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@@ -33,3 +33,7 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
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+smi-ted/finetune/moleculenet/qm9/qm9.csv filter=lfs diff=lfs merge=lfs -text
+smi-ted/finetune/moleculenet/qm9/train.csv filter=lfs diff=lfs merge=lfs -text
+smi-ted/images/smi-ted.png filter=lfs diff=lfs merge=lfs -text
+smi-ted/paper/smi_ted_preprint.pdf filter=lfs diff=lfs merge=lfs -text

smi-ted/.gitignore

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+# Model weights
+inference/smi_ted_light/smi-ted-Light_40.pt
+
+# pyenv
+.python-version
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# editor files
+.vscode/
+.DS_Store

smi-ted/README.md

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+# SMILES-based Transformer Encoder-Decoder (SMI-TED)
+
+This repository provides PyTorch source code associated with our publication, "A Large Encoder-Decoder Family of Foundation Models for Chemical Language".
+
+Paper: [Arxiv Link](paper/smi_ted_preprint.pdf)
+
+For model weights contact: eduardo.soares@ibm.com or evital@br.ibm.com .
+
+![ted-smi](images/smi-ted.png)
+
+## Introduction
+
+We present a large encoder-decoder chemical foundation model, SMILES-based Transformer Encoder-Decoder (SMI-TED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-TED supports various complex tasks, including quantum property prediction, with two main variants ($289M$ and $8 \times 289M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks. For model weights contact: eduardo.soares@ibm.com or evital@br.ibm.com .
+
+## Table of Contents
+
+1. [Getting Started](#getting-started)
+    1. [Pretrained Models and Training Logs](#pretrained-models-and-training-logs)
+    2. [Replicating Conda Environment](#replicating-conda-environment)
+2. [Pretraining](#pretraining)
+3. [Finetuning](#finetuning)
+4. [Feature Extraction](#feature-extraction)
+5. [Citations](#citations)
+
+## Getting Started
+
+**This code and environment have been tested on Nvidia V100s and Nvidia A100s**
+
+### Pretrained Models and Training Logs
+
+We provide checkpoints of the SMI-TED model pre-trained on a dataset of ~91M molecules curated from PubChem. The pre-trained model shows competitive performance on classification and regression benchmarks from MoleculeNet. For model weights contact: eduardo.soares@ibm.com or evital@br.ibm.com .
+
+Add the SMI-TED `pre-trained weights.pt` to the `inference/` or `finetune/` directory according to your needs. The directory structure should look like the following:
+
+```
+inference/
+├── smi_ted_light
+│   ├── smi_ted_light.pt
+│   ├── bert_vocab_curated.txt
+│   └── load.py
+```
+and/or:
+
+```
+finetune/
+├── smi_ted_light
+│   ├── smi_ted_light.pt
+│   ├── bert_vocab_curated.txt
+│   └── load.py
+```
+
+### Replicating Conda Environment
+
+Follow these steps to replicate our Conda environment and install the necessary libraries:
+
+#### Create and Activate Conda Environment
+
+```
+conda create --name smi-ted-env python=3.8.18
+conda activate smi-ted-env
+```
+
+#### Install Packages with Conda
+
+```
+conda install pytorch=1.13.1 cudatoolkit=11.4 -c pytorch
+conda install numpy=1.23.5 pandas=2.0.3
+conda install rdkit=2021.03.5 -c conda-forge
+```
+
+#### Install Packages with Pip
+
+```
+pip install transformers==4.6.0 pytorch-fast-transformers==0.4.0 torch-optimizer==0.3.0 datasets==1.6.2 scikit-learn==1.3.2 scipy==1.12.0 tqdm==4.66.1
+```
+
+## Pretraining
+
+For pretraining, we use two strategies: the masked language model method to train the encoder part and an encoder-decoder strategy to refine SMILES reconstruction and improve the generated latent space.
+
+SMI-TED is pre-trained on canonicalized and curated 91M SMILES from PubChem with the following constraints:
+
+- Compounds are filtered to a maximum length of 202 tokens during preprocessing.
+- A 95/5/0 split is used for encoder training, with 5% of the data for decoder pretraining.
+- A 100/0/0 split is also used to train the encoder and decoder directly, enhancing model performance.
+
+The pretraining code provides examples of data processing and model training on a smaller dataset, requiring 8 A100 GPUs.
+
+To pre-train the two variants of the SMI-TED model, run:
+
+```
+bash training/run_model_light_training.sh
+```
+or
+```
+bash training/run_model_large_training.sh
+```
+
+Use `train_model_D.py` to train only the decoder or `train_model_ED.py` to train both the encoder and decoder.
+
+## Finetuning
+
+The finetuning datasets and environment can be found in the [finetune](finetune/) directory. After setting up the environment, you can run a finetuning task with:
+
+```
+bash finetune/smi_ted_light/esol/run_finetune_esol.sh
+```
+
+Finetuning training/checkpointing resources will be available in directories named `checkpoint_<measure_name>`.
+
+## Feature Extraction
+
+The example notebook [smi_ted_encoder_decoder_example.ipynb](notebooks/smi_ted_encoder_decoder_example.ipynb) contains code to load checkpoint files and use the pre-trained model for encoder and decoder tasks. It also includes examples of classification and regression tasks. For model weights contact: eduardo.soares@ibm.com or evital@br.ibm.com.
+
+To load smi-ted, you can simply use:
+
+```python
+model = load_smi_ted(
+    folder='../inference/smi_ted_light',
+    ckpt_filename='smi_ted_light.pt'
+)
+```
+
+To encode SMILES into embeddings, you can use:
+
+```python
+with torch.no_grad():
+    encoded_embeddings = model.encode(df['SMILES'], return_torch=True)
+```
+For decoder, you can use the function, so you can return from embeddings to SMILES strings:
+
+```python
+with torch.no_grad():
+    decoded_smiles = model.decode(encoded_embeddings)
+```
+
+
+## Citations
+
+```
+to include
+```

smi-ted/finetune/args.py

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+import argparse
+
+
+def get_parser(parser=None):
+    if parser is None:
+        parser = argparse.ArgumentParser()
+
+    # Model
+    # model_arg = parser.add_argument_group('Model')
+    parser.add_argument("--n_head", type=int, default=8, help="GPT number of heads")
+    parser.add_argument("--n_layer", type=int, default=12, help="GPT number of layers")
+    parser.add_argument(
+        "--q_dropout", type=float, default=0.5, help="Encoder layers dropout"
+    )
+    parser.add_argument(
+        "--d_dropout", type=float, default=0.1, help="Decoder layers dropout"
+    )
+    parser.add_argument(
+        "--n_embd", type=int, default=768, help="Latent vector dimensionality"
+    )
+    parser.add_argument(
+        "--fc_h", type=int, default=512, help="Fully connected hidden dimensionality"
+    )
+    parser.add_argument("--n_output", type=int, default=1)
+
+    # Train
+    # train_arg = parser.add_argument_group('Train')
+    parser.add_argument("--n_batch", type=int, default=512, help="Batch size")
+    parser.add_argument(
+        "--unlike_alpha", type=float, default=1.0, help="unlikelihood loss alpha weight"
+    )
+    parser.add_argument(
+        "--from_scratch",
+        action="store_true",
+        default=False,
+        help="train on qm9 from scratch",
+    )
+    parser.add_argument(
+        "--unlikelihood",
+        action="store_true",
+        default=False,
+        help="use unlikelihood loss with gpt pretrain",
+    )
+    parser.add_argument(
+        "--grad_acc",
+        type=int,
+        default=1,
+        help="number of batches to accumulate gradients",
+    )
+    parser.add_argument(
+        "--checkpoint_every",
+        type=int,
+        default=1000,
+        help="save checkpoint every x iterations",
+    )
+    parser.add_argument(
+        "--clip_grad", type=int, default=50, help="Clip gradients to this value"
+    )
+    parser.add_argument(
+        "--lr_start", type=float, default=3 * 1e-4, help="Initial lr value"
+    )
+    parser.add_argument(
+        "--lr_end", type=float, default=3 * 1e-4, help="Maximum lr weight value"
+    )
+    parser.add_argument(
+        "--lr_multiplier", type=int, default=1, help="lr weight multiplier"
+    )
+    parser.add_argument(
+        "--n_last", type=int, default=1000, help="Number of iters to smooth loss calc"
+    )
+    parser.add_argument("--n_jobs", type=int, default=1, help="Number of threads")
+    parser.add_argument(
+        "--accelerator",
+        type=str,
+        default="ddp",
+        help="The accelerator backend to use (previously known as distributed_backend)",
+    )
+    parser.add_argument(
+        "--num_nodes",
+        type=int,
+        default=1,
+        help="number of GPU nodes for distributed training",
+    )
+    parser.add_argument(
+        "--device",
+        type=str,
+        default="cuda",
+        help='Device to run: "cpu" or "cuda:<device number>"',
+    )
+    parser.add_argument("--seed", type=int, default=12345, help="Seed")
+    parser.add_argument(
+        "--init_params_from",
+        type=str,
+        default="",
+        help="Path to a ckpt used to initialize the parameters if no restart_path is provided",
+    )
+    parser.add_argument(
+        "--train_decoder_every",
+        type=int,
+        default=10,
+        help="Optimize decoder params every n batches",
+    )
+    parser.add_argument(
+        "--lr_decoder", type=float, default=1e-4, help="Learning rate for decoder part"
+    )
+    parser.add_argument(
+        "--local_rank",
+        type=int,
+        default=-1,
+        help="local_rank for distributed training on gpus",
+    )
+    parser.add_argument("--gpu", default=None, type=int, help="GPU id to use.")
+    parser.add_argument(
+        "--dist-backend", default="nccl", type=str, help="distributed backend"
+    )
+    parser.add_argument(
+        "--tensorboard_path", default="./runs/deepspeed", help="tensorboard log dir"
+    )
+
+    # common_arg = parser.add_argument_group('Common')
+    parser.add_argument(
+        "--vocab_load", type=str, required=False, help="Where to load the vocab"
+    )
+    parser.add_argument(
+        "--n_samples", type=int, required=False, help="Number of samples to sample"
+    )
+    parser.add_argument(
+        "--gen_save", type=str, required=False, help="Where to save the gen molecules"
+    )
+    parser.add_argument(
+        "--max_len", type=int, default=100, help="Max of length of SMILES"
+    )
+    parser.add_argument(
+        "--train_load", type=str, required=False, help="Where to load the model"
+    )
+    parser.add_argument(
+        "--val_load", type=str, required=False, help="Where to load the model"
+    )
+    parser.add_argument(
+        "--n_workers",
+        type=int,
+        required=False,
+        default=1,
+        help="Where to load the model",
+    )
+    # beam search hyper parameters
+    parser.add_argument(
+        "--beam_size", type=int, default=0, help="Number of beams to generate"
+    )
+    parser.add_argument(
+        "--num_seq_returned",
+        type=int,
+        default=0,
+        help="number of beams to be returned (must be <= beam_size",
+    )
+    parser.add_argument(
+        "--min_len", type=int, default=1, help="minimum length to be generated"
+    )
+    parser.add_argument(
+        "--nucleus_thresh", type=float, default=0.9, help="nucleus sampling threshold"
+    )
+    parser.add_argument(
+        "--finetune_path",
+        type=str,
+        default="",
+        help="path to  trainer file to continue training",
+    )
+    parser.add_argument(
+        "--restart_path",
+        type=str,
+        default="",
+        help="path to  trainer file to continue training",
+    )
+    parser.add_argument(
+        "--data_path", type=str, default="", help="path to pubchem file"
+    )
+    parser.add_argument(
+        "--pretext_size", type=int, default=0, help="number of k-mers to pretext"
+    )
+    parser.add_argument(
+        "--model_save_dir",
+        type=str,
+        required=False,
+        default="./models_dump/",
+        help="Where to save the models/log/config/vocab",
+    )
+    parser.add_argument(
+        "--model_save",
+        type=str,
+        required=False,
+        default="model.pt",
+        help="Where to save the model",
+    )
+    # parser.add_argument('--save_frequency',
+    #                        type=int, default=20,
+    #                        help='How often to save the model')
+    parser.add_argument(
+        "--num_epoch", type=int, default=1, help="number of epochs to train"
+    )
+    # parser.add_argument('--num_iter',
+    #                        type=int, default=-1,
+    #                        help='how many itersations per epoch (for unlikelihood tuning)')
+    parser.add_argument(
+        "--log_file", type=str, required=False, help="Where to save the log"
+    )
+    parser.add_argument(
+        "--tb_loc",
+        type=str,
+        required=False,
+        help="Where to save the tensorflow location",
+    )
+    parser.add_argument(
+        "--config_save", type=str, required=False, help="Where to save the config"
+    )
+    parser.add_argument("--vocab_save", type=str, help="Where to save the vocab")
+
+    # resume_arg = parser.add_argument_group('Resume')
+    parser.add_argument(
+        "--debug",
+        default=False,
+        action="store_true",
+        help="do not erase cache at end of program",
+    )
+    parser.add_argument(
+        "--fast_dev_run",
+        default=False,
+        help="This flag runs a “unit test” by running n if set to n (int) else 1 if set to True training and validation batch(es).",
+    )
+    parser.add_argument(
+        "--freeze_model",
+        default=False,
+        action="store_true",
+        help="freeze weights of bert model during fine tuning",
+    )
+    parser.add_argument(
+        "--resume", default=False, action="store_true", help="Resume from a saved model"
+    )
+    parser.add_argument(
+        "--rotate",
+        default=False,
+        action="store_true",
+        help="use rotational relative embedding",
+    )
+    parser.add_argument(
+        "--model_load", type=str, required=False, help="Where to load the model"
+    )
+    parser.add_argument(
+        "--root_dir", type=str, required=False, default=".", help="location of root dir"
+    )
+    parser.add_argument(
+        "--config_load", type=str, required=False, help="Where to load the config"
+    )
+    parser.add_argument(
+        "--gpus", type=int, required=False, default=1, help="number of gpus to use"
+    )
+    # parser.add_argument('--start_epoch',
+    #                        type=int, required=False, default=0,
+    #                        help='Where to load the config')
+
+    parser.add_argument(
+        "--model_arch",
+        type=str,
+        required=False,
+        help="used to teack model arch in params",
+    )
+    parser.add_argument(
+        "--eval_every",
+        type=int,
+        default=50000,
+        help="run evaluation every x iterations",
+    )
+    parser.add_argument(
+        "--num_feats",
+        type=int,
+        required=False,
+        default=32,
+        help="number of random reatures for FAVOR+",
+    )
+    parser.add_argument(
+        "--max_epochs", type=int, required=False, default=1, help="max number of epochs"
+    )
+
+    # debug() FINE TUNEING
+    # parser.add_argument('--save_dir', type=str, required=True)
+    parser.add_argument(
+        "--mode", type=str, default="cls", help="type of pooling to use"
+    )
+    parser.add_argument("--dataset_length", type=int, default=None, required=False)
+    parser.add_argument("--num_workers", type=int, default=0, required=False)
+    parser.add_argument("--dropout", type=float, default=0.1, required=False)
+    # parser.add_argument("--dims", type=int, nargs="*", default="", required=False)
+    parser.add_argument(
+        "--smiles_embedding",
+        type=str,
+        default="/dccstor/medscan7/smallmolecule/runs/ba-predictor/small-data/embeddings/protein/ba_embeddings_tanh_512_2986138_2.pt",
+    )
+    # parser.add_argument("--train_pct", type=str, required=False, default="95")
+    # parser.add_argument("--aug", type=int, required=True)
+    parser.add_argument("--dataset_name", type=str, required=False, default="sol")
+    parser.add_argument("--measure_name", type=str, required=False, default="measure")
+    # parser.add_argument("--emb_type", type=str, required=True)
+    parser.add_argument("--checkpoints_folder", type=str, required=True)
+    # parser.add_argument("--results_dir", type=str, required=True)
+    # parser.add_argument("--patience_epochs", type=int, required=True)
+    parser.add_argument("--model_path", type=str, default="./smi_ted/")
+    parser.add_argument("--ckpt_filename", type=str, default="smi_ted_Light_40.pt")
+    # parser.add_argument('--n_output', type=int, default=1)
+    parser.add_argument("--save_ckpt", type=int, default=1)
+    parser.add_argument("--start_seed", type=int, default=0)
+    parser.add_argument("--smi_ted_version", type=str, default="v1")
+    parser.add_argument("--train_decoder", type=int, default=1)
+    parser.add_argument("--target_metric", type=str, default="rmse")
+    parser.add_argument("--loss_fn", type=str, default="mae")
+
+    parser.add_argument(
+        "--data_root",
+        type=str,
+        required=False,
+        default="/dccstor/medscan7/smallmolecule/runs/ba-predictor/small-data/affinity",
+    )
+    # parser.add_argument("--use_bn", type=int, default=0)
+    parser.add_argument("--use_linear", type=int, default=0)
+
+    parser.add_argument("--lr", type=float, default=0.001)
+    # parser.add_argument("--weight_decay", type=float, default=5e-4)
+    # parser.add_argument("--val_check_interval", type=float, default=1.0)
+    parser.add_argument("--batch_size", type=int, default=64)
+
+    return parser
+
+
+def parse_args():
+    parser = get_parser()
+    args = parser.parse_args()
+    return args

