` folder. + enable_progress_bar=True, + accelerator="auto", + devices=1, + max_epochs=1, # number of epochs to train for + deterministic=True, + ) + + # (2) patch the lightning trainer + flare.patch(trainer) + + while flare.is_running(): + # (3) receives FLModel from NVFlare + # Note that we don't need to pass this input_model to trainer + # because after flare.patch the trainer.fit/validate will get the + # global model internally + input_model = flare.receive() + print(f"current_round={input_model.current_round}") + + # (4) evaluate the current global model to allow server-side model selection + print("--- validate global model ---") + trainer.validate(mpnn, dataloaders=val_loader) + + # perform local training + print("--- train new model ---") + trainer.fit(mpnn, train_loader, val_loader) + + +if __name__ == "__main__": + main() diff --git a/tutorials/advanced/secrets-manager-encryption/code/encrypt_code/encrypt_code.py b/tutorials/advanced/secrets-manager-encryption/code/encrypt_code/encrypt_code.py new file mode 100644 index 0000000..f322d27 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/encrypt_code/encrypt_code.py @@ -0,0 +1,161 @@ +from pathlib import Path +from Crypto.PublicKey import RSA +from Crypto.Random import get_random_bytes +from Crypto.Cipher import AES, PKCS1_OAEP +import argparse +import boto3 +import json +import logging + +logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") + +class SecretsManager: + def __init__(self, role_arn, region='us-east-1'): + try: + self.role_arn = role_arn + self.client = self._get_client(region) + except Exception as e: + logging.error(f"Failed to initialize secrets manager: {str(e)}") + raise + + def _get_client(self, region): + try: + sts_client = boto3.client('sts') + credentials = sts_client.assume_role( + RoleArn=self.role_arn, + RoleSessionName='KeyGenerationSession' + )['Credentials'] + + session = boto3.session.Session( + aws_access_key_id=credentials['AccessKeyId'], + aws_secret_access_key=credentials['SecretAccessKey'], + aws_session_token=credentials['SessionToken'], + region_name=region + ) + return session.client('secretsmanager') + except Exception as e: + logging.error(f"Failed to get client: {str(e)}") + raise + + def get_or_create_key(self, key_name): + """Get existing or create new public key""" + try: + # Try to get existing secret + try: + secret = self.client.get_secret_value(SecretId=key_name) + + # Validate secret response structure + if 'SecretString' not in secret: + raise ValueError(f"Secret '{key_name}' does not contain SecretString") + + try: + secret_dict = json.loads(secret['SecretString']) + except json.JSONDecodeError as e: + raise ValueError(f"Secret '{key_name}' contains invalid JSON: {str(e)}") + + # Validate required keys exist + if 'encrypt_key' not in secret_dict: + raise ValueError(f"Secret '{key_name}' does not contain 'encrypt_key'") + + try: + return RSA.import_key(secret_dict['encrypt_key']) + except (ValueError, TypeError) as e: + raise ValueError(f"Secret '{key_name}' contains invalid RSA public key: {str(e)}") + + except self.client.exceptions.ResourceNotFoundException: + # Secret doesn't exist, create new key pair + return self._create_new_key_pair(key_name) + + except Exception as e: + logging.error(f"Failed to get/create public key: {str(e)}") + raise + + def _create_new_key_pair(self, key_name): + """Generate and store new key pair with PEM formatting intact""" + logging.info(f"Key '{key_name}' not found, generating new key pair") + private_key = RSA.generate(2048) + public_key = private_key.publickey() + + # Store keys directly in the secret with the specified structure + secret_dict = { + 'encrypt_key': public_key.export_key().decode('utf-8'), + 'decrypt_key': private_key.export_key().decode('utf-8') + } + + try: + # Create new secret in AWS Secrets Manager + self.client.create_secret( + Name=key_name, + SecretString=json.dumps(secret_dict), + Description=f'RSA key pair for {key_name}' + ) + except Exception as e: + logging.error(f"Failed to create new key pair: {str(e)}") + raise + + logging.info(f"Generated and stored new key pair for '{key_name}'") + return public_key + +def encrypt_file(input_file, key_name, output_file, delete_input=False): + """Encrypt a file using hybrid RSA/AES encryption + + Args: + input_file (str): Path to input file + key_name (str): Name of key in AWS Secrets Manager (used as secret ID) + output_file (str): Path to output encrypted file + delete_input (bool): Whether to delete input file after encryption + """ + # NOTE:Manually set the Secret Manager details + ACCOUNT_ID = '' + ROLE_NAME = '' + + try: + # Initialize secrets manager + secrets = SecretsManager( + role_arn=f'arn:aws:iam::{ACCOUNT_ID}:role/{ROLE_NAME}' + ) + except Exception as e: + logging.error(f"Failed to initialize secrets manager: {str(e)}") + raise + + try: + # Read input file + with open(input_file, 'rb') as f: + data = f.read() + except Exception as e: + logging.error(f"Failed to read input file: {str(e)}") + raise + + # Get public key and generate session key + public_key = secrets.get_or_create_key(key_name) + session_key = get_random_bytes(16) + + # Encrypt session key with RSA + cipher_rsa = PKCS1_OAEP.new(public_key) + enc_session_key = cipher_rsa.encrypt(session_key) + + # Encrypt file data with AES + cipher_aes = AES.new(session_key, AES.MODE_EAX) + ciphertext, tag = cipher_aes.encrypt_and_digest(data) + + # Save encrypted data + with open(output_file, "wb") as f: + [f.write(x) for x in (enc_session_key, cipher_aes.nonce, tag, ciphertext)] + + # Delete input file if requested + if delete_input: + Path(input_file).unlink() + logging.info(f"Deleted input file: {input_file}") + +def main(): + parser = argparse.ArgumentParser(description='Encrypt files using hybrid RSA/AES encryption') + parser.add_argument('-i', '--input', required=True, help='Input file path') + parser.add_argument('-o', '--output', required=True, help='Output file path') + parser.add_argument('-k', '--key-name', required=True, help='Key name in AWS Secrets Manager (used as secret ID)') + parser.add_argument('-d', '--delete', action='store_true', help='Delete input file after encryption') + + args = parser.parse_args() + encrypt_file(args.input, args.key_name, args.output, args.delete) + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/tutorials/advanced/secrets-manager-encryption/code/entrypoint.sh b/tutorials/advanced/secrets-manager-encryption/code/entrypoint.sh new file mode 100644 index 0000000..75daf12 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/entrypoint.sh @@ -0,0 +1,7 @@ +#!/bin/bash +set -eux -o pipefail + +# Decrypt all files with a .enc extension. +find . -type f -name '*.enc' -exec bash -c 'python ./app/custom/decrypt_code.py "$1" "${1%.enc}"' bash {} ';' + +exec "$@" diff --git a/tutorials/advanced/secrets-manager-encryption/code/infer.py b/tutorials/advanced/secrets-manager-encryption/code/infer.py new file mode 100644 index 0000000..a8a278a --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/infer.py @@ -0,0 +1,88 @@ +#!/usr/bin/env python +import json +import sys +import logging +from pathlib import Path + +from lightning import pytorch as pl +import numpy as np +import pandas as pd +import torch +from Crypto.PublicKey import RSA +from Crypto.Cipher import AES, PKCS1_OAEP + +from chemprop import data, featurizers +from chemprop_fl_classification import ClassificationMPNN, load_data_from_path + +def decrypt_weights(model_parameters_path): + secret_run_params_file_path = Path("/input/secret_run_params.json") + if secret_run_params_file_path.is_file(): + try: + # Load private key from JSON + with secret_run_params_file_path.open("r") as secret_run_params_file: + secret_run_params = json.load(secret_run_params_file) + private_key = RSA.import_key(secret_run_params["decrypt_key"]) + except Exception as e: + logging.error(f"Failed to load private key: {str(e)}") + raise + + try: + # Read the encrypted file + with open(model_parameters_path, 'rb') as f: + # Read the RSA-encrypted session key + enc_session_key = f.read(private_key.size_in_bytes()) + # Read the rest of the encryption data + nonce = f.read(16) + tag = f.read(16) + ciphertext = f.read() + except Exception as e: + logging.error(f"Failed to read encrypted file: {str(e)}") + raise + + # Decrypt the session key + cipher_rsa = PKCS1_OAEP.new(private_key) + session_key = cipher_rsa.decrypt(enc_session_key) + + # Decrypt the data + cipher_aes = AES.new(session_key, AES.MODE_EAX, nonce) + data = cipher_aes.decrypt_and_verify(ciphertext, tag) + + # Return decrypted data as BytesIO stream + from io import BytesIO + return BytesIO(data) + return model_parameters_path + +def infer(model_params_file_path): + # Setup the model + model = ClassificationMPNN() + decrypted_data = decrypt_weights(model_params_file_path) + model.load_state_dict(torch.load(decrypted_data)["model"]) + model.eval() + device = torch.device("cuda") if torch.cuda.is_available() else torch.device("cpu") + model.to(device) + + # Preparing the dataset for testing. + tabular_data = pd.read_csv("/input/dataset.csv") + test_data = load_data_from_path("/input/dataset.csv", "smiles", ["cyp3a4"]) + + # inference code + featurizer = featurizers.SimpleMoleculeMolGraphFeaturizer() + test_dset = data.MoleculeDataset(test_data, featurizer) + test_loader = data.build_dataloader( + test_dset, num_workers=0, shuffle=False, seed=42 + ) + with torch.inference_mode(): + trainer = pl.Trainer( + logger=None, enable_progress_bar=True, accelerator="cpu", devices=1 + ) + test_preds = trainer.predict(model, test_loader) + + tabular_data["score"] = np.concatenate(test_preds, axis=0) + tabular_data.to_csv("/output/dataset.csv", index=False) + + +if __name__ == "__main__": + args = sys.argv[1:] + (model_params_file_path,) = args + infer(model_params_file_path) + sys.exit(0) diff --git a/tutorials/advanced/secrets-manager-encryption/code/meta.conf b/tutorials/advanced/secrets-manager-encryption/code/meta.conf new file mode 100644 index 0000000..740091e --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/meta.conf @@ -0,0 +1,11 @@ +{ + name = "job" + resource_spec {} + deploy_map { + app = [ + "@ALL" + ] + } + min_clients = 1 + mandatory_clients = [] +} diff --git a/tutorials/advanced/secrets-manager-encryption/code/model_parameters.pt b/tutorials/advanced/secrets-manager-encryption/code/model_parameters.pt new file mode 100644 index 0000000..8954db3 Binary files /dev/null and b/tutorials/advanced/secrets-manager-encryption/code/model_parameters.pt differ diff --git a/tutorials/advanced/secrets-manager-encryption/code/requirements.txt b/tutorials/advanced/secrets-manager-encryption/code/requirements.txt new file mode 100644 index 0000000..1c96317 --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/code/requirements.txt @@ -0,0 +1,4 @@ +nvflare>=2.5.0,<2.6.0 +chemprop==2.0.5 +torch==2.5.1 +pycryptodome==3.21.0 \ No newline at end of file diff --git a/tutorials/advanced/secrets-manager-encryption/data/cyp3a4_A.csv b/tutorials/advanced/secrets-manager-encryption/data/cyp3a4_A.csv new file mode 100644 index 0000000..39bc08e --- /dev/null +++ b/tutorials/advanced/secrets-manager-encryption/data/cyp3a4_A.csv @@ -0,0 +1,7975 @@ +id,smiles,cyp3a4 +ID_291,C=CCSc1[n]cccc1C(=O)NCc1ccc(C)cc1,1 +ID_2528,CCOC(=O)CC(NC(=O)c1occc1)c1ccc(OC)cc1,0 +ID_1620,O=C(NC(\C(=C\CCC)\CCC)c1ccc(C(F)(F)F)cc1)c1sccc1,1 +ID_1685,CCCC/C=C/C(NC(=O)c1sccc1)c1ccccc1,1 +ID_1619,COC(=O)c1ccc(C(NC(=O)c2sccc2)\C(=C\CCC)\CCC)cc1,1 +ID_2529,O=C(NC(CC(=O)OCC)c1ccc(OCC)cc1)c1sccc1,0 +ID_8759,O=C(NCc1ccccc1)c1ccoc1C,1 +ID_7249,O=C(NCc1ccccc1)c1cc(C)o[n]1,0 +ID_7761,O=C(NCc1ccc(C)cc1)c1[n][n][n](c2cc(ccc2)C)c1N,1 +ID_10517,O=C(NCc1ccccc1)c1c[n]c2SCC[n]2c1=O,0 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+ID_4998,O=C(Nc1cc(F)cc(c1)c1ccc[n]c1)N1CCc2c1cc(c(OC)c2)C(F)(F)F,1 +ID_5333,O=C(Nc1cc(c2[n]c3c([n]c2)cccc3)ccc1)c1ccc(OC)cc1,1 +ID_7653,O=C(Nc1cc(c2[n]c3c([n]c2)cccc3)ccc1)c1ccc(C)cc1,1 +ID_7531,O=C(Nc1cc(c2[n]c3c([nH]2)cccc3)ccc1C)c1sc2c(c1Cl)cccc2,1 +ID_6011,O=C(Nc1c(C)ccc(c2oc3ccc(OC)cc3[n]2)c1)c1cc(c(N2CCOCC2)cc1)N(=O)=O,1 +ID_10578,O=C(Nc1cc(c2sc3c([n]2)cccc3)ccc1Cl)c1cc2c(cc1)OCO2,1 +ID_10640,O=C(Nc1cc(c2sc3c([n]2)cccc3)ccc1)c1cc2c(cc1)OCO2,1 +ID_10641,O=C(Nc1cc(c2oc3c([n]ccc3)[n]2)ccc1)c1sc2cc(Cl)ccc2c1Cl,0 +ID_5836,O=C(Nc1cc(\C(=N/NS(=O)(=O)c2ccc(OC)cc2)\C)ccc1)c1c(Cl)cccc1,1 +ID_100,O=C(Nc1cccc(\C(=N/NS(=O)(=O)c2ccc(C)cc2)\C)c1)c1cc(Cl)ccc1,1 +ID_10643,O=C(N1CCOCC1)c1cc(NC(=O)c2ccccc2)ccc1,0 +ID_7651,O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,0 +ID_10644,O=C(Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,0 +ID_9500,NC(=O)C1(NC(=O)[C@H]2N(CC3(ON=C(c4cc(NC(=O)c5cc(cc(c5)N(=O)=O)N(=O)=O)ccc4)C3)C2)C(=O)c2ccccc2)CC1,1 +ID_1714,CCCCCC(=O)N1CC2(ON=C(c3cc(NC(=O)c4ccccc4)ccc3)C2)C[C@@H]1C(=O)N,1 +ID_5693,O=C(Nc1cc(N2CCN(C)CC2)c(OC)cc1)c1ccc(c2c(C)cc(c3[n]c(o[n]3)C)cc2)cc1,0 +ID_10678,O=C(Nc1cc(NC(=O)N2CCN(c3ccccc3)CC2)ccc1)N1CCN(c2ccccc2)CC1,1 +ID_10679,Brc1cc(c2oc(cc2)C(=O)Nc2cc(NC(=O)c3occc3)ccc2)ccc1,1 +ID_7851,Oc1ccc(C(=O)Nc2c(C)ccc(NC(=O)c3cc(N(C)C)ccc3)c2)cc1,1 +ID_10680,O=C(Nc1[n]c(NC(=O)c2ccccc2N(=O)=O)ccc1)c1ccccc1N(=O)=O,1 +ID_8323,S=C(NC(=O)c1sccc1)Nc1cc(NC(=O)c2c(C)cccc2)ccc1,1 +ID_8110,O=C(Oc1cc(NC(=O)c2cccc(c2)C)ccc1)c1cccc(c1)C,1 +ID_10681,O=C(Oc1cc(NC(=O)c2ccc[n]c2)ccc1)c1ccc[n]c1,0 +ID_5324,O=C(Nc1cc(OCc2ccccc2)c(cc1Cl)Cl)c1ccc(OC)cc1,0 +ID_9091,O=C(Nc1cc(cc(Oc2ccc[n]c2)c1)N(=O)=O)c1[n][n](C)cc1N(=O)=O,1 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+ID_8466,O=C(Nc1c(Cl)c(ccc1)Cl)c1[n]c(C)[n]([n]1)c1cc(OC(C)C)c(cc1Cl)Cl,0 +ID_2388,O=C(Nc1ccccc1)c1[n]c([n]c([n]1)NCC)NCC,0 +ID_3206,CCc1cc([n]2[n]c(c(c2)C2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(F)cc2)ccc1,1 +ID_6499,O=C(Nc1c(OC)cccc1)c1[n][n](ccc1=O)c1cc(C(F)(F)F)ccc1,1 +ID_5701,O=C(Nc1ccc(OC)cc1)c1[nH]c[n][n]1,0 +ID_7702,O=C(Nc1cc(C)ccc1C)c1[nH]c[n][n]1,1 +ID_1181,O=C(Nc1cc(C(C)C)ccc1O)c1[nH]c[n][n]1,1 +ID_8220,O=C(Nc1c(c(C)ccc1)C)c1o[n]c2c1CCCC2,0 +ID_5558,O=C(Nc1cc(c(cc1)Cl)Cl)c1sccc1OCc1ccc(OC)cc1,1 +ID_7855,O=C(Nc1ccc(C)cc1)c1sccc1SCc1cc(C(F)(F)F)ccc1,1 +ID_10649,O=C(Nc1c(c(Cl)ccc1)Cl)c1s[n][n]c1c1ccccc1,0 +ID_7654,O=C(Nc1c(c2ccccc2)cccc1)c1cc(S(=O)(=O)Nc2c(c(C)ccc2)C)c(C)cc1,1 +ID_2827,CCOc1c(cc(C(=O)Nc2c(c3ccccc3)cccc2)cc1Cl)Cl,1 +ID_10713,O=C(Nc1c(c2[n]c3c([nH]2)cccc3)cccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0 +ID_769,O=C(Nc1c(c2[n][n][n](CC(=O)NC(C)(C)C)[n]2)cccc1)c1[n]cc[n]c1,1 +ID_10580,O=C(Nc1cc(C(F)(F)F)ccc1[n]1[n]c[n]c1)c1ccc(Br)cc1,0 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+ID_2987,CCOc1cc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)[n]c2cc1,0 +ID_3204,CCc1ccc2[n]c(NC(=O)c3cc(C)o[n]3)sc2c1,0 +ID_3007,CCOc1c(Nc2scc(c3sc(NC(=O)c4ccccc4)[n]c3C)[n]2)cccc1,1 +ID_8477,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2cc(F)ccc2)[n]1)c1ccc(Cl)cc1,0 +ID_8480,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2ccc(F)cc2)[n]1)c1ccccc1,1 +ID_8478,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2ccc(Cl)cc2)[n]1)c1ccccc1,0 +ID_3006,CCOc1c(Nc2scc(c3sc(NC(=O)c4cc(Cl)ccc4)[n]c3C)[n]2)cccc1,1 +ID_8482,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2cc(F)ccc2)[n]1)c1ccccc1,1 +ID_7879,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2ccc(C)cc2)[n]1)c1ccc(N(=O)=O)cc1,1 +ID_8481,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2cc(Cl)ccc2)[n]1)c1ccccc1,1 +ID_8479,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2c(cc(Cl)cc2)Cl)[n]1)c1ccccc1,1 +ID_8483,O=C(Nc1sc(c(C)[n]1)c1csc(Nc2c(cc(Cl)cc2)Cl)[n]1)c1occc1,1 +ID_10745,O=C(Nc1[n]cc(Cc2cc(Cl)ccc2)s1)C1=NCCN1,0 +ID_10746,O=C(Nc1[n]cc(Cc2ccccc2)s1)C1Oc2c(OC1)cccc2,0 +ID_10744,O=C(Nc1[n]cc(Cc2cc(Cl)ccc2Cl)s1)c1ccc(N(=O)=O)cc1,1 +ID_7775,O=C(Nc1[n]cc(Cc2ccc(C)cc2)s1)c1sccc1,1 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+ID_5103,N#CCC[n]1c2c(c[n]c(N3CCOCC3)[n]2)[n]c(c2ccc(OC)cc2)c1=O,0 +ID_4667,O=c1[n](CCOC)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1c1cc(cc(c1)F)F,0 +ID_9299,N#CCC[n]1c2c(c[n]c(N3CCOCC3)[n]2)[n]c(c2ccccc2)c1=O,0 +ID_4702,O=c1[n](CCOC)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1c1ccccc1,0 +ID_5101,O=c1[n](C)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1c1ccc(OC)cc1,0 +ID_8964,O=c1[n](C)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1c1sccc1,0 +ID_8970,O=c1[n](C)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1CCc1ccccc1,0 +ID_4733,O=c1[n](CCOC)c2c(c[n]c(N3CCOCC3)[n]2)[n]c1CCc1ccccc1,0 +ID_9300,N#CCC[n]1c2c(c[n]c(Nc3ccccc3)[n]2)[n]c(c2ccccc2)c1=O,0 +ID_5111,N#CCC[n]1c2c(c[n]c(Nc3ccccc3)[n]2)[n]c(c2ccc(OC)cc2)c1=O,0 +ID_5110,N#CCC[n]1c2c(c[n]c(Nc3cc(ccc3)OC)[n]2)[n]c(c2ccc(OC)cc2)c1=O,1 +ID_6227,N#CCC[n]1c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c(c2ccc(F)cc2)c1=O,1 +ID_9286,N#CCC[n]1c2c(c[n]c(Nc3ccccc3)[n]2)[n]c(c2cc(cc(c2)F)F)c1=O,0 +ID_4703,O=c1[n](CCOC)c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c1c1ccccc1,0 +ID_4695,N#Cc1cc(c2c(=O)[n](CCOC)c3c(c[n]c(Nc4ccccc4)[n]3)[n]2)ccc1,1 +ID_8956,Clc1ccc(c2c(=O)[n](C)c3c(c[n]c(Nc4ccccc4)[n]3)[n]2)cc1,0 +ID_8955,O=c1[n](C)c2c(c[n]c(Nc3ccccc3)[n]2)[n]c1c1cc(cc(c1)F)F,0 +ID_4682,Fc1ccc(c2c(=O)[n](CCOC)c3c(c[n]c(Nc4cc(OC)ccc4)[n]3)[n]2)cc1,1 +ID_9289,N#CCC[n]1c2c(c[n]c(Nc3ccccc3)[n]2)[n]c(c2ccc(Cl)cc2)c1=O,0 +ID_6224,N#CCC[n]1c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c(c2cc(cc(c2)F)F)c1=O,1 +ID_6226,Fc1ccc(c2c(=O)[n](C)c3c(c[n]c(Nc4cc(OC)ccc4)[n]3)[n]2)cc1,0 +ID_4704,O=c1[n](CCOC)c2c(c[n]c(Nc3ccccc3)[n]2)[n]c1c1ccccc1,1 +ID_4687,O=c1[n](CCOC)c2c(c[n]c(Nc3ccccc3)[n]2)[n]c1c1ccc(OC)cc1,0 +ID_6228,O=c1[n](C)c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c1c1ccccc1,0 +ID_5108,O=c1[n](C)c2c(c[n]c(Nc3cc(ccc3)OC)[n]2)[n]c1c1ccc(OC)cc1,0 +ID_4676,Clc1ccc(c2c(=O)[n](CCOC)c3c(c[n]c(Nc4ccccc4)[n]3)[n]2)cc1,0 +ID_8959,Fc1ccc(c2c(=O)[n](C)c3c(c[n]c(Nc4ccccc4)[n]3)[n]2)cc1,0 +ID_6232,N#CCC[n]1c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c(c1=O)c1sccc1,1 +ID_4734,O=c1[n](CCOC)c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c1CCc1ccccc1,1 +ID_4735,O=c1[n](CCOC)c2c(c[n]c(Nc3ccccc3)[n]2)[n]c1CCc1ccccc1,1 +ID_6243,O=c1[n](C)c2c(c[n]c(Nc3cc(OC)ccc3)[n]2)[n]c1CCc1ccccc1,0 +ID_9053,O=c1[n](Cc2cc(c(Cl)cc2)Cl)c(=O)[n](c2[n]c(OCc3cc4c(cc3)OCO4)[n](c12)C)C,1 +ID_9075,N#CCC[n]1c2c(c[n]c(OCc3ccccc3)[n]2)[n]c(c2c[n](C)c3c2cccc3)c1=O,0 +ID_8957,Clc1ccc(c2c(=O)[n](C)c3c(c[n]c(OCc4ccccc4)[n]3)[n]2)cc1,0 +ID_4697,N#Cc1cc(c2c(=O)[n](CCOC)c3c(c[n]c(OCc4ccccc4)[n]3)[n]2)ccc1,1 +ID_4705,O=c1[n](CCOC)c2c(c[n]c(OCc3ccccc3)[n]2)[n]c1c1ccccc1,1 +ID_9294,N#CCC[n]1c2c(c[n]c(OCc3ccccc3)[n]2)[n]c(c2ccc(F)cc2)c1=O,1 +ID_4678,Clc1ccc(c2c(=O)[n](CCOC)c3c(c[n]c(OCc4ccccc4)[n]3)[n]2)cc1,1 +ID_4670,O=c1[n](CCOC)c2c(c[n]c(OCc3ccccc3)[n]2)[n]c1c1cc(cc(c1)F)F,1 +ID_9290,N#CCC[n]1c2c(c[n]c(OCc3ccccc3)[n]2)[n]c(c2ccc(Cl)cc2)c1=O,0 +ID_8960,Fc1ccc(c2c(=O)[n](C)c3c(c[n]c(OCc4ccccc4)[n]3)[n]2)cc1,0 +ID_8965,O=c1[n](C)c2c(c[n]c(OCc3ccccc3)[n]2)[n]c1c1sccc1,0 +ID_8971,O=c1[n](C)c2c(c[n]c(OCc3ccccc3)[n]2)[n]c1CCc1ccccc1,0 +ID_4737,O=c1[n](CCOC)c2c(c[n]c(OCc3ccccc3)[n]2)[n]c1CCc1ccccc1,1 +ID_4718,Clc1cc(Oc2[n]cc3c([n](CCOC)c(=O)c(c4c[n](C)c5c4cccc5)[n]3)[n]2)ccc1,0 +ID_4717,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1c[n](C)c2c1cccc2,1 +ID_9077,O=c1[n](c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1c[n](c2c1cccc2)C)C,0 +ID_4719,O=c1[n](CCOC)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1c[n](C)c2c1cccc2,1 +ID_9295,N#CCC[n]1c2c(c[n]c(Oc3cc(Cl)ccc3)[n]2)[n]c(c2ccc(F)cc2)c1=O,0 +ID_4690,O=c1[n](CCOC)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1ccc(OC)cc1,1 +ID_4689,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1ccc(OC)cc1,1 +ID_4706,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1ccccc1,1 +ID_9298,O=c1[n](CCC#N)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1cc(C#N)ccc1,0 +ID_5799,N#CCC[n]1c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c(c2ccc(OC)cc2)c1=O,1 +ID_4698,N#Cc1cc(c2c(=O)[n](CCOC)c3c(c[n]c(Oc4ccc(OC)cc4)[n]3)[n]2)ccc1,1 +ID_5787,O=c1[n](C)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1cc(cc(c1)F)F,1 +ID_5804,N#CCC[n]1c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c(c2ccccc2)c1=O,1 +ID_5793,Fc1ccc(c2c(=O)[n](C)c3c(c[n]c(Oc4ccc(OC)cc4)[n]3)[n]2)cc1,1 +ID_4699,N#Cc1cc(c2c(=O)[n](CCOC)c3c(c[n]c(Oc4cc(Cl)ccc4)[n]3)[n]2)ccc1,1 +ID_4671,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1cc(cc(c1)F)F,1 +ID_9301,N#CCC[n]1c2c(c[n]c(Oc3cc(Cl)ccc3)[n]2)[n]c(c2ccccc2)c1=O,0 +ID_9291,N#CCC[n]1c2c(c[n]c(Oc3cc(ccc3)Cl)[n]2)[n]c(c2ccc(Cl)cc2)c1=O,0 +ID_9297,Clc1cc(Oc2[n]cc3c([n](CCC#N)c(=O)c(c4cc(C#N)ccc4)[n]3)[n]2)ccc1,0 +ID_5795,N#CCC[n]1c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c(c2ccc(F)cc2)c1=O,1 +ID_4700,N#Cc1cc(c2c(=O)[n](CCOC)c3c(c[n]c(Oc4ccccc4)[n]3)[n]2)ccc1,1 +ID_5801,O=c1[n](CCC#N)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1cc(C#N)ccc1,1 +ID_4679,Clc1ccc(c2c(=O)[n](CCOC)c3c(c[n]c(Oc4ccc(OC)cc4)[n]3)[n]2)cc1,1 +ID_9296,N#CCC[n]1c2c(c[n]c(Oc3ccccc3)[n]2)[n]c(c2ccc(F)cc2)c1=O,0 +ID_5120,N#CCC[n]1c2c(c[n]c(Oc3cc(Cl)ccc3)[n]2)[n]c(c2ccc(OC)cc2)c1=O,0 +ID_9302,N#CCC[n]1c2c(c[n]c(Oc3ccccc3)[n]2)[n]c(c2ccccc2)c1=O,0 +ID_9303,N#CCC[n]1c2c(c[n]c(Oc3ccccc3)[n]2)[n]c(c1=O)c1sccc1,0 +ID_4712,Clc1cc(Oc2[n]cc3c([n](CCOC)c(=O)c(c4sccc4)[n]3)[n]2)ccc1,0 +ID_4711,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1sccc1,1 +ID_8966,O=c1[n](C)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1sccc1,0 +ID_4713,O=c1[n](CCOC)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1c1sccc1,1 +ID_5808,O=c1[n](C)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1c1sccc1,1 +ID_5809,N#CCC[n]1c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c(c1=O)c1sccc1,1 +ID_4740,O=c1[n](CCOC)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1CCc1ccccc1,1 +ID_9305,N#CCC[n]1c2c(c[n]c(Oc3ccccc3)[n]2)[n]c(c1=O)CCc1ccccc1,1 +ID_9304,N#CCC[n]1c2c(c[n]c(Oc3cc(Cl)ccc3)[n]2)[n]c(c1=O)CCc1ccccc1,1 +ID_4738,O=c1[n](CCOC)c2c(c[n]c(Oc3ccc(OC)cc3)[n]2)[n]c1CCc1ccccc1,1 +ID_8972,O=c1[n](C)c2c(c[n]c(Oc3ccccc3)[n]2)[n]c1CCc1ccccc1,0 +ID_4720,O=c1[n](CCOC)c2[n]c[n]cc2[n]c1c1c[n](C)c2c1cccc2,1 +ID_6564,N#CCC[n]1c2c(c[n]c(OC)[n]2)[n]c(c2c[n](C)c3c2cccc3)c1=O,1 +ID_6563,O=c1[n](c2c(c[n]c(OC)[n]2)[n]c1c1c[n](c2c1cccc2)C)C,1 +ID_3631,N#CCC[n]1c2c(c[n]c(N(C)C)[n]2)[n]c(c2ccc(F)cc2)c1=O,0 +ID_2400,CCNc1[n]cc2c([n](C)c(=O)c(c3ccc(Cl)cc3)[n]2)[n]1,0 +ID_4665,O=c1[n](CCOC)c2c(c[n]c(N(C)C)[n]2)[n]c1c1cc(cc(c1)F)F,0 +ID_4673,Clc1ccc(c2[n]c3c[n]c(N(C)C)[n]c3[n](CCOC)c2=O)cc1,0 +ID_3618,O=c1[n](C)c2c(c[n]c(N(C)C)[n]2)[n]c1c1cc(cc(c1)F)F,0 +ID_8961,Clc1cc(c2[n]c3c[n]c[n]c3[n](C)c2=O)ccc1,0 +ID_4677,Clc1ccc(c2c(=O)[n](CCOC)c3c(c[n]c(OC)[n]3)[n]2)cc1,1 +ID_3623,Clc1ccc(c2[n]c3c[n]c(N(C)C)[n]c3[n](C)c2=O)cc1,0 +ID_6535,O=c1[n](C)c2c(c[n]c(OC)[n]2)[n]c1c1cc(cc(c1)F)F,0 +ID_2409,CCNc1[n]cc2c([n](CCOC)c(=O)c(c3ccc(F)cc3)[n]2)[n]1,0 +ID_3625,N#CCC[n]1c2c(c[n]c(N(C)C)[n]2)[n]c(c2ccc(Cl)cc2)c1=O,0 +ID_2408,N#CCC[n]1c2c(c[n]c(NCC)[n]2)[n]c(c2ccc(F)cc2)c1=O,0 +ID_4691,N#Cc1cc(c2[n]c3c[n]c(N(C)C)[n]c3[n](CCOC)c2=O)ccc1,0 +ID_3635,O=c1[n](CCC#N)c2c(c[n]c(N(C)C)[n]2)[n]c1c1cc(C#N)ccc1,0 +ID_6546,N#CCC[n]1c2c(c[n]c(OC)[n]2)[n]c(c2ccc(F)cc2)c1=O,1 +ID_3634,N#Cc1cc(c2[n]c3c[n]c(N(C)C)[n]c3[n](C)c2=O)ccc1,0 +ID_6539,Clc1ccc(c2c(=O)[n](C)c3c(c[n]c(OC)[n]3)[n]2)cc1,1 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+ID_3639,N#CCC[n]1c2c(c[n]c(N(C)C)[n]2)[n]c(c2ccccc2)c1=O,0 +ID_8967,O=c1[n](C)c2[n]c[n]cc2[n]c1c1sccc1,1 +ID_4708,O=c1[n](CCOC)c2c(c[n]c(N(C)C)[n]2)[n]c1c1sccc1,1 +ID_6558,O=c1[n](C)c2c(c[n]c(OC)[n]2)[n]c1c1sccc1,1 +ID_4710,O=c1[n](CCOC)c2c(c[n]c(OC)[n]2)[n]c1c1sccc1,1 +ID_4714,O=c1[n](CCOC)c2[n]c[n]cc2[n]c1c1sccc1,1 +ID_3644,N#CCC[n]1c2c(c[n]c(N(C)C)[n]2)[n]c(c2sccc2)c1=O,0 +ID_2425,N#CCC[n]1c2c(c[n]c(NCC)[n]2)[n]c(c1=O)c1sccc1,1 +ID_9674,NCC[n]1c2[n]c[n]cc2[n]c(c1=O)CCc1ccccc1,1 +ID_6573,O=c1[n](C)c2c(c[n]c(OC)[n]2)[n]c1CCc1ccccc1,0 +ID_6574,N#CCC[n]1c2c(c[n]c(OC)[n]2)[n]c(c1=O)CCc1ccccc1,1 +ID_4741,O=c1[n](CCOC)c2[n]c[n]cc2[n]c1CCc1ccccc1,1 +ID_2443,N#CCC[n]1c2c(c[n]c(NCC)[n]2)[n]c(c1=O)CCc1ccccc1,1 +ID_4730,O=c1[n](CCOC)c2c(c[n]c(N(C)C)[n]2)[n]c1CCc1ccccc1,1 +ID_4736,O=c1[n](CCOC)c2c(c[n]c(OC)[n]2)[n]c1CCc1ccccc1,1 +ID_9001,O=c1[n](C)c2[n][n]c[n]2c2sc3c(c12)CCC3,0 +ID_9015,Clc1cc([n]2c(=O)c3c4CC(OCc4sc3[n](C)c2=O)(C)C)ccc1,0 +ID_332,C=CC[n]1c(O)c(C(=NC2CC2)CC)c(=O)[nH]c1=O,0 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+ID_685,O=C(C)c1c(c2ccccc2)[n]c(C)[n]c1N=CN(C)C,0 +ID_3513,CN(c1cc(c2c(CN(C)C)cccc2)[n]c[n]1)C,0 +ID_4006,CNc1cc(c2c(CN(C)C)cccc2)[n]c[n]1,0 +ID_480,O=C(C)NCCNc1cc(c2c(C(F)(F)F)cccc2)[n]c[n]1,0 +ID_482,O=C(C)NCCNc1cc(c2c(CN(C)C)cccc2)[n]c[n]1,0 +ID_8594,O=C(O)c1c(C)[n][n](c2ccccc2)c1c1ccccc1,0 +ID_2361,CCNC(=O)c1ccc([n]2[n]c(C)cc2c2ccccc2)cc1,0 +ID_4629,O=C(NCCOC)c1cc(o[n]1)c1cc(c(cc1)OC)OC,0 +ID_4630,O=C(NCCOC)c1cc(o[n]1)c1cc(OC)ccc1,0 +ID_5057,O=C(C)NCc1cc([n]o1)c1ccc(OC)cc1,0 +ID_2842,N#Cc1c([n]oc1N)c1cc(c(OCC)c(c1)OCC)OCC,1 +ID_8766,OC(=O)CNC(=O)c1c([n]oc1C)c1c(Cl)cccc1,0 +ID_1670,N#Cc1c(c2ccc(C(C)CC)cc2)c(C)sc1NC(=O)CCC,0 +ID_3957,O=C(NC)c1sc(SC)cc1c1ccc(Cl)cc1,0 +ID_3012,CCOc1[n]c(N2CCCCC2)[n]c([n]2cc([n][n]2)c2ccccc2)[n]1,1 +ID_893,O[C@@H]1[C@H]([n]2cc([n][n]2)c2ccc(CON=C(C)C)cc2)COC1,0 +ID_2558,CCOC(=O)CNc1[n]2cc(Cl)ccc2[n]c1c1ccccc1,0 +ID_1893,N#Cc1ccc(c2[n]c3ccc(SCCCC)c[n]3c2)cc1,0 +ID_2807,CCOCC(=O)Nc1cc(c2[n]c3[n]ccc[n]3c2)ccc1C,0 +ID_4578,O=C(Nc1ccc(c2[n]c3[n]ccc[n]3c2)cc1)COC,0 +ID_1660,CCCC(=O)Nc1cc(c2[n]c3[n]ccc[n]3c2)ccc1OC,0 +ID_4635,O=C(NCCOC)c1sc2[n]c(c[n]2c1C)c1ccccc1,0 +ID_5067,O=C(NC(C)C)c1sc2[n]c(c[n]2c1C)c1ccc(OC)cc1,0 +ID_12053,Clc1ccc(c2c[n][nH]c2c2c(cc(O)cc2)O)cc1,1 +ID_12147,c1ccc(c2oc([n]c2)c2ccc(c3oc(c4ccccc4)c[n]3)cc2)cc1,0 +ID_9212,Fc1ccc(c2oc([n]c2)c2sccc2)cc1,0 +ID_9961,Nc1[n]c(c2c([n]1)[n]c(c(c1ccccc1)[n]2)N)N,0 +ID_9945,Fc1ccc(c2c(N)[n]c(Br)c3c2cccc3)cc1,1 +ID_9943,Brc1[n]c(N)c(c2ccc(F)cc2)c2cccc(c12)F,1 +ID_9942,Fc1c2c(ccc1)c(c1ccc(Cl)cc1)c(N)[n]c2Br,1 +ID_9997,Nc1[n]cc([n]1CC1OCCC1)c1ccccc1,1 +ID_4040,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NC)cc1,1 +ID_4041,Cc1ccccc1c1c[n]c[n]c1NC,1 +ID_497,O=C(C)NCCNc1[n]c[n]cc1c1ccc(N(C)C)cc1,1 +ID_4042,CNc1[n]c[n]cc1c1c(C(F)(F)F)cccc1,1 +ID_4661,COc1c(c2c[n]c[n]c2NCCOC)cccc1,1 +ID_499,O=C(C)NCCNc1[n]c[n]cc1c1c(C(F)(F)F)cccc1,1 +ID_498,O=C(C)NCCNc1[n]c[n]cc1c1c(C)cccc1,1 +ID_9389,N#Cc1cc(c2c[n]c[n]c2[n]2cc[n]c2)ccc1,1 +ID_6304,COc1ccccc1c1c[n]c[n]c1[n]1cc[n]c1,1 +ID_9179,FC(c1ccccc1c1c[n]c[n]c1[n]1cc[n]c1)(F)F,1 +ID_3574,CN(c1ccc(c2c[n]c[n]c2[n]2cc[n]c2)cc1)C,1 +ID_6653,CS(=O)(=O)Nc1cc(c2c[n]c[n]c2[n]2cc[n]c2)ccc1,1 +ID_6048,COc1cc(c2c[n]c[n]c2[n]2cc[n]c2)ccc1,1 +ID_8279,Cc1ccccc1c1c[n]c[n]c1N1CCN(C)CC1,1 +ID_3880,Clc1ccccc1c1c[n]c[n]c1N1CCN(C)CC1,1 +ID_3879,O=C(N(C)C)c1ccc(c2c[n]c[n]c2N2CCN(C)CC2)cc1,1 +ID_8280,Cc1ccccc1c1c[n]c[n]c1N1CCNCC1,1 +ID_3405,O=C(N(C)C)c1ccc(c2c[n]c[n]c2N2CCNCC2)cc1,0 +ID_3522,CN(Cc1ccccc1c1c[n]c[n]c1NC1CC1)C,1 +ID_6050,COc1cc(c2c[n]c[n]c2NC2CCNCC2)ccc1,0 +ID_3406,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NC2CCNCC2)cc1,0 +ID_8281,Cc1ccccc1c1c[n]c[n]c1NC1CCNCC1,1 +ID_3407,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NCCN2CCOCC2)cc1,1 +ID_3576,CN(c1ccc(c2c[n]c[n]c2NCCN2CCOCC2)cc1)C,1 +ID_9180,FC(c1ccccc1c1c[n]c[n]c1NCCN1CCOCC1)(F)F,1 +ID_8282,Cc1ccccc1c1c[n]c[n]c1NCCN1CCOCC1,1 +ID_6307,COc1c(c2c[n]c[n]c2NCCN2CCOCC2)cccc1,1 +ID_8914,Clc1ccccc1c1c[n]c[n]c1NCCN1CCOCC1,1 +ID_5928,COc1cc2c(CCNc3[n]c[n]cc3c3cc(NS(=O)(=O)C)ccc3)c[nH]c2cc1,1 +ID_5924,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NCCc2c[nH]c3ccc(OC)cc23)cc1,1 +ID_5932,Clc1ccccc1c1c[n]c[n]c1NCCc1c[nH]c2ccc(OC)cc12,1 +ID_5930,Cc1ccccc1c1c[n]c[n]c1NCCc1c[nH]c2ccc(OC)cc12,1 +ID_5933,COc1c(c2c[n]c[n]c2NCCc2c[nH]c3ccc(cc23)OC)cccc1,1 +ID_5925,COc1cc2c(CCNc3[n]c[n]cc3c3ccc(N(C)C)cc3)c[nH]c2cc1,1 +ID_8283,Cc1ccccc1c1c[n]c[n]c1NCCc1[nH]c[n]c1,1 +ID_9390,N#Cc1cc(c2c[n]c[n]c2NCCc2[nH]c[n]c2)ccc1,1 +ID_3408,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NCCc2[nH]c[n]c2)cc1,1 +ID_6052,COc1cc(c2c[n]c[n]c2NCCc2[nH]c[n]c2)ccc1,1 +ID_9181,FC(c1ccccc1c1c[n]c[n]c1NCCc1[nH]c[n]c1)(F)F,1 +ID_8915,Clc1ccccc1c1c[n]c[n]c1NCCc1[nH]c[n]c1,1 +ID_6309,COc1c(c2c[n]c[n]c2NCCc2[nH]c[n]c2)cccc1,1 +ID_3410,O=C(N(C)C)c1ccc(c2c(NCc3ccc[n]c3)[n]c[n]c2)cc1,1 +ID_6057,COc1cc(c2c(NCc3ccc[n]c3)[n]c[n]c2)ccc1,1 +ID_8285,Cc1c(c2c(NCc3ccc[n]c3)[n]c[n]c2)cccc1,1 +ID_9392,N#Cc1cc(c2c(NCc3c[n]ccc3)[n]c[n]c2)ccc1,1 +ID_3524,CN(Cc1ccccc1c1c(NCc2ccc[n]c2)[n]c[n]c1)C,1 +ID_9183,FC(c1ccccc1c1c(NCc2ccc[n]c2)[n]c[n]c1)(F)F,1 +ID_6655,CS(=O)(=O)Nc1cc(c2c(NCc3ccc[n]c3)[n]c[n]c2)ccc1,1 +ID_6312,COc1ccccc1c1c(NCc2ccc[n]c2)[n]c[n]c1,1 +ID_3578,CN(c1ccc(c2c(NCc3ccc[n]c3)[n]c[n]c2)cc1)C,1 +ID_6305,CN(Cc1occc1)c1[n]c[n]cc1c1c(OC)cccc1,1 +ID_3720,N#Cc1cc(c2c[n]c[n]c2N(C)Cc2occc2)ccc1,1 +ID_8278,Cc1ccccc1c1c[n]c[n]c1N(C)Cc1occc1,1 +ID_3575,CN(Cc1occc1)c1[n]c[n]cc1c1ccc(N(C)C)cc1,1 +ID_3721,CN(Cc1occc1)c1[n]c[n]cc1c1cc(NS(=O)(=O)C)ccc1,1 +ID_6049,CN(Cc1occc1)c1[n]c[n]cc1c1cc(OC)ccc1,1 +ID_3723,Clc1ccccc1c1c[n]c[n]c1N(C)Cc1occc1,1 +ID_3722,CN(Cc1occc1)c1[n]c[n]cc1c1c(C(F)(F)F)cccc1,1 +ID_8286,Cc1ccccc1c1c[n]c[n]c1NCc1sccc1,1 +ID_8916,Clc1ccccc1c1c[n]c[n]c1NCc1sccc1,1 +ID_6313,COc1c(c2c[n]c[n]c2NCc2sccc2)cccc1,1 +ID_9184,FC(c1ccccc1c1c[n]c[n]c1NCc1sccc1)(F)F,1 +ID_3411,O=C(N(C)C)c1ccc(c2c[n]c[n]c2NCc2sccc2)cc1,1 +ID_6058,COc1cc(c2c[n]c[n]c2NCc2sccc2)ccc1,1 +ID_3579,CN(c1ccc(c2c[n]c[n]c2NCc2sccc2)cc1)C,1 +ID_6656,CS(=O)(=O)Nc1cc(c2c[n]c[n]c2NCc2sccc2)ccc1,1 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+ID_6419,COc1c(CNc2[n]c([n]cc2)c2c([n]oc2C)C)cccc1,1 +ID_9429,N#Cc1[n]c(oc1NCc1ccccc1)c1sccc1,1 +ID_9378,N#Cc1ccc(CNc2[n]cc[n]c2)cc1,0 +ID_8155,Cc1cc(CNc2[n]c([n]c3c2cccc3)c2cc3c(cc2)OCO3)ccc1,1 +ID_5514,COc1cc(c(CNc2[n]c([n]c3c2cccc3)c2cc3c(cc2)OCO3)cc1)OC,1 +ID_6435,COc1c(CNc2[n]c([n]c3c2cccc3)c2cc(NS(=O)(=O)C)ccc2)cccc1,1 +ID_6075,COc1c(CNc2[n]c([n]c3c2cccc3)c2cc(OC)ccc2)cccc1,1 +ID_5515,N#Cc1cc(c2[n]c(NCc3c(cc(OC)cc3)OC)c3c([n]2)cccc3)ccc1,1 +ID_8154,O=C(N(C)C)c1ccc(c2[n]c(NCc3cc(C)ccc3)c3c([n]2)cccc3)cc1,0 +ID_8156,Cc1cc(CNc2[n]c([n]c3c2cccc3)c2cc(NS(=O)(=O)C)ccc2)ccc1,1 +ID_6074,COc1cc(c2[n]c(NCc3ccccc3)c3c([n]2)cccc3)ccc1,1 +ID_3530,CN(Cc1c(c2[n]c(NCc3ccccc3)c3c([n]2)cccc3)cccc1)C,1 +ID_6664,CS(=O)(=O)Nc1cc(c2[n]c(NCc3ccccc3)c3c([n]2)cccc3)ccc1,1 +ID_6434,N#Cc1cc(c2[n]c(NCc3c(OC)cccc3)c3c([n]2)cccc3)ccc1,1 +ID_8157,Cc1cc(CNc2[n]c([n]c3c2cccc3)c2c(CN(C)C)cccc2)ccc1,1 +ID_3696,CN(Cc1ccccc1)c1[n]c([n]c2c1cccc2)c1ccc(N(=O)=O)cc1,1 +ID_5516,CS(=O)(=O)Nc1cc(c2[n]c(NCc3c(cc(OC)cc3)OC)c3c([n]2)cccc3)ccc1,1 +ID_3417,O=C(N(C)C)c1ccc(c2[n]c(NCc3ccccc3)c3c([n]2)cccc3)cc1,1 +ID_6431,O=C(N(C)C)c1ccc(c2[n]c(NCc3c(OC)cccc3)c3c([n]2)cccc3)cc1,1 +ID_6436,COc1c(CNc2[n]c([n]c3c2cccc3)c2c(CN(C)C)cccc2)cccc1,1 +ID_5518,COc1cc(c(CNc2[n]c([n]c3c2cccc3)c2ccccc2OC)cc1)OC,1 +ID_6073,COc1c(CNc2[n]c([n]c3c2cccc3)c2cccc(c2)OC)ccc(c1)OC,1 +ID_5517,COc1cc(OC)ccc1CNc1[n]c([n]c2c1cccc2)c1c(CN(C)C)cccc1,1 +ID_6321,COc1c(c2[n]c(NCc3ccccc3)c3c([n]2)cccc3)cccc1,1 +ID_6437,COc1c(CNc2[n]c([n]c3c2cccc3)c2ccccc2OC)cccc1,1 +ID_6432,COc1c(CNc2[n]c([n]c3c2cccc3)c2ccc(N(C)C)cc2)cccc1,1 +ID_8158,Cc1cc(CNc2[n]c([n]c3c2cccc3)c2c[n]ccc2)ccc1,1 +ID_12194,N(Cc1ccccc1)c1[n]c([n]c2c1cccc2)c1c[n]ccc1,1 +ID_5519,COc1cc(c(CNc2[n]c([n]c3c2cccc3)c2c[n]ccc2)cc1)OC,1 +ID_5520,COc1cc(c(CNc2[n]c([n]c3c2cccc3)c2ccoc2)cc1)OC,1 +ID_12195,N(Cc1ccccc1)c1[n]c([n]c2c1cccc2)c1ccoc1,1 +ID_6438,COc1c(CNc2[n]c([n]c3c2cccc3)c2ccoc2)cccc1,1 +ID_8159,Cc1cc(CNc2[n]c([n]c3c2cccc3)c2ccoc2)ccc1,1 +ID_6430,COc1c(CNc2[n]c([n]c3c2cccc3)c2c([n]oc2C)C)cccc1,1 +ID_5513,Cc1[n]oc(c1c1[n]c(NCc2c(cc(OC)cc2)OC)c2c([n]1)cccc2)C,1 +ID_8681,Cc1[n]oc(c1c1[n]c(NCc2ccccc2)c2c([n]1)cccc2)C,1 +ID_5521,COc1c(cc(CNc2[n]c3c([n]2Cc2ccccc2)cccc3)cc1)OC,1 +ID_8946,C[n]1c(c[n]c1NCc1ccccc1)c1cc2c(cc1)OCO2,1 +ID_8943,C[n]1c(c[n]c1NCc1ccc(F)cc1)c1ccc(F)cc1,0 +ID_8944,C[n]1c(c[n]c1NCc1cc(ccc1)F)c1ccc(F)cc1,1 +ID_7391,Cc1cc(N2CCCCC2)[n]c(NCc2ccccc2)[n]1,0 +ID_9968,Fc1cc(Nc2c(c(N)[n]c(NCc3ccccc3)[n]2)N(=O)=O)ccc1,0 +ID_7452,Cc1cc(Oc2ccccc2)[n]c(NCc2ccccc2)[n]1,0 +ID_7443,Cc1cc(OC(C)C)[n]c(NCc2ccccc2)[n]1,0 +ID_1758,CCCCCCCCCCCCCCCC[N+](CCN(Cc1ccc(OC)cc1)c1[n]ccc[n]1)(C)C,0 +ID_3061,OC[C@H](CC)Nc1[n]c(NCc2ccccc2)c2[n]c[n](C(C)C)c2[n]1,1 +ID_8160,Cc1cc(CNc2[n]c[n]c3[nH][n]cc23)ccc1,0 +ID_3949,O=C(NC)[C@@H]1O[C@@H]([n]2c[n]c3c(NCc4ccc(I)cc4)[n]c(Cl)[n]c23)[C@@H]([C@@H]1O)O,1 +ID_8163,Cc1cc(CNc2[n]c[n]c3c2cc(c2cc4c(cc2)OCO4)cc3)ccc1,1 +ID_12196,N(Cc1ccccc1)c1[n]c[n]c2c1cc(c1cc3c(cc1)OCO3)cc2,1 +ID_5525,COc1cc(c(CNc2[n]c[n]c3c2cc(c2cc4c(cc2)OCO4)cc3)cc1)OC,1 +ID_6442,COc1c(CNc2[n]c[n]c3c2cc(c2cc4c(cc2)OCO4)cc3)cccc1,1 +ID_8165,Cc1cc(CNc2[n]c[n]c3ccc(cc23)c2cc(NS(=O)(=O)C)ccc2)ccc1,1 +ID_5523,O=C(N(C)C)c1ccc(c2cc3c([n]c[n]c3NCc3c(cc(OC)cc3)OC)cc2)cc1,1 +ID_6447,COc1c(CNc2[n]c[n]c3ccc(cc23)c2ccccc2OC)cccc1,1 +ID_8162,O=C(N(C)C)c1ccc(c2cc3c([n]c[n]c3NCc3cc(C)ccc3)cc2)cc1,1 +ID_6043,COc1c(CNc2[n]c[n]c3ccc(cc23)c2cc(OC)ccc2)cccc1,1 +ID_6444,COc1c(CNc2[n]c[n]c3ccc(cc23)c2cc(NS(=O)(=O)C)ccc2)cccc1,1 +ID_6441,COc1c(CNc2[n]c[n]c3ccc(cc23)c2ccc(N(C)C)cc2)cccc1,1 +ID_8164,N#Cc1cc(c2cc3c([n]c[n]c3NCc3cc(C)ccc3)cc2)ccc1,0 +ID_8167,Cc1cc(CNc2[n]c[n]c3ccc(cc23)c2c(CN(C)C)cccc2)ccc1,1 +ID_6446,COc1c(CNc2[n]c[n]c3ccc(cc23)c2c(CN(C)C)cccc2)cccc1,1 +ID_5526,N#Cc1cccc(c1)c1cc2c([n]c[n]c2NCc2c(cc(OC)cc2)OC)cc1,1 +ID_5529,COc1cc(OC)ccc1CNc1[n]c[n]c2ccc(cc12)c1c(CN(C)C)cccc1,1 +ID_5528,N#Cc1c(c2cc3c([n]c[n]c3NCc3c(cc(OC)cc3)OC)cc2)cccc1,1 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+ID_504,CC(=O)NCC[n]1c(=O)c2c([n]c1SCC(=O)NCc1occc1)cccc2,1 +ID_1944,CCCC[n]1c(=O)c2c([n]c1SCC(=O)Nc1scc[n]1)cccc2,1 +ID_6097,NC(=O)c1c2c(sc1NC(=O)CSc1[n]c3c(c(=O)[n]1c1cc(OC)ccc1)cccc3)CCC2,0 +ID_10262,O=C(c1occc1)CSc1[n]c2c(c(=O)[n]1c1ccc(Cl)cc1)cccc2,1 +ID_5644,O=c1[n](CCC(=O)N2CCCCC2)c(SCC(=O)Nc2ccc(OC)cc2)[n]c2c1cccc2,1 +ID_10263,O=c1[n](c(SCC(=O)NCc2occc2)[n]c2c1cccc2)CCCC(=O)N1CCCC1,1 +ID_10264,O=C(NCc1ccccc1)CSc1[n]c2c(c(=O)[n]1CCCN1CCCCC1)cccc2,1 +ID_2156,CCN(c1cc(C)ccc1)C(=O)CSc1[n]c2cc(C(=O)OC)ccc2c(=O)[n]1Cc1occc1,0 +ID_10265,Clc1c(CNC(=O)CSc2[n]c3c(c(=O)[n]2NC(=O)Cc2ccccc2)cccc3)cccc1,1 +ID_10266,Clc1ccc(C(=O)CSc2[n]c3c(c(=O)[n]2NC(=O)c2ccccc2)cccc3)cc1,1 +ID_8208,O=C(Nc1cc(C)ccc1)CSc1[n]c2c(c3[n]c([n][n]13)CCc1c([n][nH]c1C)C)cccc2,1 +ID_5739,O=C(Nc1cc(OC)ccc1OC)CSc1[n]c2c(cc1Cc1ccccc1)cccc2,1 +ID_6492,O=C(Nc1c(OC)cccc1)CSc1[n]c2c(cc1Cc1ccccc1)cccc2,1 +ID_6212,O=C(Nc1cc(OC)ccc1)CSc1[n]c2c(cc1Cc1ccccc1)cccc2,1 +ID_5645,O=C(Nc1ccc(OC)cc1)CSc1[n]c2c(cc1Cc1ccccc1)cccc2,1 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+ID_2105,CCCc1[n]c(SCC(=O)Nc2sc3c([n]2)CCCC3)c2c([n]1)cccc2,1 +ID_8210,O=C(Nc1c(c(C)ccc1)C)CSc1[n]c[n]c2[n]c[nH]c12,0 +ID_9975,O=C(c1ccc(Br)cc1)CSc1[n]c(N)[n]c2[n]c[nH]c12,1 +ID_10278,O=C(c1ccccc1)CSc1[n]c[n]c2[n]c[nH]c12,0 +ID_2066,CCCSc1[n]c(c2c3CC(OCc3sc2[n]1)(C)C)SCC(=O)NCc1ccccc1,1 +ID_4425,COC(=O)c1c(c2ccccc2)csc1NC(=O)CSc1[n]c[n]c2sc(c(c12)C)C,1 +ID_2106,O=C(Nc1sc(CC)[n][n]1)CSc1[n]c(CCC)[n]c2sc(c(c12)C)C,1 +ID_3300,CC[n]1c(c2oc3c(cccc3OC)c2)[n][n]c1SCC(=O)NC1CCCCC1,1 +ID_9056,O=C(N1CCCC1)CSc1[n](C)c(c2ccc(S(=O)(=O)N3CCCC3)cc2)[n][n]1,0 +ID_9059,O=C(NCc1ccc2c(c1)OCO2)CSc1[n](C)c(c2c(O)cc3c(c2)cccc3)[n][n]1,1 +ID_9058,Fc1c(C(=O)Nc2cc(c3[n](C)c(SCC(=O)NC4CC4)[n][n]3)ccc2)cccc1,1 +ID_10280,O=C(NCc1ccccc1)CSc1[n](C2CCCCCC2)c(c2cc(S(=O)(=O)N3CCOCC3)ccc2)[n][n]1,1 +ID_3294,CC[n]1c(c2ccccc2)[n][n]c1SCC(=O)N\N=C\C=C/c1c(N(=O)=O)cccc1,1 +ID_10256,O=C(N1CCCc2c1cccc2)CSc1[nH]c(c2c(O)cccc2)[n][n]1,1 +ID_10030,O=C(N1CCOCC1)CSc1[n](N)c(c2c(Cl)cccc2)[n][n]1,0 +ID_3327,CC[n]1c2c(c3cc(NC(=O)CSc4[n](N)c(c5cc(c(cc5)OC)OC)[n][n]4)ccc13)cccc2,1 +ID_3303,CC[n]1c(c2ccc(N)cc2)[n][n]c1SCC(=O)Nc1c(C(=O)OC)cccc1,1 +ID_5378,O=C(Nc1cc(C)ccc1OC)CSc1[n](N)c(c2ccc(c(c2)OC)OC)[n][n]1,1 +ID_2792,N#Cc1c(C)c(sc1NC(=O)CSc1[nH]c(c2c(cc(Cl)cc2)Cl)[n][n]1)C(=O)OCC,1 +ID_9061,O=C(c1cc2Cc3ccccc3c2cc1)CSc1[n](C)c(c2ccccc2)[n][n]1,1 +ID_541,CC(=O)Nc1ccc(c2[n](C)c(SCC(=O)c3cc4Cc5ccccc5c4cc3)[n][n]2)cc1,1 +ID_7243,O=C(c1cc([n](CC2OCCC2)c1C)C)CSc1[n](C)c(c2ccc(Cl)cc2)[n][n]1,1 +ID_8346,O=C(Nc1c(C)cccc1)CSc1[n](c2ccccc2)c(c2ccccc2)[n][n]1,1 +ID_10281,O=C(CSc1[n](c2ccccc2)c(c2ccccc2)[n][n]1)c1sccc1,1 +ID_10279,O=C(NC1CCS(=O)(=O)C1)CSc1[n](C2CCCCC2)c(c2c(cc(Cl)cc2)Cl)[n][n]1,1 +ID_1512,CCC(=O)Nc1c(OC)cc(C(=O)CSc2[n](CC3OCCC3)c(c3ccc(O)cc3)[n][n]2)cc1,1 +ID_551,CC(=O)Nc1ccc(NC(=O)CSc2[n](Cc3cc4c(cc3)OCO4)c(c3ccccc3)[n][n]2)cc1,1 +ID_8124,O=C(Nc1c(C)cccc1C)CSc1[n](Cc2cc3c(cc2)OCO3)c(c2ccccc2)[n][n]1,1 +ID_7411,O=C(Nc1cc(C)o[n]1)CSc1[n](Cc2occc2)c(c2ccccc2)[n][n]1,1 +ID_4858,O=C(Nc1ccc2c(c1)OCCO2)CSc1oc(c2cc(c(OC)c(c2)OC)OC)[n][n]1,1 +ID_7244,O=C(c1cc([n](CC2Oc3c(OC2)cccc3)c1C)C)CSc1oc(c2ccccc2)[n][n]1,1 +ID_10282,O=C(Nc1cc2c(cc1)OCO2)CSc1[n](Cc2occc2)c(c2[n]cccc2)[n][n]1,1 +ID_1192,O=C(N1CCN(c2ccccc2)CC1)CSc1[n](c2c(C(C)C)cccc2)c(c2c[n]ccc2)[n][n]1,1 +ID_10283,O=C(Oc1ccccc1)CSc1oc(c2c[n]ccc2)[n][n]1,0 +ID_3305,N#Cc1c2CCC(Cc2sc1NC(=O)CSc1[n](CC)c(c2occc2)[n][n]1)C(C)(C)C,0 +ID_3306,CC[n]1c(c2occc2)[n][n]c1SCC(=O)Nc1sc2CC(C)CCc2c1C(=O)N,1 +ID_8211,O=C(Nc1c(c(C)ccc1)C)CSc1[n]c(c([n][n]1)c1occc1)c1occc1,1 +ID_10284,O=C(NCc1occc1)CSc1[n](c2ccccc2)c(c2occc2)[n][n]1,1 +ID_7279,O=C(Nc1c(cc(C)cc1C)C)C(C)Sc1[n](c2ccccc2)c(c2occc2)[n][n]1,1 +ID_552,CC(=O)Nc1ccc(NC(=O)CSc2[n](Cc3occc3)c(c3occc3)[n][n]2)cc1,0 +ID_10257,O=C(N1CCCc2c1cccc2)CSc1[nH]c(c2sccc2)[n][n]1,1 +ID_3296,CC[n]1c(c2sccc2)[n][n]c1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,1 +ID_3298,CC[n]1c(c2sccc2)[n][n]c1SCC(=O)NC(=O)NCc1occc1,1 +ID_3301,CC[n]1c(c2sccc2)[n][n]c1SCC(=O)NC1CCCc2c1cccc2,1 +ID_3310,CC[n]1c(c2sccc2)[n][n]c1SCC(=O)c1ccc2c(c1)cccc2,1 +ID_3311,CC[n]1c(c2sccc2)[n][n]c1SCC(=O)c1ccccc1,1 +ID_2687,CCOC(=O)c1c(c([nH]c1C)C(=O)CSc1[n](Cc2ccccc2)c(c2sccc2)[n][n]1)C,1 +ID_8205,O=C(Nc1cc(C)ccc1)CSc1[nH]c(c2cc[n]cc2)[n][n]1,1 +ID_339,C=CC[n]1c(c2cc[n]cc2)[n][n]c1SCC(=O)Nc1[n]cc(Cc2ccc(Br)cc2)s1,1 +ID_7642,O=C(c1ccc(C)cc1)NNC(=O)CSc1[n](c2ccc(C)cc2)c(c2cc[n]cc2)[n][n]1,1 +ID_10285,O=C(Nc1scc[n]1)CSc1[n](Cc2ccccc2)c(c2cc[n]cc2)[n][n]1,0 +ID_7831,O=C(Nc1ccc(C)cc1)CSc1oc(c2cc[n]cc2)[n][n]1,0 +ID_3003,CCOc1c(NC(=O)CSc2[n](C)c(c3[n]cc[n]c3)[n][n]2)cccc1,1 +ID_5647,O=C(Nc1ccc(OC)cc1)CSc1[n](N)c(C2CC2)[n][n]1,0 +ID_3309,CC[n]1c(C2CC2)[n][n]c1SCC(=O)c1ccc(OC)cc1,1 +ID_5646,O=C(Nc1ccc(OC)cc1)CSc1[n](c2ccccc2)c(C2CC2)[n][n]1,1 +ID_337,C=CC[n]1c(C2CCCCC2)[n][n]c1SCC(=O)NC1CCCCC1,1 +ID_3274,CC[n]1c(CC(=O)Nc2ccc(C)cc2)[n][n]c1SCC(=O)NCCc1ccccc1,1 +ID_2957,COc1ccc(C(=O)NCCc2[n](CC)c(SCC(=O)Nc3ccc(OCC)cc3)[n][n]2)cc1,1 +ID_6213,O=C(Nc1cc(OC)ccc1)CSc1[n](C)c(CN2CCOCC2)[n][n]1,0 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+ID_5988,O=C(NCc1ccc2c(c1)OCO2)c1oc2[n]c3c(cc2c1)ccc(OC)c3,1 +ID_2839,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c([n][n](CC)c2OCC)c1,0 +ID_2840,CCOc1c2c([n][n]1CCOC)cc(C(=O)NCc1ccc3c(c1)OCO3)cc2,0 +ID_2146,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c([n][n](c2OCC)CCC)c1,0 +ID_3128,CCc1c(c(C)[nH]c1C(=O)NCc1ccc2c(c1)OCO2)C(=O)C,1 +ID_310,C=CC[C@H]1O[C@@H](COC(=O)NCc2c3c(ccc2)cccc3)[C@@H](Oc2ccc(C)cc2)C=C1,1 +ID_5780,O=C(OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)NCc1c2c(ccc1)cccc2,0 +ID_10508,O=C(NCc1c2c(ccc1)cccc2)[C@H]1C[C@@H]1[C@@H](c1ccccc1)NP(=O)(c1ccccc1)c1ccccc1,1 +ID_8328,Cc1c(C(N(Cc2occc2)C(=O)c2[n]cccc2)C(=O)NCc2ccccc2)cccc1,1 +ID_10509,Fc1ccc(C(N(Cc2occc2)C(=O)c2[n]cccc2)C(=O)NCc2ccccc2)cc1,1 +ID_5479,Cc1ccc(C(N(Cc2sccc2)C(=O)c2cc3c(cc2)OCCO3)C(=O)NCc2ccc(OC)cc2)cc1,1 +ID_5368,COc1ccc(C(N(Cc2sccc2)C(=O)c2[n]cc[n]c2)C(=O)NCc2ccccc2)cc1,1 +ID_10503,Fc1ccc(CNC(=O)C(N(C2CC2)C(=O)c2[n][n]sc2)c2cc[n]cc2)cc1,1 +ID_10511,O=C(NCc1ccccc1)C(N(C1CC1)C(=O)c1[n][n]sc1)c1cc[n]cc1,1 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