smi-ted/finetune/finetune_classification.py

@@ -0,0 +1,64 @@
+# Deep learning
+import torch
+import torch.nn as nn
+from torch import optim
+from trainers import TrainerClassifier
+from utils import get_optim_groups
+
+# Data
+import pandas as pd
+import numpy as np
+
+# Standard library
+import args
+import os
+
+
+def main(config):
+    device = 'cuda' if torch.cuda.is_available() else 'cpu'
+
+    # load dataset
+    df_train = pd.read_csv(f"{config.data_root}/train.csv")
+    df_valid = pd.read_csv(f"{config.data_root}/valid.csv")
+    df_test  = pd.read_csv(f"{config.data_root}/test.csv")
+
+    # load model
+    if config.smi_ted_version == 'v1':
+        from smi_ted_light.load import load_smi_ted
+    elif config.smi_ted_version == 'v2':
+        from smi_ted_large.load import load_smi_ted
+
+    model = load_smi_ted(folder=config.model_path, ckpt_filename=config.ckpt_filename, n_output=config.n_output)
+    model.net.apply(model._init_weights)
+    print(model.net)
+
+    lr = config.lr_start*config.lr_multiplier
+    optim_groups = get_optim_groups(model, keep_decoder=bool(config.train_decoder))
+    if config.loss_fn == 'crossentropy':
+        loss_function = nn.CrossEntropyLoss()
+
+    # init trainer
+    trainer = TrainerClassifier(
+        raw_data=(df_train, df_valid, df_test),
+        dataset_name=config.dataset_name,
+        target=config.measure_name,
+        batch_size=config.n_batch,
+        hparams=config,
+        target_metric=config.target_metric,
+        seed=config.start_seed,
+        checkpoints_folder=config.checkpoints_folder,
+        device=device,
+        save_ckpt=bool(config.save_ckpt)
+    )
+    trainer.compile(
+        model=model,
+        optimizer=optim.AdamW(optim_groups, lr=lr, betas=(0.9, 0.99)),
+        loss_fn=loss_function
+    )
+    trainer.fit(max_epochs=config.max_epochs)
+
+
+if __name__ == '__main__':
+    parser = args.get_parser()
+    config = parser.parse_args()
+    main(config)

smi-ted/finetune/finetune_classification_multitask.py

@@ -0,0 +1,96 @@
+# Deep learning
+import torch
+import torch.nn as nn
+from torch import optim
+from trainers import TrainerClassifierMultitask
+from utils import get_optim_groups
+
+# Data
+import pandas as pd
+import numpy as np
+
+# Standard library
+import args
+import os
+
+
+def main(config):
+    device = 'cuda' if torch.cuda.is_available() else 'cpu'
+
+    # Define Target and Causal Features
+    if config.dataset_name == 'tox21':
+        targets = ['NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD',
+                  'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53']
+    elif config.dataset_name == 'clintox':
+        targets = ['FDA_APPROVED', 'CT_TOX']
+    elif config.dataset_name == 'sider':
+        targets = [
+            'Hepatobiliary disorders', 'Metabolism and nutrition disorders',
+            'Product issues', 'Eye disorders', 'Investigations',
+            'Musculoskeletal and connective tissue disorders',
+            'Gastrointestinal disorders', 'Social circumstances',
+            'Immune system disorders', 'Reproductive system and breast disorders',
+            'Neoplasms benign, malignant and unspecified (incl cysts and polyps)',
+            'General disorders and administration site conditions',
+            'Endocrine disorders', 'Surgical and medical procedures',
+            'Vascular disorders', 'Blood and lymphatic system disorders',
+            'Skin and subcutaneous tissue disorders',
+            'Congenital, familial and genetic disorders', 'Infections and infestations',
+            'Respiratory, thoracic and mediastinal disorders', 'Psychiatric disorders',
+            'Renal and urinary disorders',
+            'Pregnancy, puerperium and perinatal conditions',
+            'Ear and labyrinth disorders', 'Cardiac disorders',
+            'Nervous system disorders', 'Injury, poisoning and procedural complications'
+        ]
+    elif config.dataset_name == 'muv':
+        targets = [
+            'MUV-466', 'MUV-548', 'MUV-600', 'MUV-644', 'MUV-652', 'MUV-689',
+            'MUV-692', 'MUV-712', 'MUV-713', 'MUV-733', 'MUV-737', 'MUV-810',
+            'MUV-832', 'MUV-846', 'MUV-852', 'MUV-858', 'MUV-859'
+        ]
+
+    # load dataset
+    df_train = pd.read_csv(f"{config.data_root}/train.csv")
+    df_valid = pd.read_csv(f"{config.data_root}/valid.csv")
+    df_test  = pd.read_csv(f"{config.data_root}/test.csv")
+
+    # load model
+    if config.smi_ted_version == 'v1':
+        from smi_ted_light.load import load_smi_ted
+    elif config.smi_ted_version == 'v2':
+        from smi_ted_large.load import load_smi_ted
+
+    model = load_smi_ted(folder=config.model_path, ckpt_filename=config.ckpt_filename, n_output=len(targets))
+    model.net.apply(model._init_weights)
+    print(model.net)
+
+    lr = config.lr_start*config.lr_multiplier
+    optim_groups = get_optim_groups(model, keep_decoder=bool(config.train_decoder))
+    if config.loss_fn == 'bceloss':
+        loss_function = nn.BCELoss()
+
+    # init trainer
+    trainer = TrainerClassifierMultitask(
+        raw_data=(df_train, df_valid, df_test),
+        dataset_name=config.dataset_name,
+        target=targets,
+        batch_size=config.n_batch,
+        hparams=config,
+        target_metric=config.target_metric,
+        seed=config.start_seed,
+        checkpoints_folder=config.checkpoints_folder,
+        device=device,
+        save_ckpt=bool(config.save_ckpt)
+    )
+    trainer.compile(
+        model=model,
+        optimizer=optim.AdamW(optim_groups, lr=lr, betas=(0.9, 0.99)),
+        loss_fn=loss_function
+    )
+    trainer.fit(max_epochs=config.max_epochs)
+
+
+if __name__ == '__main__':
+    parser = args.get_parser()
+    config = parser.parse_args()
+    main(config)

smi-ted/finetune/finetune_regression.py

@@ -0,0 +1,66 @@
+# Deep learning
+import torch
+import torch.nn as nn
+from torch import optim
+from trainers import TrainerRegressor
+from utils import RMSELoss, get_optim_groups
+
+# Data
+import pandas as pd
+import numpy as np
+
+# Standard library
+import args
+import os
+
+
+def main(config):
+    device = 'cuda' if torch.cuda.is_available() else 'cpu'
+
+    # load dataset
+    df_train = pd.read_csv(f"{config.data_root}/train.csv")
+    df_valid = pd.read_csv(f"{config.data_root}/valid.csv")
+    df_test  = pd.read_csv(f"{config.data_root}/test.csv")
+
+    # load model
+    if config.smi_ted_version == 'v1':
+        from smi_ted_light.load import load_smi_ted
+    elif config.smi_ted_version == 'v2':
+        from smi_ted_large.load import load_smi_ted
+
+    model = load_smi_ted(folder=config.model_path, ckpt_filename=config.ckpt_filename, n_output=config.n_output)
+    model.net.apply(model._init_weights)
+    print(model.net)
+
+    lr = config.lr_start*config.lr_multiplier
+    optim_groups = get_optim_groups(model, keep_decoder=bool(config.train_decoder))
+    if config.loss_fn == 'rmse':
+        loss_function = RMSELoss()
+    elif config.loss_fn == 'mae':
+        loss_function = nn.L1Loss()
+
+    # init trainer
+    trainer = TrainerRegressor(
+        raw_data=(df_train, df_valid, df_test),
+        dataset_name=config.dataset_name,
+        target=config.measure_name,
+        batch_size=config.n_batch,
+        hparams=config,
+        target_metric=config.target_metric,
+        seed=config.start_seed,
+        checkpoints_folder=config.checkpoints_folder,
+        device=device,
+        save_ckpt=bool(config.save_ckpt)
+    )
+    trainer.compile(
+        model=model,
+        optimizer=optim.AdamW(optim_groups, lr=lr, betas=(0.9, 0.99)),
+        loss_fn=loss_function
+    )
+    trainer.fit(max_epochs=config.max_epochs)
+
+
+if __name__ == '__main__':
+    parser = args.get_parser()
+    config = parser.parse_args()
+    main(config)

smi-ted/finetune/moleculenet/bbbp/test.csv

@@ -0,0 +1,195 @@
+num,name,p_np,smiles
+13,18,1,C(Cl)Cl
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+130,Betamethasone,0,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
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+149,Pentostatin,1,OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23
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smi-ted/finetune/moleculenet/bbbp/valid.csv

@@ -0,0 +1,206 @@
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smi-ted/finetune/moleculenet/biodegradability/biodeg_example.csv

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smi-ted/finetune/moleculenet/biodegradability/test.csv

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+3073,0.38112080699360007,0.08702181703975476,0.7838869961866185,0.6919972086553098,0.7506133532833198,Oc1ccccc1Cl,0
+45,0.5304977117842382,0.05078593494635475,0.8298585876941512,0.8444063495010901,0.7483741578504962,C/C(/CC(=O)OC)=N/C(c1ccc(O)cc1)C(O)=O,1
+829,0.5295160605193336,0.045025355502646525,0.9327528504145862,0.8442391452063533,0.9527411229583032,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(C2=O)N1CCCC1,1
+1089,0.3847309770195282,0.03453321848838403,0.8357678063701552,0.8444043416466458,0.7507288244247293,CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC,1
+1498,0.384352406240132,0.2253843662137614,0.8879124376209948,0.8444045429582416,0.7745504290524445,CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)=C1C=C(Br)C(=O)C(Br)=C1,0
+99,0.2767948464041696,0.08825469248407691,0.7147274373120511,0.24282857704962993,0.7390772886426104,C=C(Cl)C(=C)Cl,0
+1410,0.530251717613798,0.0870538795883295,0.8398570724951939,0.24402466807519832,0.7520655915570873,CCCc1cc(ccc1Cl)-c1cc[n]cc1,0
+1988,0.3811205243304312,0.05172494427622648,0.8025770095358823,0.6919972543230358,0.7510724973590708,Cc1cc(C)c(O)cc1,1
+2467,0.5307129647859177,0.20490956545705213,0.851701008806061,0.38954209273004814,0.7547706495754585,Nc1[n]c(c[s]1)-c1cc2ccccc2cc1,0
+2820,0.3845798114181034,0.05148269556567897,0.8177359608420413,0.8444079253125638,0.743993899632863,OC(=O)c1cc(ccc1)C(O)=O,1
+1201,0.03655284586011964,0.03667383097129068,0.7114910961367612,0.0898420896342145,0.5257832586602776,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
+1000,0.3833134543859593,0.08661990603718328,0.7600258115027629,0.8442387328285719,0.7381186464980565,CCCCC(CC)C(=O)Cl,1
+2456,0.5291818743711905,0.3217804609571831,0.799089567606983,0.8439873924512984,0.9520010897392542,NP(N)(=O)Oc1ccccc1,1
+988,0.3811160516915293,0.029837528041255,0.6797461866305622,0.6919661302475578,0.7142917987575843,CCCC(C)O,1
+203,0.04326772189126005,0.0434109323587345,0.7679607448629481,0.24229367419583345,0.9495159233835334,CC(=C)CC(C)(C)C,0
+1729,0.537817384070121,0.051794194319504105,0.8529623788112429,0.9946946309774027,0.7621101617249219,COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OC,0
+98,0.38457881382425185,0.04270219724770841,0.7564972372582823,0.8444077120940319,0.7396309459490482,C=C(CC(O)=O)C(O)=O,1
+666,0.38190806806124566,0.0508847806591024,0.8168534562193425,0.3148232848931408,0.7397412448941242,CC(CC)c1ccc(cc1)OCC1CO1,0
+1248,0.38111413990244314,0.032809698412997135,0.6968077282377033,0.6919804734576535,0.520150369398375,CCCCCCCCCCCCO,1
+2114,0.5378161377177655,0.05093698692667242,0.8229284651304064,0.9946942183988261,0.7574790025568355,Cc1ccc(c(O)c1)[N+]([O-])=O,0
+2301,0.9961886039980472,0.035536973498191515,0.8869464704881518,0.9964371076574365,0.9814540113737426,FC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,0
+2241,0.2769766909512059,0.08860093376689793,0.8086157884409674,0.11775119811620802,0.7510889154474752,ClCc1cc(Cl)c(Cl)cc1,0
+2554,0.5378211913911302,0.08702884563232532,0.8192404277822304,0.9946941746062923,0.7516018825217341,Nc1ccc(cc1Cl)[N+]([O-])=O,0
+3,0.0991243120075278,0.2278154026657528,0.6189721174939861,0.0,0.7133708240361367,BrC(Br)Br,0
+790,0.5309891704485623,0.040303562559148354,0.8958660598499066,0.8444059031873514,0.9548458721448092,CC1(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C(C)(C)N1OCCCCCCCC,0
+442,0.050839309646879105,0.05100758107376169,0.817735960842041,0.12808866295634927,0.9507064721114515,CC(C)(C)c1ccccc1,0
+857,0.545637105264233,0.20790682802935195,0.8749981296776075,0.8451981862316147,0.9556490929100987,CC1CC(=O)N(N=1)c1cc(Cl)c(cc1Cl)S(O)(=O)=O,0
+1909,0.5316925387114169,0.021096188041579422,0.799089567606983,0.9946732680817123,0.9497386105545298,C[N+]1([O-])CCOCC1,0
+2160,0.5296975088393596,0.05190527806027906,0.8307164908329265,0.8442390914100872,0.7634936064676028,Cc1cccc(C)c1NC(=O)CN1CCNCC1,0
+486,0.38206481142540394,0.2253846298210424,0.8874365501103827,0.692141004792991,0.9521150359045932,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,0
+685,0.3842760284731477,0.035211284219457295,0.8090074830168521,0.8442424831202291,0.9511411026923169,CC(CO)(CO)C(O)=O,1
+1999,0.38112279587267484,0.20190202692806675,0.8392006799112327,0.6919981957639996,0.7637703497956831,Cc1cc(CSCCCCCCCCCCCC)cc(CSCCCCCCCCCCCC)c1O,1
+1197,0.035865924006641015,0.035984635496843054,0.7105376744515728,0.08983540322387076,0.5247569041991912,CCCCCCCCCCCCCCCCCCCCCCCCCCCC,1
+2893,0.38178025318063336,0.02579837183222733,0.6949742674640271,0.6919801972032145,0.7165094488188296,OCC1CO1,1
+2480,0.5293164348117965,0.5964011556941049,0.888426827555288,0.8444050088530823,0.7848595994126193,Nc1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
+954,0.5305240472716233,0.03582518852928451,0.8306863945890524,0.8445705863859709,0.9502000340312329,CCC(COC(=O)CCN1CCN(CC1)CC)(COC(=O)CCN1CCN(CC1)CC)COC(=O)CCN1CCN(CC1)CC,0
+1677,0.5460741651609733,0.0034422703724647508,0.5053886176234343,0.38996533895924335,0.47833658529937917,CNN,0
+2598,0.38431169846259516,0.03711376020827395,0.8423748008059051,0.8442393101850851,0.7411225183971618,O=C(OCC1CC2OC2CC1)C1CC2OC2CC1,0
+1928,0.5318524635282977,0.0870130478629974,0.8742939019379565,0.8444058355033772,0.9507745937077297,Cc1[nH]c(=O)[n](c(=O)c1Cl)C(C)(C)C,0
+383,0.5302858434182567,0.20588847495416773,0.8181189747530967,0.2424406507729749,0.9495136446694902,CC(C)(C)NSc1[n]c2ccccc2[s]1,0
+12,0.0930345459706643,0.2249293283287293,0.6716240987153574,0.03833606390650582,0.5163127876366326,BrCCCCCCBr,0
+1730,0.5378172793497504,0.051791768738459365,0.8513633034895491,0.9946946493975144,0.7621023753787668,COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O,0
+2744,0.5304549927892941,0.060773720102937356,0.9074742776077596,0.8444052840370089,0.7799767930218999,O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O,0
+2539,0.5302772578524517,0.20597855553540378,0.910561940914227,0.8444039279400328,0.7787971327207406,Nc1ccc(Sc2[n]c3ccccc3[s]2)c2c1C(=O)c1ccccc1C2=O,0
+2455,0.5460260512450685,0.08841377584574162,0.8315304356468202,0.38996451901220697,0.7638636242941406,NNc1c(Cl)cc(Cl)cc1Cl,0
+1353,0.5292239381280957,0.03826139319225674,0.8237376475388084,0.8444045530153566,0.721656149025172,CCCCOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OCCCC)CC1,0
+1144,0.38436435848722406,0.034048685249768285,0.8175638218117196,0.8442399148953057,0.7500472418390403,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,1
+534,0.3832930716038585,0.034002417678987706,0.7147274373120511,0.8442387098957742,0.7373682436332522,CC(C)C(C)=O,1
+3020,0.3842545704292286,0.05157335382906808,0.79086554738425,0.8442425529010218,0.7233616214156144,Oc1ccc(/C=C/C(O)=O)cc1,1
+2975,0.5328151232515572,0.02302477987075946,0.799089567606983,0.692319538698279,0.7306881852934718,Oc1[n]c(O)[n]c(O)[n]1,1
+2963,0.531580265662646,0.2079059030855429,0.8588842636578823,0.8451425625302516,0.9556199448384185,OS(=O)(=O)c1cc2[nH]c([n]c2cc1)-c1ccccc1,0
+282,0.5607853501149136,0.5960529971027537,0.8577184816201677,0.9946948696573932,0.7644789327441047,CC(=O)Nc1cc(ccc1/N=N/c1c(I)cc(cc1C#N)[N+]([O-])=O)N(CC)CC,0
+2198,0.27684966271930955,0.08844615918573229,0.5782266431315041,0.11834910378541416,0.5224259779455859,Cl/C=C\Cl,0
+581,0.3842361916511736,0.03492789523657547,0.7147274373120511,0.8442425685085095,0.7179921453600898,CC(C)CCCCCCCCCCCCCCC(O)=O,1
+28,0.5286472166062954,0.05369216331789711,0.8342349459491164,0.8442398975193488,0.9502142548936282,C#CC1(CCCCC1)OC(N)=O,1
+2933,0.3855343120560706,0.2078654616494678,0.7412843120626684,0.8451418978903829,0.9544621268463732,OCS(O)(=O)=O,1
+1783,0.5327357376636779,0.3278396432861888,0.8245275725754939,0.6957020886675436,0.9524474371913282,COP(=S)(Oc1ccc(cc1)C#N)OC,0
+126,0.5286327515140683,0.037963277185780075,0.5782266431315041,0.3894783234445516,0.502586144955092,C=CCN,0
+2932,0.384810674896908,0.2069737446007876,0.6603220506568478,0.8451636348313731,0.7215471670132562,OCS(=O)=O,1
+586,0.3842749550850795,0.05070624809925217,0.8183289224312912,0.8442393930861578,0.7573247814187591,CC(C)CCOC(=O)c1ccccc1O,1
+6,0.09482448665128174,0.22581509771337566,0.8029889869287168,0.03447564430721875,0.7377526205257338,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,0
+713,0.5297279026462562,0.028004230928032448,0.7632499989519741,0.8442388230217961,0.7465112272627856,CC(O)C(=O)N(C)C,1
+1631,0.5296169844731882,0.0517234632524613,0.8178289613452608,0.8442391564193048,0.7420022238573641,CN(Cc1ccccc1)CC(=O)c1cc(O)ccc1,0
+1151,0.032997876390174374,0.0331070950200652,0.6968077282377033,0.08981180509519462,0.520150369398375,CCCCCCCCCCCCC,1
+171,0.3842918173590859,0.04254451085450023,0.7336251309521541,0.8442390052920108,0.7394701003031465,CC(=C)C(=O)OC,1
+521,0.38329326816388987,0.043886018734347276,0.7147274373120508,0.8442388223773964,0.7210691723560652,CC(C)=CCCC(C)=O,1
+2914,0.5295141389743625,0.021960761313472965,0.7679607448629481,0.6919803586426264,0.716102416309551,OCCN1CCOCC1,1
+291,0.3842562047915643,0.039283036952480255,0.7147274373120511,0.8442391515629306,0.7204456821891979,CC(=O)OC(C)=C,1
+3029,0.3811203625826902,0.5960519735559395,0.7755101766658687,0.6919972647178462,0.7226892769871818,Oc1ccc(I)cc1,0
+2054,0.5381000688238724,0.051308186443965786,0.8506694597302108,0.9948529289333057,0.7667193049410913,Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0
+1036,0.5320473119193063,0.05522497482908334,0.881145067237165,0.8442400736883846,0.7668542014531912,CCCCC(COCC(O)COC1=CC(=O)C(C=C1)=C1N=C(NC(=N1)c1ccc(C)cc1C)c1ccc(C)cc1C)CC,0
+2490,0.5537008405668069,0.05911987505524341,0.909855709459188,0.8447363734202116,0.7806163106003136,Nc1c2c(ccc1-c1[n][n]c(o1)-c1ccc(cc1)-c1[n][n]c(o1)-c1ccc3c(C(=O)c4ccccc4C3=O)c1N)C(=O)c1ccccc1C2=O,0
+393,0.39744712822325523,0.03570013413062706,0.8211406147716326,0.32918585585636395,0.9506902210548712,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,0
+1447,0.5296873484165832,0.20474261634432372,0.7147274373120511,0.16697377352023388,0.7188314309644309,CCNC(=S)NCC,0
+630,0.995232310677963,0.20171198427498083,0.8209429229113868,0.9955189204653792,0.9495135784088578,CC(C)Sc1[n]cccc1OCC(F)(F)F,0
+2142,0.5301416082949841,0.0870479840005815,0.8191094169794633,0.8442390318515665,0.7511480280301406,Cc1ccc(cc1Cl)NC(=O)N(C)C,0
+1142,0.38425539132777686,0.035281322354623945,0.7274668836213795,0.8442392484541557,0.7188363924310299,CCCCCCCCCCCC(=O)OC=C,1
+2985,0.38154959972822056,0.04997109036824776,0.8090074830168518,0.6923362916255608,0.7630870132144979,Oc1c(O)cccc1O,1
+2347,0.5327348085014858,0.050423819932714276,0.7679607448629481,0.6957015778054305,0.7217566917894607,N#CCc1ccccc1,1
+3068,0.38427543707272394,0.05158346541740649,0.8214251368934691,0.8442394724523081,0.7573339376909283,Oc1ccccc1C(=O)OCc1ccccc1,1
+2466,0.5607816407568378,0.20857633335639025,0.9088030168762811,0.8457983087360328,0.9564675917827846,Nc1[n]c(c(/N=N/c2cc(c3cc(cc(c3c2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)[s]1)-c1cc2ccccc2cc1,0
+896,0.3845433331706043,0.052976634431940284,0.8878633296518311,0.8442409943512095,0.7689465236994014,CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(Oc4c3)c3cc(O)c(cc3)OC)C(O)C(O)C2O)C(O)C(O)C1O,1
+2088,0.5304552519571057,0.06108604302103515,0.9097512349754344,0.8444054127311902,0.7801426214075544,Cc1cc2c(cc1)[nH]c1cc3c(cc1c2=O)[nH]c1ccc(C)cc1c3=O,0
+772,0.5290258409110451,0.03699333536884336,0.8555895553936463,0.8442387058786782,0.9512055734625896,CC1(C)CC(=O)CC(C)(C)N1,0
+2448,0.5288058904401218,0.05116882176184534,0.7939132672310636,0.38964423184379793,0.7268044014464509,NCc1cc(CN)ccc1,0
+490,0.5295160042697402,0.05799529101072609,0.89207570222088,0.8442432812962579,0.9535809219220805,CC(C)(c1ccc(cc1)C#CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
+2765,0.9952315236097915,0.023271222923153867,0.7773832130211163,0.9955188245694957,0.9506939744230114,OC(=O)C(F)(F)F,0
+2623,0.3834876095000883,0.09088482112689272,0.893481285349934,0.844402941261424,0.7732976977155006,O=C1CCC(=O)C2C3CCC(C12)C3=C(Cl)Cl,0
+602,0.38165946642508475,0.057015649089678155,0.8391259467443275,0.3146340748879176,0.7542979898593007,CC(C)COc1cc2ccccc2cc1,0
+610,0.5358983430605844,0.02649526691682319,0.6603220506568478,0.8446529390833861,0.714319065306224,CC(C)N=O,0
+2362,0.5329276756685668,0.052146070644546516,0.7913175377868524,0.6958805662441535,0.7236341483198574,N#Cc1ccc(cc1)C#N,0
+2901,0.38129068642601016,0.026967408379205637,0.6439471700538358,0.6921392303601722,0.5120321964178712,OCCCCO,1
+2276,0.2768260181624589,0.08851680583171462,0.8345773921171789,0.12830455112085373,0.7517275571563328,Clc1ccc(cc1Cl)-c1ccccc1,0
+846,0.5607820550971652,0.08703991495615615,0.8454632432585912,0.8442391779278045,0.7565658490198451,CC1=NN(C(=O)C1/N=N/c1ccccc1Cl)c1ccccc1,0
+783,0.53072201943854,0.04048945522785108,0.8679490274917903,0.8446388015536817,0.9513282115430917,CC1(C)CC(CC(C)(C1)CN=C=O)N=C=O,0
+3136,0.5378171240864771,0.0884379718896004,0.8461984200112213,0.9946943831235806,0.7639805256571103,[O-][N+](=O)c1ccc(cc1)Oc1c(Cl)cc(Cl)cc1Cl,0
+136,0.38484914387947367,0.32138925729751516,0.8042219816781268,0.8439870047056088,0.952444003843009,C=CCOP(=O)(OCC=C)OCC=C,0
+1624,0.996694539739448,0.2078616215607323,0.9469203473260752,0.9969054630113612,0.9923983752455997,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+123,0.38423700064589683,0.03936406981249252,0.7131971510052896,0.8442427366932026,0.7179598346621212,C=CCCCCCCCCCCCCCCCCCCCCC(O)=O,1
+2885,0.38437312692102754,0.032169385337113554,0.8130825474301537,0.8442430498606834,0.752602064424841,OCC(O)C(O)C(O)C(O)C(O)=O,1
+808,0.38498352458807705,0.046492858311454666,0.8956784204689776,0.8444039450966476,0.9534512892624906,CC12C3CC(C=C3)C1C(=O)OC2=O,0
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+678,0.3811138975361543,0.03761742404308366,0.7773832130211163,0.6919803730849095,0.9495161233610439,CC(CCO)CC(C)(C)C,0
+2264,0.2776263983229672,0.09092698736208166,0.8832303837344851,0.12331360153861012,0.7836421525565176,Clc1cc(ccc1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+1131,0.529626759813429,0.03321812279493763,0.7735705785172764,0.8444057846197439,0.7383310673174444,CCCCCCCCCCCC(=O)N(C)CC(O)=O,1
+1778,0.3849242573484952,0.3213891539661428,0.7822338223275414,0.8439867843601647,0.9524399350118273,COP(=O)(OC)OC,0
+1701,0.3843605161025092,0.038000168165835124,0.801832951383309,0.8444033453803268,0.9506981659659967,COC(=O)CC(=O)C(C)(C)C,0
+1387,0.5679881888540685,0.0867901221908039,0.8640819111229732,0.6919813131314182,0.7714863766870677,CCCCc1[n]c(Cl)c(CO)[n]1Cc1ccc(cc1)-c1ccccc1-c1[nH][n][n][n]1,0
+1911,0.38226747101789593,0.627743497819192,0.875358763290788,0.3158914933516175,0.9532308823228806,C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,0
+777,0.5299267841887776,0.03850168991305852,0.8693392795452156,0.8444871922340551,0.9518701694758996,CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O,0
+1039,0.3848423143763644,0.32150657490929274,0.8012153862736786,0.8439894268560968,0.9522223572550669,CCCCC(COP(O)(=O)OCC(CCCC)CC)CC,0
+2099,0.3832857443488855,0.05137046580493648,0.7840535964297174,0.8443211694407213,0.7231820175331374,Cc1ccc(C=O)cc1,1
+2101,0.381120894823336,0.08702574891614279,0.8025770095358823,0.6919972466389775,0.7510724973590706,Cc1ccc(Cl)c(O)c1,0
+1051,0.3832852873474448,0.029585393137739724,0.6439471700538358,0.8443210222391544,0.5131972991229187,CCCCC=O,1
+2322,0.9942765586870128,0.04929150889741235,0.7508222412764073,0.9946912488246213,0.7209092310151618,Fc1ccccc1,0
+2956,0.3860177482488907,0.2082078357401379,0.8508768670427646,0.8454673739300635,0.9560260753983542,OS(=O)(=O)c1cc(ccc1)S(O)(=O)=O,0
+984,0.38423440183607305,0.033212830797019255,0.7412843120626682,0.8442421796357396,0.7377433163325908,CCCC(C)C(O)=O,1
+2911,0.5295842342919279,0.05142135099634898,0.8319327410502996,0.8442395357953172,0.7421634355104841,OCCN(CCO)c1cc(ccc1)NC(=O)c1ccccc1,0
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+111,0.38427514147157105,0.0386822064710966,0.7108120856272898,0.8442392090729605,0.7188581516996024,C=CC(=O)OCCO,1
+2546,0.5290239029721886,0.2078757496170563,0.8492425952197954,0.845193670627173,0.9558415755922657,Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1,0
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+1071,0.09279359779243901,0.2247391592633925,0.6603220506568479,0.08956866608852213,0.5146261173731113,CCCCCCBr,0
+1697,0.38433165590286134,0.030497100029196977,0.7746623314541997,0.8442390212682058,0.7385356340042379,COC(=O)C1CCCO1,1
+1661,0.5291368159847156,0.04965109054233763,0.8202614615728261,0.8442393952777942,0.7515160403954102,CNC(=O)Oc1ccccc1OC(C)C,0
+201,0.38423424116704297,0.04256089670926899,0.7147274373120511,0.8442421780884288,0.7390772886426099,CC(=C)C(O)=O,1
+1827,0.5378325535270645,0.051850682038176166,0.872467368562938,0.9946946287412342,0.7621207433483175,COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O,0
+1247,0.5295241106778827,0.03333071261609932,0.7775080982216805,0.8442389811077105,0.7385622269205868,CCCCCCCCCCCCN1CCCC1=O,1
+925,0.3842342449386469,0.03272363891660163,0.7336251309521544,0.8442421484858527,0.73773781302796,CCC(C)C(O)=O,1
+2778,0.384375169006002,0.024281583298973952,0.6603220506568478,0.8444749886838545,0.7179770665414216,OC(=O)C=O,1
+89,0.05817288731464165,0.058365431918852406,0.8639468259028238,0.12491024738720505,0.7746544976737005,C1Cc2cccc3cccc1c23,0
+1819,0.5611286082812783,0.052139150113710064,0.8345950633743667,0.9946947212934907,0.7519474312128687,COc1cc(ccc1/N=N/c1ccc(O)cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
+994,0.3832863442819794,0.03945883539146444,0.8325103830431395,0.8443213456593701,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=O,0
+1649,0.5296861695082931,0.021655344744304916,0.7508222412764073,0.1646353866932608,0.7152030705211436,CN1CCNCC1,0
+1759,0.38428326893802467,0.03868551569979556,0.7147274373120512,0.8442391226519306,0.7188586563751435,COCCOC(=O)C=C,1
+3117,0.5378167085869019,0.20790381122428758,0.8378415894158219,0.9946945532406772,0.9556176030474781,[O-][N+](=O)c1cc(ccc1)S(O)(=O)=O,0
+2519,0.5286364783264808,0.05511946387081301,0.896197922626519,0.844403253507743,0.7702255049534953,Nc1cc2c(cc1)C(=O)c1ccccc1C2=O,0
+705,0.5288235993328962,0.026191932707897547,0.6603220506568478,0.38964890071577385,0.7142801443688659,CC(N)CN,0
+2575,0.5378221418892388,0.049847687354389714,0.8102092561173379,0.9946941513717382,0.75719423222426,Nc1ccccc1[N+]([O-])=O,0
+1736,0.3833182374508297,0.03441520428543082,0.7840535964297174,0.8442388369147609,0.9497422970852604,COC(C)(C)CC(C)=O,0
+3038,0.5611184803324183,0.05184517126029781,0.8121083971267947,0.6919979820820249,0.7249930036536334,Oc1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccccc1,0
+1747,0.5290272190060481,0.05405135679847933,0.8462657208588554,0.3150891035914427,0.7590702626056849,COC1=Cc2ccccc2Nc2ccccc12,0
+957,0.38190449713483643,0.033476503700126115,0.7730566053617771,0.3147758902835994,0.7167822270649695,CCC(COCC1CO1)CCCC,0
+1219,0.5297062664686707,0.037099103868991956,0.7355105132137579,0.8442398963345652,0.7188480212908472,CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC,0
+299,0.3849932977413051,0.02619414035498302,0.7710649049401023,0.8445679706774343,0.7201482924996425,CC(=O)OC(COC(C)=O)COC(C)=O,1
+2010,0.3842961451589493,0.08703065227554896,0.8245220517242585,0.8442394468332974,0.7516387382991202,Cc1cc(Cl)ccc1OC(C)C(=O)OCCCCCCCC,0
+1716,0.5309133214765596,0.08809666572019365,0.8417431879433805,0.844239230556584,0.759593318961495,COC(=O)c1[n]c(Cl)c(Cl)[n]c1N,0
+1395,0.9952333118253067,0.05134714756276676,0.885926431809889,0.995697179616039,0.9507117310915122,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,0
+1548,0.05501255658543913,0.05519464091068588,0.8468068724969166,0.12356719077766429,0.7444354182923639,CCc1cc(ccc1)-c1cc(CC)cc(CC)c1,0
+1223,0.38287054978961343,0.31890050517249685,0.7580827456893356,0.3156081033146956,0.7161273272035344,CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC,1
+2973,0.5323179463967214,0.20067297677917523,0.7838869961866185,0.6919972077603446,0.7506133532833198,O[n+]1ccccc1S,0
+781,0.529819135272235,0.03898469024207829,0.8836893059301366,0.8444048250925478,0.954173678838325,CC1(C)CC(CC(C)(C)N1C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1,0
+3002,0.38175300295303227,0.08797160805841425,0.8383378419139569,0.6919976019892456,0.7531684891609727,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0
+2474,0.5286362454311733,0.09072986676128225,0.8627523362794598,0.3895370872971373,0.7820922596292341,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+65,0.5302796323097514,0.04632969261587572,0.8060356631679412,0.24400628121440096,0.739966098258276,C1CCC(N1)c1c[n]ccc1,0
+464,0.5286353269680557,0.08704336438332227,0.8179074673478883,0.38941604702475285,0.9495175661697054,CC(C)(N)Cc1ccccc1Cl,0
+3121,0.5380996078230473,0.08702717765069212,0.8354260897874763,0.9948527618182483,0.7578144314138737,[O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O,0
+2011,0.3842750132771293,0.08702140021809646,0.8151444846271709,0.8442423858772261,0.7514416400813639,Cc1cc(Cl)ccc1OCC(O)=O,0
+2231,0.2767063089856112,0.08661208253578351,0.6857759541504093,0.03982639601565116,0.5183852403499001,ClCCCCCCCCCl,0
+1943,0.5611515087329613,0.08781468295702016,0.8725127758523055,0.9946951892499085,0.7748045391346838,Cc1c(C#N)c(NCCOC)[n]c(NCCOC)c1/N=N/c1cc(OC)c(cc1OC)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
+1937,0.09653117134262601,0.22582749509920758,0.8627523362794598,0.09428748744329155,0.7820922596292341,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,0
+1569,0.5299355707892959,0.20172248515199553,0.9186447387276966,0.8445708258437148,0.778065373540295,CN(C)C(=O)C1CC(CN1)SC1C(C)C2C(C(C)O)C(=O)N2C=1C(O)=O,0
+195,0.3847202423398852,0.04325694980919981,0.7501582887613614,0.8444039602235869,0.7401303628895312,CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C,1
+3039,0.38337736147614265,0.053188075579099325,0.8590084392786537,0.84423956360243,0.7718237467157955,Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O,0
+1507,0.38172787263216534,0.019592245980195544,0.6439471700538358,0.6919802481394587,0.5120321964178712,CCOCCO,1
+589,0.529514022866961,0.03070654750639823,0.7773832130211165,0.3145507985617535,0.7178761839543497,CC(C)CN1CCOCC1,0
+576,0.3817239263902481,0.054293070488589446,0.8954200955674744,0.6919980646817848,0.9499774629041013,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(O1)c(C)c(C)c(O)c2C,0
+330,0.5334611611585265,0.05657779713023975,0.9184766209685906,0.8445696078659599,0.7817035103410962,CC(=O)c1cc(Nc2[n]c(NC(C)C)[n]c([n]2)-c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O,0
+748,0.3832933570395731,0.04394438242406651,0.7259637078370496,0.844238853294579,0.7218954192724986,CC/C(/C)=C/CCC(C)=O,1
+1813,0.38426179815752004,0.050598170071283866,0.8073232647111367,0.8442423550146754,0.7415336559803042,COc1cc(ccc1)C(O)=O,1
+2896,1.0,0.037874570393328866,0.9680996542409513,1.0,0.9969575326351867,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+943,0.3842356131052549,0.03939955784601423,0.8541564339796901,0.844242391961405,0.9513727562737668,CCC(CC1(CCCCC1)C(O)=O)CC,0
+1114,0.03884847611103881,0.038977059456345164,0.6797461866305619,0.2437803306301883,0.5178830227351495,CCCCCCCC=C,0
+1038,0.38485391559453186,0.3213911415224167,0.821307688189215,0.8439874317749247,0.9524476520770879,CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC,0
+3075,0.3811204037379001,0.5960519840792338,0.7838869961866185,0.6919972058781885,0.7506133532833198,Oc1ccccc1I,0
+2398,0.5286346567074021,0.03026069263688247,0.7564972372582823,0.8444077009410114,0.7379040461900968,NC(CC(O)=O)C(O)=O,1
+2363,0.5329298072594257,0.20788270003440507,0.8250049929611951,0.8451430116092109,0.9544662795643057,N#Cc1ccc(cc1C#N)SCCCS(O)(=O)=O,0
+1829,0.3842627825159788,0.057515998535559054,0.8565424695044029,0.844242513450215,0.7553776394846167,COc1cc2ccc(cc2cc1)C(C)C(O)=O,0
+2665,0.38498330220167354,0.051678289667504096,0.834598963737341,0.8444039153774139,0.7621476180616806,O=C1OC(=O)c2ccccc12,1
+227,0.532735485030726,0.03717910703331084,0.7893925308051187,0.8444037610042587,0.7472089932423709,CC(=O)C(C#N)C(=O)OCC,1
+314,0.5607837373679865,0.08778553916448989,0.8485485461126281,0.9946948996919909,0.7641952884383313,CC(=O)OCCN(CCC#N)c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+]([O-])=O,0
+973,0.5295199287760965,0.03239066502046206,0.8400742012354193,0.31474052340530323,0.951347445274455,CCC12COCN1COC2,0
+2185,0.5291265904471816,0.050716736661450545,0.7939132672310636,0.1669999055040822,0.750973738105259,Cc1ccccc1NC,0
+2406,0.5302757951803336,0.054785750391132315,0.8350560973763657,0.844242457341241,0.7659139247439625,NC(Cc1c[nH]c2ccccc21)C(O)=O,1
+1065,0.38435897903188865,0.03887186963487649,0.8237038677208728,0.8444031673915935,0.7513702595391875,CCCCCC1C(CCC1=O)C(=O)OC,0
+273,0.5607842450050842,0.08741567654321941,0.8529181167267607,0.9946950352341206,0.7565628081974932,CC(=O)Nc1cc(NCC(O)COc2ccccc2)c(Cl)cc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O,0
+382,0.5290243392299434,0.03231742832151141,0.757704435413419,0.6919804520077263,0.9495118393982173,CC(C)(C)NCCOCCO,1
+885,0.38165518082857686,0.02992047934912323,0.7103878615003509,0.3144962460928292,0.7152062768622771,CC1CCCO1,0
+2242,0.2767084779165212,0.08668911771483634,0.8318651256816252,0.12332844963883757,0.7426316984857773,ClCc1ccc(cc1)-c1ccc(CCl)cc1,0
+224,0.5611335236512378,0.05586381342390351,0.8596539874577265,0.8447364218875131,0.7558572167667369,CC(=O)C(/N=N/c1ccc(cc1OC)-c1cc(OC)c(cc1)/N=N/C(C(=O)Nc1ccccc1C)C(C)=O)C(=O)Nc1ccccc1C,0
+1678,0.9970176988322352,0.20785596770497122,0.9504646258913909,0.9972087905783258,0.9932168550472955,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+1450,0.5290228705412137,0.03337474229587811,0.7679607448629481,0.1644608271775763,0.716102416309551,CCNC1CCCCC1,0
+773,0.5311116474131978,0.03702648538084219,0.8790983498111075,0.8442388728119734,0.9534588682586044,CC1(C)CC(=O)CC(C)(C)N1O,0
+709,0.3814726963948698,0.03332970314835382,0.7773832130211161,0.6922920378733728,0.9497385959719097,CC(O)(CCO)CCO,0
+102,0.27784453890339433,0.09085809825378477,0.6189721174939861,0.2422765331867978,0.7170600778181058,C=C(Cl)Cl,0
+2698,0.38461073100394483,0.01834290296607588,0.6716240987153574,0.8444861292938521,0.5172970540854565,O=COCCOC=O,1
+1342,0.5290219766079098,0.02760459671494292,0.6603220506568479,0.16465617875549896,0.5146261173731113,CCCCNCC,1
+1652,0.530288647309697,0.2063785227963303,0.8025770095358823,0.10743622428768071,0.7383251996576474,CN1CSC(=S)N(C)C1,0
+2026,0.3811203869563222,0.050606450491543054,0.7773832130211159,0.6919972723674443,0.7259847540257781,Cc1cc(O)ccc1,1
+2904,0.3817902351896292,0.024858150719017535,0.6797461866305619,0.6921395100909051,0.5174982171112961,OCCCOCCCO,0
+1659,0.5291365263143248,0.051698642592533206,0.8142223601261472,0.8442393135863202,0.7312477213720432,CNC(=O)Oc1cc(C)cc(C)c1,0
+1593,0.5297673004796284,0.03880537656544514,0.724920697062379,0.8442389376606221,0.7188891351539277,CN(C)CCCNC(=O)C=C,0
+1210,0.38111530317076614,0.03562619304364323,0.7102333812026923,0.6919809947655501,0.5244962773504657,CCCCCCCCCCCCCCCCCCCCCCCCCCO,1
+1164,0.3842935642055343,0.03391522808922165,0.7215570097067858,0.8442393284559009,0.7188264676361564,CCCCCCCCCCCCCCCC(=O)OC,1
+1162,0.5295248571248101,0.034139912623157465,0.7799625991669513,0.8442394459856197,0.7385495981275138,CCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
+3176,0.5304503402785756,0.21690037571539417,0.8218387279059401,0.24268353274347707,0.7559911595377482,c1cccc2[s]c([n]c21)SSc1[n]c2ccccc2[s]1,0
+3087,0.5292210190741153,0.20672780279178177,0.714727437312051,0.16537987210957225,0.7183245568292197,SC(=S)NCCNC(S)=S,0
+961,0.5286351028109975,0.032260651791276185,0.7822338223275414,0.6921396522293594,0.9499623058832727,CCC(N)(CO)CO,0
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+3116,0.537816407591996,0.050687190756676936,0.8177359608420413,0.9946943894013083,0.743993899632863,[O-][N+](=O)c1cc(ccc1)C(O)=O,0
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+1408,0.5315460453313023,0.2048089760253446,0.8082195521274328,0.8442404237108543,0.7333219731723898,CCCc1cc(=O)[nH]c(=S)[nH]1,0
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+839,0.5290266610928529,0.052905532968706315,0.8744728572935451,0.3146357976980555,0.9497718584146181,CC1=CC(C)(C)Nc2ccc(cc12)OCC,0
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+595,0.3816578080249804,0.03237001123808564,0.7632499989519744,0.31447507644287387,0.9495117133008447,CC(C)COC(C)(C)C,0
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+3071,0.38129756640647505,0.05046228058877,0.7939132672310636,0.6921488710821391,0.750973738105259,Oc1ccccc1CO,0
+3043,0.38430072612180677,0.05534893189603329,0.9123460946825191,0.8442398484303586,0.9537499622175355,Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1,0
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+2367,0.5327349575174276,0.08704466917812015,0.7939132672310636,0.6957017329782637,0.7510131746184592,N#Cc1ccccc1Cl,0
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+1916,0.3821562042200872,0.627790056315803,0.875358763290788,0.3156144932335916,0.9532821295200583,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0
+2594,0.5292226937313496,0.21651873813695827,0.8393558986114792,0.8444043629103855,0.7526745410611335,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,0
+2781,0.5292237502052188,0.031288996604749986,0.7869759532558636,0.8447405613659311,0.7390222738417432,OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O,1
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+3055,0.535900492947444,0.05720089490847874,0.8579897639935719,0.8446534328035682,0.7714341859933453,Oc1ccc2ccccc2c1N=O,0
+1710,0.5631412903913771,0.05345712883430659,0.8816611689368702,0.8442397607176149,0.9507447989550334,COC(=O)CCc1cc(c(O)c(c1)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
+913,0.5297194008344541,0.052319600377009334,0.8838807732539987,0.8442395671960525,0.952529348095714,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1,0
+681,0.38111417347800414,0.05039416719111206,0.7773832130211161,0.6919805063158118,0.7218136865841832,CC(CCO)CCc1ccccc1,1
+3076,0.38135070370979696,0.04966319494241617,0.7838869961866185,0.6921713196082349,0.7506133532833198,Oc1ccccc1O,1
+3100,0.5378166890131446,0.09073199161456474,0.8743195212088075,0.9946942275981234,0.7835158647012039,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+262,0.3833312089744769,0.05177055237697026,0.8229284651304064,0.8442389794640381,0.7634236210324709,CC(=O)COc1c(C)cccc1C,1
+2275,0.38166554599731883,0.08735539357715433,0.8146125833987398,0.31471671189205463,0.7274639668579398,Clc1ccc(cc1)Oc1cc(Cl)ccc1,0
+2354,0.5329307456089634,0.20842078088760663,0.8658776195396457,0.8454656007024117,0.9559631541109798,N#Cc1c(cccc1C#N)S(=O)(=O)CCCS(O)(=O)=O,0
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+17,0.38166636223893313,0.22680921123186054,0.8879290484673307,0.314710941864081,0.7840783621119597,Brc1c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
+2208,0.27851132359257535,0.09309665851510773,0.7913175377868519,0.0789067557678639,0.7718327998651193,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0
+2939,0.548950343031505,0.03328858158643444,0.7913175377868524,0.8446534022378211,0.7367454729002644,ON(N=O)C1CCCCC1,0
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+2876,0.3842249786172993,0.009802800805829626,0.5053886176234343,0.8443249112214808,0.4853637691151766,OC=O,1
+3097,0.537818276227978,0.09323586217658403,0.7773832130211163,0.9946940338462196,0.9506939744230114,[O-][N+](=O)C(Cl)(Cl)Cl,0
+932,0.38111597160858635,0.028551465672016885,0.6603220506568478,0.691966094073954,0.7142801443688657,CCC(C)O,1
+1216,0.5305240222835486,0.034266690774596986,0.7074525425520781,0.8444722982521864,0.5312274054587333,CCCCCCCCCCCCCCCCCCN=C=O,0
+1789,0.9942771549356779,0.05144846967546812,0.8749761726187515,0.9946917892385527,0.7687584476300844,COc1[n]c([n]c([n]1)OC)C1C(=O)Nc2c(F)cccc21,0
+2715,0.38485851287968886,0.3213903699748371,0.8363648998402217,0.8439871312803828,0.952458542461142,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0
+304,0.5290941277672885,0.05068737460201561,0.815400180702732,0.8442395579941764,0.7510099434564822,CC(=O)OC1CCC(CC1)NCc1ccccc1N,0
+700,0.9947544307488814,0.0864948294634379,0.7147274373120511,0.9950959493212981,0.9492832493463869,CC(F)(F)Cl,0
+1008,0.3832856203648829,0.033879938183872416,0.7297649316130724,0.8443211009729261,0.7161169457016047,CCCCC(CC)C=O,1
+457,0.3842965827292453,0.036327392581280316,0.8177359608420409,0.8442394363610239,0.9510152747315357,CC(C)(CO)C(=O)OCC(C)(C)CO,0
+2179,0.2765390306378701,0.08704116767731312,0.7838869961866185,0.12561609526244286,0.7506133532833198,Cc1ccccc1Cl,0
+2328,0.9952327122536464,0.03993428411083111,0.8876950099628874,0.9955198842845938,0.9728275944690643,N#CC1=NC(N=C1C#N)(C(O)=O)C(F)(F)F,0
+1577,0.5297209102155964,0.9995789871801917,0.9031917514627149,0.12985504407609824,0.953715156048757,CN(C)C(=S)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
+2333,0.5327349464093105,0.03262432375436597,0.6797461866305622,0.8442422958346538,0.7179525790231186,N#CCC(O)=O,1
+2271,0.2767272524808275,0.08754532774198415,0.7755101766658687,0.12145554101546283,0.7226892769871818,Clc1ccc(Cl)cc1,0
+1436,0.5295142156590398,0.02184622472140807,0.7336251309521544,0.692139469127691,0.7160895807075218,CCN(CCO)CCO,0
+2481,0.5286367020684537,0.5963997573114976,0.8839987113294344,0.844408194541634,0.7847896332108293,Nc1c(I)c(c(I)c(c1I)C(O)=O)C(O)=O,0
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+1043,0.38132631101507686,0.03043697147296831,0.7108120856272898,0.6921408389104793,0.7151910065612216,CCCCC(O)CO,1
+2253,0.27726163424173933,0.09022937902828004,0.8800910169721599,0.12575077467221665,0.78316845306638,Clc1c2ccccc2c(Cl)c(Cl)c1Cl,0
+2812,0.9944445065156637,0.22477084805738812,0.8427688819076388,0.9948490383486899,0.7682267496695409,OC(=O)c1c(F)cc(Br)cc1F,0
+2957,0.534360455057934,0.20943438268972314,0.8761987533540235,0.8467984377140643,0.9576932152767756,OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(O)(=O)=O)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1)Nc1[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]c([n]1)Oc1ccccc1,0
+1381,0.3812367055788197,0.9994802022788603,0.8812189614114712,0.3143453584234903,0.9502019159670397,CCCC[Sn](CCCC)(CCCC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0
+2883,0.9957730694239388,0.03144965283586182,0.8949715421741454,0.9960491759612744,0.9817680944939461,OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0
+218,0.5611329371202483,0.08748111760288713,0.8555080736754093,0.8447362482488059,0.7560075776099745,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccc(C)cc1C)C(C)=O)C(=O)Nc1ccc(C)cc1C,0
+187,0.5286333667873433,0.042556895418920326,0.7447345932884528,0.844239088416324,0.7394767448918431,CC(=C)C(=O)OCCN,1
+1539,0.018704007178335758,0.2019264791818008,0.5782266431315041,0.08955593980540869,0.4990038092811717,CCSC,0
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+2720,0.38573270372772406,0.3216223437193569,0.8721216918661923,0.8441511173706076,0.9528304554696434,O=P(Oc1ccccc1)(Oc1ccccc1)OC1COC2C1OCC2OP(=O)(Oc1ccccc1)Oc1ccccc1,0
+438,0.3840472190819506,0.20393658504043383,0.8424275225476665,0.8440049129259912,0.9507102131030357,CC(C)(C)c1ccc(cc1)OC1CCCCC1OS(=O)OCC#C,0
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+2429,0.5288059238952729,0.031794873036078086,0.6903736904571112,0.3896437899178766,0.5190842506542316,NCCCCCCCCCN,1
+1802,0.5290356789902293,0.08704783723892184,0.8671232923932222,0.8442395361560373,0.761079737230682,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(cc1Cl)OC,0
+445,0.38184839421552574,0.03807688753291144,0.8497044251402608,0.31468108833271813,0.9520450364697417,CC(C)(C1CCCO1)C1CCCO1,0
+1435,0.5295140777966574,0.022065383533026894,0.7249206970623792,0.6919802985918531,0.7160780534422664,CCN(CCO)CC,0
+1535,0.5607821538754929,0.058237277638162555,0.8841087289945266,0.9946950171947015,0.77649885654141,CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccccc2[N+]([O-])=O)c1O,0
+1855,0.5286361706418718,0.05001168775426784,0.8154480320266533,0.38953866988296315,0.7514398633363715,COc1ccc(cc1N)OC,0
+1773,0.5310967462722749,0.08850002435645143,0.8204046336434809,0.8442390792079988,0.7511517064187454,CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1,0
+2514,0.5288106756745927,0.20829053875706394,0.8670961981668968,0.845137553837709,0.9569724290674818,Nc1cc(ccc1)S(=O)(=O)c1cc(N)ccc1,0
+499,0.05292409811125598,0.05309926991369884,0.8914135871341097,0.12898112047282836,0.9732205760072247,CC(C)(c1ccccc1)C(C)(C)c1ccccc1,0
+256,0.38349081200603985,0.03294288212465024,0.7147274373120511,0.8444030350254332,0.7204456821891979,CC(=O)CC(C)=O,1
+303,0.3842556580006349,0.039289235821429735,0.8315304356468198,0.8442393573090075,0.9506757146891175,CC(=O)OC1CCC(CC1)C(C)(C)C,1
+1603,0.5484429369340846,0.0067815050219857675,0.6603220506568478,0.8446530790927378,0.714319065306224,CN(C)N=O,0
+2618,0.5294282222796363,0.20132156713075938,0.8482184723520141,0.8444034866740788,0.9495187919284075,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,0
+260,0.3833092775442153,0.05063151339267885,0.79086554738425,0.8442390629765859,0.7232655667381946,CC(=O)CCc1ccc(O)cc1,1
+2318,0.9947533370283836,0.0034553896033511777,0.5053886176234343,0.9951160398561665,0.47833658529937917,FCF,0
+560,0.03736017831283722,0.03748383558821916,0.7679607448629481,0.0934860626550402,0.94951571643743,CC(C)CC(C)(C)C,0
+874,0.5456178602020443,0.053664819613125025,0.9525397193429607,0.8447398378469786,0.9822563683311909,CC1CCC(C(C1)C1(Nc2c(C(O)=O)c(C#N)c(OC(=O)N(CC(=O)OCC)CC(=O)OCC)[n]2N1)c1ccc(cc1)C(C)(C)C)(C(C)(C)C)C(C)(C)C,0
+993,0.04158835022299989,0.04172600219117667,0.8325103830431395,0.24377782404583773,0.7371892610579419,CCCC1CCC(CC1)C1CCC(CC1)C=C,0
+540,0.3812943214245661,0.03746646881437116,0.8177359608420406,0.6921327261038438,0.9509092000249583,CC(C)C(O)C(C)(C)CO,0
+1282,0.5286330148137193,0.031414457552915,0.6797461866305619,0.38947796100776966,0.5174982171112961,CCCCCCCCN,1
+1919,0.5324051556702734,0.04168820571755871,0.8684001319107812,0.844600104444521,0.7833564506914518,C[n]1c(=O)c(NC=O)c(N)[n](C)c1=O,0
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+2978,0.5302573665249399,0.22477387552083272,0.896552011181187,0.8444042163395531,0.7774659443515357,Oc1c(Br)c2ccccc2[n]c1C1C(=O)c2ccccc2C1=O,0
+987,0.5358983857023976,0.02997486464537119,0.7038691215554549,0.8446530011319473,0.7152286607670236,CCCC(C)N=O,0
+1698,0.3842915413489836,0.038668791252001955,0.6903736904571112,0.8442390128893085,0.7188462495534423,COC(=O)C=C,1
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smi-ted/finetune/moleculenet/biodegradability/valid.csv

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+1648,0.5327971619334244,0.08779693304282443,0.8862834991423677,0.6957030630568856,0.7724433397441423,CN1CCN(CCCOc2cc3[n]cc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1,0
+472,0.3811186024485145,0.04050511391625328,0.7412843120626681,0.6919597461471978,0.9495170672233672,CC(C)(O)C=C,0
+1746,0.5297238160791582,0.04170163222935924,0.8887445220113731,0.8444070499791654,0.9523795531933911,COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O,0
+2555,0.538110635426166,0.05020484729963609,0.8354260897874758,0.9948527946864063,0.7578144314138742,Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,0
+2654,0.5290419813355847,0.05821816934219587,0.8936535599160926,0.844403708107107,0.7775961362098971,O=C1NC(=O)c2cccc3cccc1c32,1
+2004,0.38349015485345594,0.2021983897565796,0.886222282016387,0.8444036697553103,0.7801629670224384,Cc1cc(Cl)cc2S/C(=C3\Sc4c(C\3=O)c(C)c(Cl)cc4Cl)/C(=O)c12,0
+2497,0.5286358052636948,0.08849324501737582,0.8025770095358823,0.38953827088840143,0.7510724973590708,Nc1cc(Cl)c(Cl)cc1,0
+2977,0.3843391736080828,0.22539147844642937,0.9554409284799221,0.8442401153733508,0.953855669845254,Oc1c(Br)c2Oc3c(cc(Br)c(O)c3Br)C3(OC(=O)c4c3c(Cl)c(Cl)c(Cl)c4Cl)c2cc1Br,0
+1774,0.5289468059125477,0.32301049722861636,0.799089567606983,0.8443191211808223,0.9524458315468559,COP(=O)(NC(C)=O)SC,1
+2003,0.5286358568622318,0.08703898309480573,0.824527572575494,0.3895370624374557,0.7635484990364546,Cc1cc(Cl)c(N)c(C)c1,0
+2640,0.5303043145293418,0.054916929366549905,0.9000930539403068,0.8444038170802881,0.768482932572318,O=C1CN2C3CC1CC2CC(C3)OC(=O)c1c[nH]c2ccccc12,0
+1508,0.5607839320164576,0.08704922052022634,0.8491191786787984,0.9946949024844571,0.7534449120243253,CCOCCOC(=O)Nc1cc(ccc1/N=N/c1ccc(cc1Cl)[N+]([O-])=O)N(CC)CC,0
+2484,0.9944493531172931,0.209117645949626,0.9139504630573198,0.9948551315327718,0.9571433656159335,Nc1c2c(C=C(C(/N=N/c3cc(ccc3S(O)(=O)=O)Nc3[n]c(F)[n]c(F)c3Cl)C2=O)S(O)(=O)=O)cc(c1/N=N/c1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O,0
+794,0.38428571636075626,0.03659484248863104,0.8213661929830652,0.8442391603146253,0.9509119214367554,CC1(C)COC(=O)C1O,1
+1864,0.3818000447428047,0.05703552946699386,0.8451190867984817,0.3150862209591575,0.7656153756493514,COc1cccc2ccccc21,0
+2220,0.2784419001748182,0.09215275956201024,0.9356969774444139,0.07186185681403892,0.9830045409505208,ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl,0
+894,0.3844712756740307,0.02870897666769462,0.8125673404856333,0.8442393292721475,0.7216293114458233,CC1OC(CC(C)O1)OC(C)=O,1
+3034,0.38130023395486967,0.05390957965952098,0.827749237403418,0.6921576318289625,0.7426186356494728,Oc1ccc(cc1)-c1ccc(O)cc1,0
+1199,0.03603871669864267,0.03615800010992187,0.7108120856272898,0.08983705849225823,0.5250157035572471,CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,0
+557,0.5302543951526602,0.04870004270954098,0.8578294468364618,0.844239576615549,0.7702335826978544,CC(C)C1OCc2c(OC(C)=O)c(C)[n]cc2CO1,0
+1127,0.032472908066982775,0.03258038912078437,0.6903736904571112,0.08980882987699909,0.5190842506542316,CCCCCCCCCCC,1
+2162,0.38558648688809516,0.3216243372099749,0.8737664218487112,0.8441514775447001,0.952838695093315,Cc1cccc(C)c1OP(=O)(Oc1cc(ccc1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C,0
+3035,0.381120831201633,0.053798372122259575,0.8218002470675331,0.6919974888905921,0.7425331526653628,Oc1ccc(cc1)-c1ccccc1,0
+792,0.037750295544211054,0.037875244056309154,0.799089567606983,0.09103700489313785,0.9497386105545298,CC1(C)CCCCC1,0
+3139,0.5380983749051507,0.049790166884947695,0.8142223601261476,0.9948527154327409,0.742173839281851,[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,0
+1749,0.3842828580098385,0.009992576546100196,0.5782266431315041,0.8443213874716773,0.5025861449550919,COC=O,1
+1438,0.9970196549106647,0.2078617205644635,0.9524495308354705,0.9972110825789415,0.9932762075801675,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+381,0.5290240001435698,0.032292406180261746,0.7547488632744727,0.6919803077920338,0.9495113134354192,CC(C)(C)NCCO,0
+2117,0.9952322938094995,0.05166778310975034,0.8247940899966493,0.9955197960193027,0.9506997845701668,Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F,0
+3090,0.5315777626069411,0.20066435654848763,0.8142774841480539,0.2425347004084156,0.7550084067586456,Sc1[nH]c2ccccc2[n]1,0
+1956,0.5381010439684135,0.052864206451152695,0.890997495658716,0.9948531028395708,0.9507432597985654,Cc1c(cc(c(OC)c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,0
+1679,0.9966932090009353,0.20785539902480443,0.9446836828053655,0.9969038012001421,0.9923269127206709,CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+289,0.5290342046506709,0.04944810210911571,0.7773832130211165,0.8442390138480331,0.7229820367401687,CC(=O)Nc1ccccc1,1
+1849,0.5286376196476716,0.05587281415450773,0.9140226344888392,0.8444042682544899,0.7810374744505556,COc1ccc(cc1)Oc1cc(O)c2c(C(=O)c3ccccc3C2=O)c1N,0
+1843,0.3827299458766875,0.050453429000812344,0.8142223601261473,0.3159044200771006,0.7400629666285128,COc1ccc(cc1)C(OC)OC,1
+2417,0.5288245068819695,0.033843735080457904,0.7838869961866185,0.3896237120994135,0.7363280356153419,NC1CCCCC1N,1
+1744,0.5290322790207371,0.03878998608182943,0.7476680037448915,0.8442389701842572,0.718983386109953,COC(CNC(=O)C=C)OC,0
+968,0.3832857214086691,0.04380253972080361,0.7297649316130724,0.8443211574263774,0.7227097987878569,CCC/C=C(/CC)\C=O,1
+1230,0.3842777998209983,0.053942613698196196,0.8849420264756079,0.8442399953317354,0.9511576142547524,CCCCCCCCCCCCCCCCOC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+2278,0.5290270955852394,0.08775868929981173,0.8329658638657343,0.16557566763882173,0.7634915069681083,Clc1cccc(Cl)c1Nc1ccccc1,0
+1371,0.38189443564721826,0.04967030479277651,0.8112737051221689,0.3148880757105187,0.7513429150180987,CCCCOc1ccccc1OCCCC,0
+2831,0.3847700118892794,0.04436496149922531,0.7919275391936172,0.8444078932509567,0.7442822097110031,OC(=O)c1ccc(o1)C(O)=O,1
+687,0.3811144320763149,0.03682869219715479,0.7809613875607911,0.6919805751662662,0.7367326838803073,CC(CO)C1CCCCCCCCCCC1,1
+1305,0.02998535486087328,0.5960499956016998,0.6603220506568479,0.08956864862574934,0.5146261173731113,CCCCCCI,1
+2479,0.5286365290060573,0.5963998635618255,0.8839987113294344,0.844403144917474,0.7847896332108295,Nc1c(I)c(c(I)c(c1I)C(=O)Cl)C(=O)Cl,0
+2804,0.3845783686059443,0.21647570457348297,0.714727437312051,0.844407692056016,0.7183245568292197,OC(=O)CSSCC(O)=O,0
+2536,0.5288091262380883,0.049862765232734696,0.7755101766658687,0.3897072803211007,0.7226892769871818,Nc1ccc(N)cc1,0
+2525,0.5290925828266757,0.051699973963885815,0.799089567606983,0.6919666496791481,0.7396613550838601,Nc1ccc(CCNCC(O)c2ccccc2)cc1,0
+189,0.5295145857043235,0.04258106654330107,0.7581748344525457,0.8442391961757152,0.7394892061693857,CC(=C)C(=O)OCCN(CC)CC,1
+2058,0.5290364231056555,0.05068734156510124,0.798120891971273,0.8442392818371605,0.7269435912337657,Cc1cc(ccc1)NC(=O)OC,1
+1620,0.5300936912712535,0.021342196167036476,0.7447345932884528,0.11141701848070348,0.7157778808811182,CN(CCN(C)C)CCN(C)C,0
+1532,0.38165914459111905,0.04932857162332499,0.7679607448629481,0.3146348681198381,0.7217549317837708,CCOc1ccccc1,1
+3021,0.3811204102175827,0.22477033064472335,0.7755101766658687,0.6919972649927283,0.7226892769871818,Oc1ccc(Br)cc1,0
+1859,0.5296180334781693,0.05339387414532959,0.9518509806936286,0.6919667710596591,0.953744355520322,COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,0
+882,0.3832938253134821,0.05005231057934689,0.8542466869103152,0.844239056204976,0.9509909115998235,CC1CCCC(C)(C)C=1/C=C/C(C)=O,1
+817,0.3816582875738206,0.05527962364272959,0.9707056126032721,0.6924466598015938,0.9741251958541447,CC12CCC3C(C1C1CC1C2(O)C#CCO)C1CC1C1(O)CC(O)CCC13C,0
+2120,0.38329354092250645,0.05160721668238677,0.799089567606983,0.8442388955497586,0.7409308013048543,Cc1ccc(cc1)C(C)=O,1
+109,0.38503362109222294,0.040026887397780875,0.8274701742865705,0.8445689364235067,0.9501939327991675,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,0
+2103,0.27673484926325065,0.08774183396801127,0.8025770095358823,0.1181356853300182,0.7510724973590696,Cc1ccc(Cl)cc1Cl,0
+2928,0.3812907261240053,0.20166675442515697,0.6603220506568479,0.6921392866229593,0.5146261173731113,OCCSCCO,0
+3048,0.38425496417269933,0.08702976774052035,0.8192404277822304,0.8442424707997724,0.7516018825217341,Oc1ccc(cc1Cl)C(O)=O,0
+704,0.5286343642631022,0.050425415489118774,0.8043809153280223,0.6919663095378157,0.7467594255110143,CC(N)C(O)c1ccccc1,0
+1952,0.5327437818419809,0.20495027300297014,0.8255370938562793,0.8442393681882951,0.7726511612861896,Cc1c([s]c(N)c1C#N)C(=O)OC,0
+2579,0.38461541687896483,0.22493124861661573,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,1
+399,0.5383851892850329,0.05391747464804697,0.9098166933033947,0.9950121744294589,0.9507787557035029,CC(C)(C)c1c(c(C)c(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0
+2844,0.3842348621187748,0.5960520785409613,0.8102092561173374,0.8442422992047047,0.7571942322242586,OC(=O)c1ccccc1I,0
+2293,0.9948570105784706,0.09047021612477729,0.8229284651304061,0.9951947510152026,0.97193561082925,FC(F)(Cl)C(F)(Cl)Cl,0
+3013,0.38605773293068246,0.2081942458087062,0.8807003227707829,0.8454685803647142,0.9560246143396295,Oc1cc2ccc(cc2cc1S(O)(=O)=O)S(O)(=O)=O,0
+1960,0.5533079668416616,0.04118096426461598,0.7103878615003509,0.24693459628711398,0.7209332760645926,Cc1c[nH][n]c1,0
+1076,0.3832932579292505,0.032629280965000174,0.7009941500159825,0.8442388134798529,0.7179525296618866,CCCCCCC(C)=O,1
+1650,0.5296159727310039,0.02102463942580929,0.7508222412764073,0.3145504700731563,0.7152030705211436,CN1CCOCC1,1
+2230,0.27652185063025714,0.22473894170047293,0.6189721174939864,0.03422103913248384,0.5076207192431794,ClCCCBr,0
+721,0.5286329805066785,0.025792816502202942,0.6603220506568478,0.6919661404046248,0.7142801443688659,CC(O)CN,1
+244,0.5292228686731972,0.05513907019320591,0.8549796593889599,0.8447334038710732,0.7535928514348541,CC(=O)CC(=O)Nc1ccc(cc1C)-c1cc(C)c(cc1)NC(=O)CC(C)=O,0
+2984,0.38112131624475465,0.08773683600470777,0.8090074830168518,0.691997182934171,0.7630870132144979,Oc1c(Cl)cccc1Cl,0
+2570,0.5286357235490464,0.08702495818969214,0.7838869961866185,0.3895375619901442,0.7506133532833198,Nc1ccccc1Cl,0
+2742,0.5341302402834369,0.08517656447590072,0.8627523362794598,0.8445709260850724,0.7837942662269795,O=c1[n](Cl)c(=O)[n](Cl)c(=O)[n]1Cl,0
+2547,0.5320791496910675,0.20787499316011193,0.8470375039289094,0.8451377103767013,0.955840810219553,Nc1ccc(cc1)S(=O)(=O)Nc1[n]ccc[n]1,0
+2709,0.38361186791553736,0.04298070288392286,0.7319513482760182,0.8443211217768274,0.7218031548308174,O=Cc1ccco1,1
+2297,0.9952314685584351,0.09001102513165377,0.7773832130211163,0.9955181429993556,0.9506679021275812,FC(F)(F)C(Cl)Cl,0
+502,0.5607815478988134,0.20474784477248897,0.714727437312051,0.3895404155659301,0.7181873329757136,CC(C)/N=N/C(N)=S,0
+2840,0.38423473810154096,0.05034729023027329,0.7840535964297177,0.8442422729774821,0.740838699690153,OC(=O)c1ccccc1,1
+2606,0.9944445111933207,0.052823504834183244,0.834234945949116,0.9948490222702326,0.7500994094172589,O=C(c1ccc(F)cc1)c1ccc(F)cc1,0
+850,0.38328590647226557,0.043477529485837496,0.9225806567269178,0.844321195209278,0.9520815962295412,CC1C2CC(CC1C=O)C2(C)C,0
+458,0.38129235426032126,0.03473464313044444,0.7632499989519741,0.6921394873298191,0.9497363567325201,CC(C)(CO)CO,0
+2352,0.5327350912198585,0.08777921884509271,0.8177359608420409,0.6957017677054981,0.7634437551945222,N#Cc1c(Cl)cccc1Cl,0
+1303,0.38111372810362987,0.03082088626753493,0.6716240987153574,0.6919802880989787,0.5163127876366326,CCCCCCCO,1
+1046,0.3842362200020304,0.04340585344576725,0.712286280751587,0.8442425821416699,0.717957729256402,CCCCC/C=C/C/C=C/CCCCCCCC(O)=O,1
+2679,0.5305491562015683,0.05473977229208393,0.8668313084563399,0.8444043976367843,0.7672980226864329,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21,0
+682,0.3816581165689219,0.0866166746666645,0.7412843120626684,0.3144421742908482,0.717711553631657,CC(CCl)OC(C)CCl,0
+1341,0.5292086354101562,0.036520929248510636,0.8603427368612655,0.1645867249497359,0.9512067025986718,CCCCNC1CC(C)(C)NC(C)(C)C1,0
+2578,0.38461541687896483,0.22493124861661573,0.7284842576676854,0.8444033954686192,0.7192211301759726,O=C(CBr)OC/C=C/COC(=O)CBr,0
+1601,0.5297180829962631,0.050182793649538815,0.7773832130211165,0.12811580045038942,0.7224972492255087,CN(C)Cc1ccccc1,0
+1607,0.529720806958458,0.05072520909378314,0.8177359608420413,0.8442423742759435,0.7433822625585251,CN(C)c1cc(ccc1)C(O)=O,0
+1313,0.3817281672593773,0.030119206037249657,0.6857759541504093,0.6919803963073115,0.5183852403499001,CCCCCCOCCO,1
+3072,0.3813005034532506,0.052576296237230535,0.8268824852955345,0.6921576300914588,0.7526350878163443,Oc1ccccc1Cc1ccccc1O,0
+962,0.528634154658528,0.0324217605749359,0.7573129646212715,0.6919662190300379,0.7363217402314922,CCC(N)C(O)CCCC,1
+1186,0.38171193199641573,0.034652180366820384,0.7532516864343913,0.31456317930872313,0.7165286345766957,CCCCCCCCCCCCCCCCCCC1CO1,1
+1997,0.3856187909425248,0.04761941050320945,0.8198423291389122,0.844241046865893,0.9495179712687033,Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1,0
+1812,0.5286343543373859,0.05065659824228852,0.8073232647111367,0.38943527198124817,0.7400834077930211,COc1cc(ccc1)C(C)N,0
+378,0.530547482977572,0.05526254196935737,0.8720728890188892,0.8447367084207549,0.949527202618847,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2[n]1,0
+1615,0.5297202684118063,0.049460576784226884,0.7840535964297177,0.12840540494626032,0.7392793567882662,CN(C)c1ccccc1,0
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+2561,0.5286364996853532,0.05516289208581748,0.8999661188666285,0.8444032532878802,0.7745844094636185,Nc1cccc2c1C(=O)c1ccccc1C2=O,0
+1439,0.9966949022827527,0.20786114416836593,0.9473713547211209,0.996905786263705,0.9923997541472142,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2381,0.5608003082824791,0.014404504556838005,0.714727437312051,0.8444039348273116,0.718827112682227,NC(=O)/N=N/C(N)=O,0
+2236,0.3816536715712866,0.08659930549811268,0.6603220506568479,0.3145503144965611,0.5146261173731113,ClCCOCCCl,0
+466,0.38111866011233,0.05369884780870304,0.7412843120626681,0.6919598662720243,0.9495281584330466,CC(C)(O)C#C,0
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+2065,0.537815758826973,0.05067103643550874,0.8015088924068288,0.9946941377339127,0.7415013020806622,Cc1cc(ccc1)[N+]([O-])=O,0
+2202,0.2780133839886365,0.09091959937735644,0.7632499989519741,0.02831613262537358,0.9497363567325201,ClC(Cl)(CCl)CCl,0
+2818,0.3843017056341771,0.051162288767731545,0.8372757053862885,0.8442427827207595,0.7637812884673018,OC(=O)c1cc(O)c(O)c(O)c1,1
+1645,0.9942772836493248,0.05604868562564319,0.9214706909675625,0.9946920825207699,0.786320890573352,CN1CCN(CC1)c1c(F)cc2c3c1OCC(C)[n]3cc(C(O)=O)c2=O,0
+2730,0.38479542665069744,0.20829304933551834,0.880487633680706,0.8451375584279763,0.9570016640298089,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1,0
+2759,0.3842364276152601,0.09341631963384167,0.7773832130211163,0.8442421341659045,0.9506939744230114,OC(=O)C(Cl)(Cl)Cl,0
+1389,0.38328600950506964,0.051389100225284146,0.794876259107552,0.8443212625710932,0.7235625178441566,CCCCc1ccc(C=O)cc1,0
+663,0.5302530529784621,0.04789531648473094,0.8554403030275223,0.24323072789225972,0.75905582038268,CC(CC)C1CCCc2ccc[n]c21,0
+2350,0.5329289175258003,0.09016715456943936,0.8715855462676202,0.6958809401367438,0.7823415903742933,N#Cc1c(C#N)c(Cl)c(Cl)c(Cl)c1Cl,0
+310,0.3842550726216296,0.0472983165141152,0.9159956760621707,0.8442393919987943,0.952082478589505,CC(=O)OCCC1=CCC2CC1C2(C)C,1
+1467,0.3847599913016122,0.025351912804549126,0.7600258115027632,0.8444261106909072,0.7398665974183487,CCOC(=O)C(=O)OCC,1
+2633,0.5303841743355879,0.033153580669942784,0.8068083872365254,0.8447332776392851,0.7483264035940949,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,0
+722,0.5297180588260821,0.025905740123697618,0.7147274373120511,0.6919661778317399,0.7168094581176356,CC(O)CN(C)C,1
+2388,0.5286442637465885,0.5960498968253198,0.6603220506568478,0.8442392546029438,0.7179396955436564,NC(=O)CI,0
+1222,0.3842783076463374,0.05400035830219235,0.8813367330750288,0.8442400897686515,0.9511590800406043,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+1251,0.38483248525095304,0.32162246476043493,0.7580771391658644,0.8439915506287556,0.9519972615045977,CCCCCCCCCCCCOP(O)(O)=O,1
+2092,0.9944454256330943,0.20786246338173847,0.8672725193310946,0.99484979833748,0.9558451039725193,Cc1cc[n]2[n]c([n]c2[n]1)S(=O)(=O)Nc1c(F)cccc1F,0
+2377,0.5335921081373471,0.024517361329756127,0.6797461866305621,0.6957025350059579,0.7179525790231188,NC(=N)NC#N,0
+1886,0.004370175611434046,0.2021822365351444,0.5053886176234343,0.08874082938978986,0.47833658529937917,CSC,1
+935,0.3811214224571229,0.05389836713978946,0.8846189808686097,0.6919975872132068,0.9511515280841226,CCC(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+103,0.3842573235965778,0.039912909478390934,0.7990895676069827,0.844238934779272,0.7234035883948852,C=C1CC(=O)O1,1
+1870,0.3818714741675193,0.04963321841237178,0.7939132672310636,0.6919972882504896,0.7509737381052584,COc1ccccc1O,1
+2342,0.5329277065885081,0.03255716242933043,0.6797461866305619,0.6958802583668933,0.5200290483661527,N#CCCOCCC#N,1
+2244,0.2763556260112532,0.6266527494519112,0.8590459724725772,0.12890212657670672,0.9521083576771819,Cl[Si](Cl)(c1ccccc1)c1ccccc1,0
+2892,0.5297507439299372,0.027020467914843582,0.848043098830573,0.691980360739804,0.7373362985686006,OCC1CN2CCN1CC2,0
+419,0.05370614029570242,0.053883900554894226,0.875358763290788,0.11394717631473752,0.9514627592324997,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,0
+1939,0.5611397164644001,0.08706056865279449,0.8701290269076769,0.6957032242938199,0.7745736532057069,Cc1c(C#N)c(NCCCOC)[n]c(NCCCOC)c1/N=N/c1ccc(cc1Cl)/N=N/c1ccccc1,0
+2551,0.5378209945936234,0.04982653506758428,0.799089567606983,0.9946941514329584,0.7409308013048543,Nc1ccc(cc1)[N+]([O-])=O,0
+500,0.3811210841063466,0.05333773777697298,0.8620700753974352,0.6919976084796247,0.9521088521083824,CC(C)(c1ccccc1)c1ccc(O)cc1,0
+2338,0.5607838247746164,0.05240924381793782,0.8268237559585094,0.9946949930654319,0.7424445399095101,N#CCCN(CCOC(=O)c1ccccc1)c1ccc(cc1)/N=N/c1ccc(cc1)[N+]([O-])=O,0
+905,0.38111366554764414,0.05414084640368677,0.6603220506568479,0.691980280899243,0.5514711383581422,CCC#CCCO,1
+1001,0.3850011053040836,0.03688266369008608,0.8083180828195072,0.8445693809988069,0.7400328694826473,CCCCC(CC)C(=O)OC(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC,1
+2018,0.5288092593602283,0.05110864507310042,0.8025770095358827,0.38970699413130805,0.7510724973590714,Cc1cc(N)ccc1N,0
+216,0.5611367083635423,0.08821798625438532,0.8574007463554333,0.8447372784444065,0.7594339836093579,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1cc(OC)c(Cl)cc1OC)C(C)=O)C(=O)Nc1cc(OC)c(Cl)cc1OC,0
+2394,0.5330473778191935,0.32228538450914374,0.8663433409491262,0.8444367658283438,0.9537022863417207,NC(=O)c1c[n+](ccc1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[n]2c[n]c3c2[n]c[n]c3N)C(O)C1O,1
+177,0.3842757609748637,0.042569550615870144,0.7528664876490259,0.844239234758625,0.7394896856179162,CC(=C)C(=O)OCC(C)O,1
+1185,0.38498640238035664,0.036194523171170334,0.7872657326127512,0.8444046871597626,0.7390753488458383,CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O,0
+1488,0.3846377259579805,0.3216365795695006,0.8125673404856336,0.8443194687572031,0.9524485332637458,CCOC(=O)CP(=O)(OCC)OCC,0
+2915,0.5308560376422244,0.02083991599802759,0.8229284651304064,0.6922992174448785,0.7211097846607345,OCCN1CN(CN(C1)CCO)CCO,1
+1176,0.5297686909230461,0.03457232174303165,0.7374440980424106,0.8442393159806278,0.7188716704320361,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,1
+614,0.5334597924512274,0.22477525817443506,0.9155113614471443,0.8444045379266845,0.7811304587034587,CC(C)Nc1[n]c([n]c(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)[n]1)-c1ccccc1,0
+3119,0.5607864285622495,0.05822541411312965,0.8838621650868176,0.9948543521721345,0.7764951025179943,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)c(cc2ccccc21)C(=O)Nc1ccccc1)[N+]([O-])=O,0
+2072,0.5329567134768691,0.054305667224350096,0.8398510428093514,0.695885095894031,0.7523418643847282,Cc1cc(ccc1C=C(C#N)C#N)N(CCOc1ccc(cc1)C1CCCCC1)CC,0
+1629,0.5296508269856628,0.224985834009159,0.8431689158695758,0.38953761667945264,0.7638160219046679,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0
+1062,0.3842342934038423,0.03068824128588532,0.6968077282377033,0.8442421913507192,0.7179520830122254,CCCCCC(O)=O,1
+131,0.3846174240566005,0.051709348734074734,0.8399953303283454,0.8444038040436843,0.7617484954655286,C=CCOC(=O)c1ccccc1C(=O)OCC=C,1
+545,0.0376253622139191,0.03774989721312716,0.7990895676069827,0.09145936707889071,0.7363643014274247,CC(C)C1CCC(C)CC1,1
+3001,0.38135132610076283,0.08701438842191073,0.8025770095358827,0.6921713842624702,0.7510724973590714,Oc1cc(Cl)ccc1O,0
+2717,0.3848549008949238,0.32139389040057226,0.8491244195015933,0.8439873917880845,0.9527108828467666,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,0
+1635,0.5298161986580836,0.21715100529308484,0.8218568685695645,0.12933986106327836,0.7487686409044135,CN(c1ccccc1)C(=S)SSC(=S)N(C)c1ccccc1,0
+2738,0.9944457527717732,0.05415779234124246,0.8660304243038277,0.9948499771740364,0.7756939260916041,O=c1[nH]c2ccccc2[n]1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
+70,0.5326081966246843,0.03491216261424801,0.7840535964297177,0.257497126335579,0.7166873768854154,C1CCCCC1N=C=NC1CCCCC1,0
+1700,0.53273501816046,0.03260949402615926,0.7038691215554551,0.8442391221403147,0.7188221189498749,COC(=O)CC#N,1
+2950,0.9952315958698614,0.2078776439247651,0.8229284651304061,0.9955192640364103,0.9744897266172611,OS(=O)(=O)C(F)(F)F,0
+3161,0.5305419759000141,0.034064488407553106,0.7147274373120511,0.2451561244368546,0.5443637495622906,c1c[n]cc[n]1,1
+1914,0.5321684665305577,0.6261796387476297,0.8162179722764126,0.31788714064015444,0.9499689364194012,C[Si](O/N=C(\C)/CC)(O/N=C(\C)/CC)O/N=C(\C)/CC,0
+2910,0.548363727054904,0.02006710154090008,0.7336251309521544,0.8446534798885645,0.7161276234807809,OCCN(CCO)N=O,1
+2499,0.528636507095579,0.20790483483652633,0.8563066697468785,0.8451421444736289,0.9556469125798706,Nc1cc(Cl)c(Cl)cc1S(O)(=O)=O,0
+44,0.3832855504347128,0.04370199647377038,0.7038691215554547,0.8443210963248231,0.7218820276688942,C/C(/C=O)=C\CC,1
+3110,0.5378160832328662,0.08756085279785436,0.8237376475388088,0.9946941581264983,0.7575466554354704,[O-][N+](=O)c1cc(Cl)ccc1Cl,0
+2609,0.3832929232509459,0.052617320975088366,0.824527572575494,0.8442388872781625,0.7500057292153464,O=C(c1ccccc1)c1ccccc1,0
+731,0.3813260268401524,0.02559299254428271,0.6603220506568478,0.6921406855391792,0.7142801443688659,CC(O)CO,1
+2690,0.5305258410712788,0.0877317246097642,0.8126688398149718,0.8444719983142333,0.7514571512179783,O=C=Nc1ccc(Cl)cc1Cl,0
+3162,0.5317570912054217,0.05797311135556604,0.878320386223002,0.24547857706747536,0.7752613573104749,"c1c[n]ccc1C1C2C=CC(N=2)=C(C2C=CC(N=2)=C(C2C=CC(N=2)=C(C2C=CC=1N=2)c1cc[n]cc1)c1cc[n]cc1)c1cc[n]cc1 |c:32,t:13,20,27|",0
+2590,0.5297071477370867,0.08864191694952961,0.8216834707756837,0.8442392722629832,0.751138477286892,O=C(Nc1cc(Cl)c(Cl)cc1)Nc1ccc(Cl)cc1,0
+1170,0.09280023594468578,0.22474077670009684,0.7038691215554547,0.08957622797876799,0.521665951856624,CCCCCCCCCCCCCCCCBr,1
+1583,0.5297198072962201,0.04108946128685692,0.909513646459693,0.11049115154414316,0.951356046055928,CN(C)C12CC3CC(C1)CC(C2)C3,0
+1771,0.38198715050808385,0.05448054472418129,0.8331327119763005,0.3151987452335806,0.7426342278465698,COCc1ccc(cc1)-c1ccc(COC)cc1,0
+2087,0.5305508216849577,0.20827052298507548,0.8658643289161463,0.8442398057120954,0.7595535491458354,Cc1cc2[n]c3[s]c(=O)[s]c3[n]c2cc1,0
+944,0.38328617121948927,0.047274588134483375,0.8407659829295041,0.8443212981912012,0.9520812650299374,CCC(CCC1CC=C(C)C1(C)C)C=O,0
+1979,0.5302528768441559,0.04723805102993256,0.7773832130211159,0.24325174063996466,0.7259847540257781,Cc1cc(C)[n]cc1,1
+300,0.3843207304388412,0.0433219203602111,0.7259637078370496,0.8444495830266876,0.721930726912237,CC(=O)OC/C=C(\C)/C=O,1
+2320,0.9941535550154268,0.9995200493314702,0.8899341326973828,0.9946386163613021,0.9534897971398523,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0
+699,0.27781740007042766,0.09004402957626251,0.6189721174939861,0.08875427727612664,0.7133708240361367,CC(Cl)Cl,0
+2653,0.5290422806380768,0.09016109992533072,0.8885307024024707,0.8444036689034686,0.7850333901687659,O=C1NC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,0
+3074,0.9942766085957211,0.049607296772764986,0.7838869961866185,0.9946913198211582,0.7506133532833198,Oc1ccccc1F,0
+285,0.5291038520469744,0.05401439081725634,0.8320144381355882,0.8442392750967374,0.7426457688221052,CC(=O)Nc1ccc(cc1)-c1ccc(N)cc1,0
+2069,0.5611245212419722,0.0526541821221122,0.8298746728178429,0.8442400437033499,0.7515614838116579,Cc1cc(ccc1/N=N/c1ccc(cc1)NC(=O)OC)/N=N/c1ccc(O)cc1,0
+2382,0.5327433529702401,0.22632083648660795,0.7939132672310637,0.8442394931842163,0.9509357352538753,NC(=O)C(Br)(Br)C#N,0
+2332,0.5327352431658339,0.08704581008486545,0.8171609956817487,0.8442389376724189,0.7573167964934748,N#CCC(=O)c1ccccc1Cl,0
+2025,0.3813026194220055,0.0508768593446558,0.799089567606983,0.6921577300717172,0.7306881852934718,Cc1cc(O)cc(O)c1,0
+879,0.045909325236591636,0.04606127906362972,0.799089567606983,0.24229170953651705,0.7381700789601012,CC1CCC(CC=1)C(C)=C,1
+1169,0.3849864318042595,0.04236249445151302,0.7872657326127512,0.8444047034856967,0.7391049428662613,CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O,0
+3127,0.5378159437611942,0.0864019618857898,0.8043809153280218,0.994694160201893,0.7409377065518148,[O-][N+](=O)c1ccc(CCl)cc1,0
+469,0.38337227892608006,0.05095082383327648,0.8369097912437028,0.8442391979926018,0.9507145364521612,CC(C)(O)C(=O)c1ccc(cc1)OCCO,0
+1924,0.5323157316332865,0.05366348740975252,0.8688496840899772,0.8445709801784627,0.7727665913744086,C[n]1c2ccc(cc2[n]c1CNc1ccc(cc1)/C(/N)=N/C(=O)OCCCCCC)C(=O)N(CCC(=O)OCC)c1cccc[n]1,0
+2294,0.9950990442634424,0.0874056468785317,0.8229284651304061,0.9954167349557193,0.97193561082925,FC(F)(Cl)C(F)(F)Cl,0
+2027,0.3811204717825496,0.051826098009916666,0.8025770095358827,0.6919973110031127,0.7510724973590714,Cc1cc(O)ccc1C,1
+639,0.05169507735570278,0.05186618126112352,0.8142223601261476,0.12150048603026023,0.7406457712799687,CC(C)c1ccc(cc1)C(C)C,0
+16,0.09793635561677627,0.2268120189375939,0.8790682847629216,0.0850604058793207,0.7838079518307978,Brc1c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br,0
+3081,0.5297101812130256,0.22890275147694927,0.7977685408761348,0.0965365162880377,0.7392220654187369,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,0
+1031,0.5378171466195516,0.05075780448822148,0.821076331312164,0.9946945493470762,0.7424067174776328,CCCCC(COC(=O)c1ccc(cc1)[N+]([O-])=O)CC,1
+633,0.05862480497889089,0.0588188453711227,0.8842431315137808,0.12275100367175543,0.7747012835902624,CC(C)c1cc2c(cccc2C(C)C)c(c1)C(C)C,0
+162,0.092671608401941,0.2247290554649783,0.35736371865602556,0.087848503637773,0.26237245419632776,CBr,0
+3086,0.5295163640933422,0.20635344441668524,0.8142223601261476,0.12898405044724534,0.738553806624658,SC(=S)N(Cc1ccccc1)Cc1ccccc1,0
+2379,0.54935522521109,0.016118237629780374,0.7147274373120511,0.994694120037076,0.7204456821891979,NC(=N)N[N+]([O-])=O,0
+3058,0.384254351004663,0.0506223232937596,0.8015088924068291,0.8442424425441237,0.7415013020806619,Oc1cccc(c1)C(O)=O,1
+2889,0.38129205337125427,0.04271960334340985,0.8645252587945733,0.6921397998968185,0.7542523329636476,OCC1CC2CC1C1CC(CC21)CO,0
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+2852,0.38111633232628295,0.08673527834776557,0.6903736904571114,0.6919660179220439,0.7151786055267784,OC(CCl)CCl,1
+170,0.5290342665579169,0.04261619190109428,0.7412843120626682,0.84423893587278,0.739475837399788,CC(=C)C(=O)NCO,1
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+2881,0.9977868951749853,0.03583048957289586,0.9563248638754558,0.9979324156908662,0.9938142964779546,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0
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+1375,0.029132027497503543,0.9995122460832835,0.8229284651304061,0.09028641538246521,0.9501932398277383,CCCC[Sn](CCCC)(CCCC)CCCC,0
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+2392,0.5286455237053023,0.09016090373209901,0.8849564208588396,0.844406123422637,0.7849042276955769,NC(=O)c1c(C(O)=O)c(Cl)c(Cl)c(Cl)c1Cl,0
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+138,0.5333804901716674,0.03961142950011076,0.8783419065757779,0.844571640096778,0.7841264438432601,C=CC[n]1c(=O)[n](CC=C)c(=O)[n](CC=C)c1=O,0
+2925,0.38206010453792016,0.04961913733849538,0.7980680668452029,0.6921400112690633,0.7235520824164746,OCCOc1ccc(cc1)OCCO,0
+2222,0.2765284877077132,0.22569156402740892,0.8627523362794598,0.02069334444605475,0.7585165083212249,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,0
+3165,0.5292114023802164,0.051991152901537496,0.8201299786797509,0.16608686739955772,0.7258949312851518,c1cc(ccc1Nc1ccccc1)Nc1ccccc1,0
+3089,0.024955321739054792,0.2023185144067729,0.7430687799144425,0.02967070225428725,0.7160918191263133,SCCSCC(CS)SCCS,0
+1252,0.38549542708334306,0.20775674905193298,0.8316647478501547,0.8451382243097774,0.9558366829760205,CCCCCCCCCCCCOS(=O)(=O)c1ccccc1,1
+343,0.5446707915756228,0.037021020759485435,0.8029889869287162,0.6958803978787222,0.950139029751972,CC(C)(C#N)NNC(C)(C)C#N,0
+1514,0.3848482357623513,0.32138883458906203,0.799089567606983,0.8439868725481241,0.9524433102666939,CCOP(=O)(OCC)OCC,0
+683,0.38485506167581995,0.32138985650917123,0.8295527151292557,0.8439870510507019,0.9524577873248055,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0
+33,0.530251584312047,0.050685701426427365,0.7840535964297174,0.24402452800632832,0.7222502676914105,C(CCc1ccccc1)c1cc[n]cc1,0
+251,0.3843227668151141,0.03113616629713728,0.7364623447481935,0.8444033312836208,0.7209278521903499,CC(=O)CC(=O)OCC,1
+1372,0.029119427417846344,0.3196483593991188,0.7508222412764074,0.09004326262747378,0.7161037268672149,CCCCP(CCCC)CCCC,0
+242,0.5290345034166744,0.05071670437801945,0.799089567606983,0.8444035074523866,0.7244993396466232,CC(=O)CC(=O)Nc1ccc(C)cc1,1
+2637,0.384252295805219,0.029905342218660647,0.7508222412764073,0.844238949718739,0.718832652129597,O=C1CCCCO1,1
+776,0.39776932603655,0.03935580362944968,0.8774974642599012,0.3295004702324539,0.9517236832296628,CC1(C)CC(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C,0
+3006,0.38130244464648744,0.04965316153298377,0.7773832130211159,0.6921576541506804,0.7259847540257781,Oc1cc(O)ccc1,1
+2617,0.5294284119071357,0.20131172640335032,0.8607798801477455,0.8444036072687737,0.9509008413638887,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,0
+2108,0.5290352913601986,0.05114648012998324,0.8281780449085463,0.8442394558037019,0.7516719365174473,Cc1ccc(O)c(c1)NC(=O)C(CCCCCC)CCCCCCCC,0
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+2537,0.529097871891004,0.055796438523206926,0.9101911475983662,0.8444037430635281,0.7787210024980628,Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O,0
+578,0.038926334506341975,0.03905517555269383,0.6968077282377034,0.24378023077794778,0.7142930888302027,CC(C)CCCC=C,1
+492,0.5295162248725105,0.05465365425732244,0.892097425369879,0.8442434353910964,0.9535815500092215,CC(C)(c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)C(O)=O,0
+780,0.5382215606723659,0.055917047916308193,0.9024009531328845,0.24994906387470797,0.9588672510969832,CC1(C)CC(CC(C)(C)N1C)N(CCCC)c1[n]c([n]c([n]1)N(CCN(CCCNc1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)c1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)CCCNc1[n]c([n]c([n]1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1,0
+1424,0.5295166691496163,0.05067334339297003,0.8142223601261469,0.8443213002402585,0.7400635843183703,CCN(CC)c1ccc(C=O)cc1,0
+3186,0.5328152199189491,0.051462238349346046,0.8427688819076388,0.3152129705895981,0.7325793004597354,c1ccccc1Oc1[n]c([n]c([n]1)Oc1ccccc1)Oc1ccccc1,0
+1015,0.5292117289576055,0.055881712509283754,0.9211361621958041,0.8444049842893837,0.7823416269708057,CCCCC(CNc1ccc(NCC(CCCC)CC)c2c1C(=O)c1c(C2=O)c(O)ccc1O)CC,0
+2808,0.38423467478202955,0.05033303402346939,0.7773832130211165,0.8442422735226598,0.7229820367401687,OC(=O)Cc1ccccc1,1
+3014,0.38112066620930296,0.056984634675240176,0.8338166908639875,0.6919974027382363,0.7542747028493066,Oc1cc2ccccc2cc1,1
+2232,0.2767058231026098,0.0866099021994659,0.6716240987153574,0.038760734796172897,0.5163127876366326,ClCCCCCCCl,0
+863,0.38329230316168506,0.04567969449806941,0.8315304356468202,0.84423874163299,0.9497485840591678,CC1CC(C)(C)CC(=O)C=1,0
+1946,0.05251612735490552,0.052689948827810695,0.8090074830168518,0.12257337105538726,0.7630870132144979,Cc1c(C)cccc1C,0
+493,0.5290278887680246,0.055773293323509276,0.868687257387876,0.16569682041921965,0.9525110705674026,CC(C)(c1ccc(cc1)Nc1ccc(cc1)C(C)(C)c1ccccc1)c1ccccc1,0
+2936,0.38111444166707553,0.08849793006090406,0.8086157884409674,0.6919804070054877,0.7510889154474752,OCc1cc(Cl)c(Cl)cc1,0
+1741,0.3818431432322851,0.02809488596137938,0.7038691215554551,0.6919802857459686,0.7151901864197918,COC(C)CCO,1
+2023,0.3855432851908711,0.20776101202394948,0.9315353859169921,0.8451392787899064,0.95695122462582,Cc1cc(O)c(C)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)cc1C,0
+2386,0.5349405041428326,0.20822043325991835,0.8715397332022339,0.8456524305255615,0.9560710327174238,NC(=O)CCN(CCO)c1[n]c(Nc2ccccc2)[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3ccccc3)[n]c([n]2)N(CCO)CCC(N)=O)S(O)(=O)=O)[n]1,0
+2917,0.381324134714228,0.01821795850968272,0.5782266431315041,0.69214784569763,0.4990038092811717,OCCO,1
+849,0.38458044432763483,0.04632240233417151,0.8727087742176783,0.8444079670461411,0.7638894887808736,CC1C2C=CC1C(C2C(O)=O)C(O)=O,0
+402,0.38466645347088413,0.05673572539461974,0.8979929536342123,0.8444056048803779,0.9518442384715496,CC(C)(C)c1cc(C2c3cc(ccc3OC2=O)C(C)(C)C)c(cc1)OC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+1987,0.38112066456823035,0.05273228927926543,0.824527572575494,0.6919972356682972,0.7635484990364546,Cc1cc(C)c(O)c(C)c1,0
+1530,0.5607738612959157,0.05751190111370186,0.8619686468492539,0.6919978680911364,0.7719085689271529,CCOc1ccc(cc1)/N=N/c1ccc(O)c2ccccc12,0
+179,0.38428273687034187,0.042570658525228344,0.7765192733640784,0.8442391119108834,0.7394932981236977,CC(=C)C(=O)OCC1CO1,1
+3050,0.5607771925897724,0.2085066031963732,0.9038937676214277,0.8457979453080229,0.9564559752153043,Oc1ccc2cc(cc(c2c1/N=N/c1ccc(c2ccccc12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,0
+1667,0.5291250653494148,0.026584673159948946,0.6603220506568478,0.1664026788744026,0.7142801443688657,CNC(C)C,1
+622,0.3851606676253021,0.08643952000729871,0.7508222412764074,0.8442394332266125,0.7208178128424712,CC(C)OC(=O)OC(C)Cl,1
+1314,0.3819654966653556,0.03015688410315087,0.6968077282377033,0.6919805386745287,0.520150369398375,CCCCCCOCCOCCO,1
+1936,0.5611398108070245,0.20866766038293638,0.884677645524328,0.846002431440187,0.9571244529702898,Cc1c(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2c(O)[n](CC)c(=O)c(CS(O)(=O)=O)c2C)c(O)[n](CC)c(=O)c1CS(O)(=O)=O,0
+3096,0.5378158070415058,0.22475536495624915,0.809007483016852,0.9946941977030903,0.9511411026923183,[O-][N+](=O)C(Br)(CO)CO,0
+3052,0.560773815280811,0.05876159163136074,0.8660482363540228,0.6919978915094132,0.7716851885289985,Oc1ccc2ccccc2c1/N=N/c1cccc2ccccc21,0
+3190,0.051021315623428265,0.9992513832244769,0.8555895553936461,0.12977407223572765,0.7554163713473427,c1ccccc1[Sn](c1ccccc1)c1ccccc1,0
+2800,0.5299272364478522,0.026517446214562646,0.7953830820028462,0.8449080728603078,0.7226655024958993,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,0
+766,0.38425489573155724,0.044374400520148904,0.8937345715645835,0.8442392864980142,0.9733097344692188,CC1(C)C2CC(OC(=O)C(C)=C)C1(C)CC2,1
+1386,0.5315783804231256,0.08676641273124885,0.7826740742102732,0.8443212706706886,0.7522970391522735,CCCCc1[nH]c(Cl)c(C=O)[n]1,0
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+823,0.3843253673282172,0.04835085951058121,0.9385053831820563,0.8444038560728941,0.9730212434851485,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC12CCC(=O)O1,0
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+2245,0.27578819238377594,0.6264908703636305,0.8899341326973828,0.12977809409652277,0.9534897971398523,Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1,0
+2008,0.5290351134623434,0.08704009975399157,0.8638476392205254,0.8442394043949111,0.7607334764736119,Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O,0
+587,0.3842540294556791,0.03192623354521301,0.7147274373120508,0.8442392005093775,0.7179902071985782,CC(C)CCOC(C)=O,1
+258,0.5295158584469695,0.0544969831524309,0.9246937916790838,0.8444044383320468,0.9543766067218055,CC(=O)CCN(CC1(C)CCCC2(C)C1CCc1cc(ccc21)C(C)C)CCC(=O)c1ccccc1,0
+1504,0.3816534298410854,0.019864592440574036,0.6189721174939864,0.31455310128790714,0.5076207192431794,CCOCC,0
+2636,0.38425245609433967,0.03070253706401932,0.7263423401723682,0.8442389806470518,0.7188327996151952,O=C1CCCCCO1,1
+1301,0.38550702184732843,0.20790542642156734,0.8302108236249098,0.845142418171976,0.9556179247298695,CCCCCCCCc1ccc(cc1)S(O)(=O)=O,0
+456,0.5295143403600093,0.03560565083672784,0.8076021853301062,0.8443212124259531,0.949749943941517,CC(C)(CN1CCOCC1)C=O,0
+435,0.38112196162371914,0.05615889296061061,0.8890212828132732,0.6919978473733241,0.9514831862394028,CC(C)(C)c1ccc(cc1)-c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0
+2863,0.3811207359762201,0.0935525590786424,0.9004715643330938,0.6919600708643117,0.9732544365992092,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,0
+115,0.2767732325175256,0.08737894396389456,0.6903736904571112,0.24377594046859632,0.7152170705525123,C=CC(Cl)CCl,0
+406,0.38129682424207356,0.05357928553015523,0.8803564959841291,0.6921491493903204,0.9511502578263162,CC(C)(C)c1cc(CO)cc(c1O)C(C)(C)C,0
+920,0.397240179094287,0.03413298076828386,0.7871004026773267,0.8442397110747577,0.9497397317654906,CCC(C)(C)OOC(=O)OCC(CCCC)CC,1
+23,0.0937393872975012,0.2249692522893179,0.7755101766658687,0.12138137699239657,0.7226892769871818,Brc1ccc(Br)cc1,0
+2214,0.2778175303734671,0.09007749579749597,0.7840535964297177,0.12806280454826605,0.7392793567882662,ClC(Cl)c1ccccc1,1
+298,0.3853758862098484,0.03520721280770173,0.8606750012213298,0.8447336191904509,0.9513879401557743,CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC,0
+670,0.3832857652200743,0.05062839326445123,0.7939132672310637,0.8443211989361306,0.7396201552922362,CC(CC=O)c1ccccc1,1
+1473,0.9947540565535502,0.022826522447560726,0.7412843120626682,0.9951028601808165,0.7378012817539938,CCOC(=O)C(F)F,1
+2643,0.9942767294708204,0.0510436223315579,0.8340026112688259,0.9946914822132877,0.7637532461089536,O=C1Cc2cccc(F)c2N1,1
+235,0.3843229621527624,0.03498188767334254,0.7907413582031906,0.8444032957328009,0.7471843928546866,CC(=O)C1CCOC1=O,1
+1798,0.3833310457823531,0.05080184018803724,0.8158973886121916,0.844321387706314,0.751446977894975,COc1cc(C=O)ccc1O,1
+723,0.5297229033503443,0.03234294408237426,0.8011530786905564,0.8444048093038898,0.7396255123537894,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,0
+1440,0.9963743457361875,0.20786056998493102,0.9405015369518044,0.9966040436919006,0.9912496537995614,CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
+2085,0.5295841310122276,0.05681487699243348,0.9411454442696228,0.8442401236498871,0.9538177987427426,Cc1cc2Oc3cc(ccc3C3(OC(=O)c4ccccc34)c2cc1Nc1ccccc1)N(CCCC)CCCC,0
+3019,0.5302512329777667,0.044668066642537974,0.7508222412764073,0.6919972502492219,0.7209092310151618,Oc1cc[n]cc1,1
+2175,0.5607734673038767,0.057489749537045554,0.8621742686074813,0.6919977603522646,0.7715013756387483,Cc1ccccc1/N=N/c1c(O)ccc2ccccc21,0
+1011,0.5286330265966215,0.033438526731514984,0.7297649316130724,0.389477891417917,0.7160789066873162,CCCCC(CN)CC,1
+1660,0.5291365871934333,0.05090235964035489,0.8258679926568313,0.8442393458381834,0.7570065045264608,CNC(=O)Oc1ccccc1C(C)C,0
+2535,0.5378223383285468,0.0870161298173589,0.8237376475388086,0.9946941745435554,0.7575466554354695,Nc1ccc(Cl)cc1[N+]([O-])=O,0
+2468,0.5309076669483037,0.03784287925329066,0.8102092561173379,0.8442423485254009,0.75719423222426,Nc1[n]cc[n]c1C(O)=O,0
+1057,0.3842529791906766,0.037963683209376875,0.7274668836213795,0.8442390924154766,0.7188336960380083,CCCCCC(=O)OCC=C,1
+1494,0.5290348711084545,0.08637487472243427,0.8162620189124767,0.8444034084221752,0.7413224644402621,CCOC(=O)c1ccc(cc1)NC(=O)CCl,1
+213,0.5611338169884132,0.08851989056922399,0.8749828285408886,0.8447364754860751,0.7662405840123788,CC(=O)C(/N=N/c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)/N=N/C(C(=O)Nc1ccc(C)cc1C)C(C)=O)C(=O)Nc1ccc(C)cc1C,0
+1779,0.38418326499470545,0.32082288816224797,0.6903736904571112,0.8439992195801569,0.7188092920536299,COP(=O)OC,0
+1705,0.38465661702079057,0.030346314392232787,0.7336251309521541,0.8444032185886656,0.7192374535686469,COC(=O)CCCC(=O)OC,1
+212,0.3832935705123579,0.05142854437869121,0.7742122448034584,0.8442389730389477,0.7219973757451558,CC(=O)/C=C/c1ccccc1,0
+2510,0.5293160028672834,0.05192053310151029,0.8403462324272538,0.8444048500906602,0.745474219258455,Nc1cc(cc(c1)C(=O)NCC(O)CO)C(=O)NCC(O)CO,0
+760,0.5315264910292363,0.052208073392854104,0.9085708152489863,0.2468908566257824,0.9551402654918097,CC1(C)C(C)C(C)(C)C2c3[n]c[n]cc3CCC1=2,0
+146,0.3816580848239277,0.08635283412547201,0.6439471700538358,0.31486503640572716,0.5131972991229173,C=COCCCl,1
+3120,0.5607831214168382,0.05747871407498528,0.8651597626935784,0.9948535634550246,0.7715876461775304,[O-][N+](=O)c1cc(ccc1/N=N/c1c(O)ccc2ccccc21)[N+]([O-])=O,0
+828,0.5297123208199763,0.04497639324452635,0.9360195500294411,0.8442401721134201,0.9527337696271925,CC12CCC3C(CCC4CC(O)C(CC43C)N3CCOCC3)C1CC(C2OC(C)=O)N1CCCC1,0
+1044,0.3832862860148216,0.05184206724426088,0.7893925308051188,0.8443213632384787,0.726767658749787,CCCCC/C(/C=O)=C/c1ccccc1,1
+208,0.27653913104294103,0.08701849598720235,0.7990895676069827,0.24229964879267532,0.7409308013048537,CC(=C)c1ccc(Cl)cc1,0
+268,0.5290339120958452,0.03225972472533867,0.8585023565829203,0.8442397188790942,0.7530352488203682,CC(=O)NC1C(O)C(O)C(CO)OC1O,1
+2465,0.5334418533932257,0.05049098259134022,0.834234945949116,0.38972887811186285,0.7438280026161198,Nc1[n]c([n]c(N)[n]1)-c1ccccc1,0
+1161,0.03900301519677907,0.03913211004612566,0.7025578444837585,0.24378146875713255,0.5214547865312212,CCCCCCCCCCCCCCC=C,1
+3007,0.3855487239398121,0.20790392198113505,0.846087904896851,0.8451425891132813,0.9556463098701906,Oc1cc(c(O)cc1)S(O)(=O)=O,1
+2170,0.5291265737339037,0.05067228537339047,0.7862437289998441,0.16704127712637726,0.7264108024410079,Cc1cccc(c1)NC,0
+2437,0.5288227494218929,0.019085067163986225,0.5782266431315041,0.3896710575872603,0.4990038092811717,NCCN,1
+3188,0.05101833642419362,0.9281089168122667,0.8555895553936461,0.12977394748523832,0.7554163713473427,c1ccccc1[Bi](c1ccccc1)c1ccccc1,0
+2658,0.5297166150466652,0.020145950247113353,0.7103878615003509,0.8442388334709496,0.7188356057164633,O=C1NCCN1,0
+526,0.5327345836541459,0.03536165119741691,0.6603220506568478,0.6957012917586001,0.7143832997425799,CC(C)C#N,1
+1517,0.5328159110574053,0.3278394141779784,0.8220439330751936,0.6957022992767358,0.9524458961433744,CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC,0
+2664,0.38498591185243214,0.08787276982830494,0.9075553825824559,0.8444042904016982,0.7845170183237753,O=C1OC(=O)c2ccc(Cl)c3c2c1ccc3Cl,0
+1175,0.5295249860825924,0.03454430195007907,0.7799626739490875,0.8442395084152745,0.7385510918461907,CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO,1
+1619,0.529691598400369,0.025694269205529974,0.7249206970623789,0.3896437277898507,0.7152034379247193,CN(CCCN)CCCN,1
+2360,0.5607856123448887,0.05320598220883005,0.8388784359607468,0.9946948765161616,0.7524630491397301,N#Cc1cc(ccc1/N=N/c1ccc(cc1)N(CCc1ccccc1)CCC#N)[N+]([O-])=O,0
+2569,0.5286360691923204,0.05076856643019961,0.8102092561173379,0.8442423279363187,0.75719423222426,Nc1ccccc1C(O)=O,1
+3164,0.05552592359792796,0.0557097071004497,0.8390687943663064,0.12950628157564567,0.7438190574686441,c1cc(ccc1-c1ccccc1)-c1ccccc1,0
+1835,0.528635834724291,0.04972936687528434,0.7840535964297174,0.38953866240631363,0.7231588383561469,COc1ccc(N)cc1,1
+1640,0.5296255537679109,0.02942334782073075,0.7530224875494517,0.8442386414692857,0.7381834437315051,CN1CCCC1=O,1
+1033,0.3846207346403623,0.05180085698837267,0.8422306124455946,0.8444043808293482,0.7617771299785592,CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1
+2130,0.5296602092468072,0.20787516363315878,0.8429425000439386,0.845193518971306,0.9558406537468556,Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC,0
+786,0.5288067123551903,0.04033178442638918,0.8619494170631514,0.38962321687437784,0.9513256688096293,CC1(C)CC(N)CC(C)(C1)CN,0
+2432,0.5288053783435558,0.02721869487277473,0.6439471700538358,0.38964311499241744,0.5120321964178712,NCCCCN,1
+188,0.5297184935304635,0.04256569765565971,0.7508222412764075,0.8442391342390625,0.7394859771801308,CC(=C)C(=O)OCCN(C)C,1
+1145,0.38425427091758557,0.03382942751928031,0.7384696628390608,0.8442393292154846,0.718870675450968,CCCCCCCCCCCC(=O)OCCC(C)C,1
+514,0.38111403724515736,0.045147715009187295,0.731813109192967,0.6919804774302388,0.7220508476055301,CC(C)=CCC/C(/C)=C/CO,1
+158,0.05103232553932768,0.05120123582342462,0.7632499989519741,0.24378885354691418,0.7217796366011149,C=Cc1ccccc1,1
+2049,0.38554347331209504,0.22497929091959767,0.9264782782590026,0.8451392573478755,0.9569325796378692,Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(Br)c1,0
+1632,0.5312081939576161,0.01872609361512806,0.6797461866305621,0.6921678180301256,0.7142917987575843,CN(O)CCO,1
+2370,0.5782726967993614,0.04124579842555076,0.8315304356468202,0.9946917223139649,0.7648608409986604,N#[N+]c1c([O-])[nH]c(=O)[nH]c1=O,0
+1442,0.5311076013112332,0.02069743971751903,0.6903736904571112,0.6920315251455115,0.7151786055267791,CCN(O)CC,0
+2517,0.5288370511681686,0.20790368811446958,0.8393135162503932,0.8451421422680383,0.9556174478433355,Nc1cc(ccc1N)S(O)(=O)=O,0
+223,0.5611339303626068,0.08747301157786241,0.8554334344182537,0.8447363897646158,0.7557820681025066,CC(=O)C(/N=N/c1ccc(cc1Cl)-c1cc(Cl)c(cc1)/N=N/C(C(=O)Nc1ccccc1OC)C(C)=O)C(=O)Nc1ccccc1OC,0
+3040,0.3842543113244612,0.0506109697394026,0.799089567606983,0.8442424425370543,0.7409308013048543,Oc1ccc(cc1)C(O)=O,1
+2837,0.5302554330727518,0.04620790609908926,0.8177359608420413,0.8444079477172042,0.7439938996328624,OC(=O)c1cccc([n]1)C(O)=O,1
+2211,0.2783069105653886,0.09157571270357573,0.7147274373120511,0.01832299712393054,0.7355141257349201,ClC(Cl)C(Cl)Cl,0
+1166,0.3842575968015609,0.052427871833799544,0.8546988220182987,0.8442399629259416,0.950996343597804,CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,1
+1932,0.5302537573128787,0.04883940462080877,0.8405867115733943,0.844321546923839,0.7699314869229701,Cc1[n]cc(CO)c(C=O)c1O,1
+2581,0.3834917596916516,0.051937773295175016,0.817735960842041,0.8444035540678347,0.7428688920684902,O=C(CC(=O)c1ccccc1)c1ccccc1,1
+726,0.5348494498730143,0.20943630995577073,0.8776547549538832,0.8468058632402513,0.957700107159647,CC(O)CN(CC(C)O)c1[n]c(Nc2cc(c(cc2)/C=C/c2ccc(cc2S(O)(=O)=O)Nc2[n]c(Nc3cc(ccc3S(O)(=O)=O)S(O)(=O)=O)[n]c([n]2)N(CC(C)O)CC(C)O)S(O)(=O)=O)[n]c(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)[n]1,0
+1790,0.5378215368761587,0.05012030571979048,0.8356453976917053,0.9946942140214998,0.7663852401293916,COc1c(N)cccc1[N+]([O-])=O,0
+940,0.5291366481782442,0.05091995150179013,0.8297677370264149,0.8442393768731968,0.7571108549808052,CCC(C)c1ccccc1OC(=O)NC,0
+1856,0.5378292580600093,0.0521487055878368,0.84786625717625,0.9946948037080281,0.7581433845166,COc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc(cc1)C(N)=O,0
+1772,0.5301464394979258,0.002281261922028044,0.5053886176234343,0.3922886765784983,0.47833658529937917,CON,1
+2285,0.38171130152683386,0.08704135700832566,0.8260459868622821,0.3145626611625493,0.7569392981400211,Clc1ccccc1C1CO1,0
+86,0.5297085302779401,0.023288652287042078,0.7773832130211165,0.3149213891115792,0.7165146417871285,C1COCCN1CCOCCN1CCOCC1,0
+1391,0.537817887387424,0.05588724547713986,0.874507939115639,0.9946947483564292,0.7761990119435385,CCCCc1oc2ccc(cc2c1C(=O)c1ccc(O)cc1)[N+]([O-])=O,0
+421,0.5631402626362587,0.053853291704924644,0.8896848112920325,0.6919978514062949,0.951112140953638,CC(C)(C)c1cc(cc(c1O)-[n]1[n]c2ccccc2[n]1)C(C)(C)C,0
+914,0.38425390698425854,0.03491232179324427,0.7038691215554551,0.8442389704474085,0.7188210840709885,CCC(=O)OC=C,1
+931,0.529022992123978,0.02888669639576985,0.7108120856272898,0.6919803036702549,0.7151910065612217,CCC(C)NCCO,0
+2017,0.5286357421144947,0.08704308152403056,0.8025770095358827,0.3895382951000723,0.7510724973590714,Cc1cc(N)ccc1Cl,0
+2564,0.5286365157089872,0.2079056950751964,0.8781904308612057,0.8451423047554936,0.9556506227402897,Nc1cccc2cccc(c21)S(O)(=O)=O,0
+2171,0.5378158697475683,0.051932438358494815,0.8284886942854307,0.9946941635211495,0.7661056714446693,Cc1cccc(c1C)[N+]([O-])=O,0
+2412,0.5286472354503062,0.012659098533378599,0.6189721174939861,0.8442428222442286,0.7170600778181059,NC(O)=O,1
+275,0.5607913249084207,0.2247747299915661,0.8701114294272211,0.9948544283200518,0.7673461161208781,CC(=O)Nc1cc(c(cc1/N=N/c1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O)OC)N(CC=C)CCC#N,0
+573,0.38329317037858646,0.03384589927176895,0.714727437312051,0.8442387848139654,0.7180361961384486,CC(C)CCC(C)=O,1
+2153,0.5378165971663202,0.2085022639551729,0.8502430714959175,0.9946945238482134,0.9556181663001627,Cc1ccc(cc1[N+]([O-])=O)S(C)(=O)=O,0
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smi-ted/finetune/moleculenet/clintox/test.csv

@@ -0,0 +1,144 @@
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+CC(C)[NH2+]CC(COc1ccc(cc1)CCOC)O,1,0
+CC(C)[NH2+]CC(COc1ccc(cc1)CCOCC2CC2)O,1,0
+CC(C)[NH2+]CC(COc1ccc(cc1)COCCOC(C)C)O,1,0
+CC(C)[NH2+]CC(COc1cccc2c1cc[nH]2)O,1,0
+CC(C)[NH2+]CC(COc1cccc2c1cccc2)O,1,0
+CC(C)[NH2+]CC(COc1ccccc1OCC=C)O,1,0
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smi-ted/finetune/moleculenet/clintox/valid.csv

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+CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3,1,0
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C,1,0
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C,1,0
+CC1(C(=O)N(C(=O)O1)C)C,1,0
+C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,1,0
+Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,1,0
+Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC,1,0
+Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N,1,0
+Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C,1,0
+Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CC[NH+](CC5)C,1,0
+Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,1,0
+CC[NH2+][C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,1,0
+CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])[C@@H](C)O,1,0
+C=CC(CCC(=O)[O-])[NH3+],1,0
+CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C,1,0
+CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,1,0
+CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,1,0
+CCC(=O)OC(C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,1,0
+CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,1,0
+CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,1,0
+CCC1(CCC(=O)NC1=O)c2ccccc2,1,0
+CCc1c([nH]c2c1C(=O)C(CC2)C[NH+]3CCOCC3)C,1,0
+CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCC(CC3)C)C,1,0
+C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-],1,0
+CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,0,1
+CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,1,0
+CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,1,0
+CCC[NH2+]C(C)C(=O)Nc1ccccc1C,1,0
+CCCC(CCC)C(=O)[O-],1,0
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O,1,0
+CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0
+CCCc1cc(=O)[nH]c(=S)[nH]1,1,0
+CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@H]2CCCCCCC(=O)[O-])O)(F)F,1,0
+CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-],1,0
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O,1,0
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O,1,0
+CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,1,0
+CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1,0
+CCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)Cl,1,0
+CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4,1,0
+CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3,1,0
+CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,1,0
+CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC,1,0
+CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,1,0
+CN1CCC[NH+]=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O,1,0
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,1,0
+CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,0
+CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F,1,0
+COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
+COc1c2c(ccc(=O)o2)cc3c1occ3,1,0
+COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4,1,0
+COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC,1,0

smi-ted/finetune/moleculenet/esol/test.csv

@@ -0,0 +1,114 @@
+Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
+Dieldrin,-4.533,1,380.913,0,5,0,12.53,-6.29,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
+Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85,CCCCC=O
+4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15,OCCCC=C
+brompyrazone,-3.005,1,266.098,1,2,1,60.910000000000004,-3.127,c1ccccc1n2ncc(N)c(Br)c2(=O)
+p-Aminophenol,-1.2309999999999999,1,109.12799999999999,2,1,0,46.25,-0.8,Nc1ccc(O)cc1
+nitrofurantoin,-1.2429999999999999,1,238.15899999999996,1,2,3,118.04999999999998,-3.38,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 
+Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92,CC(C)CCOC(=O)C
+Formothion,-2.0869999999999997,1,257.27299999999997,0,0,6,55.84,-1.995,COP(=S)(OC)SCC(=O)N(C)C=O
+"2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
+chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) 
+dimethirimol,-3.57,1,209.29299999999998,1,1,4,49.25000000000001,-2.24,CCCCc1c(C)nc(nc1O)N(C)C 
+Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82,CCOC(=O)CC(=O)OCC
+p-t-Butylphenol,-3.1919999999999997,1,150.22099999999998,1,1,0,20.23,-2.41,CC(C)(C)c1ccc(O)cc1
+m-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.82,Cc1cccc(C)c1
+Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72,CCCOC(=O)C
+Metribuzin,-2.324,1,214.29399999999998,1,1,1,73.8,-2.253,CSc1nnc(c(=O)n1N)C(C)(C)C
+"2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28,Clc1ccc(cc1)c2ccccc2Cl 
+cycloheximide,-1.5319999999999998,1,281.35200000000003,2,2,3,83.47,-1.13,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 
+Formetanate,-1.8459999999999999,1,221.26,1,1,3,53.93,-2.34,CNC(=O)Oc1cccc(N=CN(C)C)c1
+nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 
+N-Ethylaniline,-2.3890000000000002,1,121.18299999999995,1,1,2,12.03,-1.7,CCNc1ccccc1
+"7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02,Cc1c2ccccc2c(C)c3ccc4ccccc4c13
+TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F 
+4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78,COc1ccc(Cl)cc1
+"3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2,O=N(=O)c1cc(Cl)c(Cl)cc1
+Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6,o1c2ccccc2c3ccccc13
+Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67,c3ccc2nc1ccccc1cc2c3
+Cortisone,-2.8930000000000002,1,360.45000000000016,2,4,2,91.67,-3.11,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
+alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26,CCc1cccc(CC)c1N(COC)C(=O)CCl 
+Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
+p-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-0.74,Oc1ccc(cc1)N(=O)=O
+rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77,C1SC(=S)NC1(=O)
+Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.35999999999999,-3.083,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O 
+chlordimeform,-3.1639999999999997,1,196.68099999999998,0,1,2,15.6,-2.86,CN(C)C=Nc1ccc(Cl)cc1C
+allantoin,0.652,1,158.117,4,1,1,113.32,-1.6,NC(=O)NC1NC(=O)NC1=O 
+1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93,Clc1cccc2ccccc12
+"3,4-Dichlorophenol",-3.352,1,163.00300000000001,1,1,0,20.23,-1.25,Oc1ccc(Cl)c(Cl)c1
+Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
+Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78,c2ccc1[nH]nnc1c2
+Fluvalinate,-8.057,1,502.9200000000002,1,3,8,71.35,-8.003,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
+Propane,-1.5530000000000002,1,44.096999999999994,0,0,0,0.0,-1.94,CCC
+Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63,C1Cc2cccc3cccc1c23
+1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24,CCC#C
+"1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27,Clc1ccc(Cl)cc1
+3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42,Cc1c[nH]c2ccccc12 
+Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26,CC#N
+1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0,CCCCO
+"2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4,CC(=C)C(=C)C
+m-Chloronitrobenzene ,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.77,Clc1cccc(c1)N(=O)=O
+3-Methyl-2-pentanol,-1.308,1,102.17699999999999,1,0,3,20.23,-0.71,CCC(C)CCO
+"2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl 
+Perfluidone,-4.945,1,379.38100000000003,1,2,4,80.31,-3.8,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
+"2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55,Oc1ccc(Cl)cc1Cl
+piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.60000000000001,-4.16,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 
+Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
+"1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999,Cc1cccc2c(C)cccc12
+hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.35999999999999,-2.63,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl 
+8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42,Oc1cccc2cccnc12 
+"1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37,C1CCc2ccccc2C1
+"1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43,CCOC(C)OCC
+Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
+Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O 
+9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89,Cc1c2ccccc2cc3ccccc13
+Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99,CCCCOC
+aldosterone,-3.0660000000000003,1,360.45000000000005,2,4,3,91.67000000000002,-3.85,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O 
+probarbital,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.21,CCC1(C(C)C)C(=O)NC(=O)NC1=O 
+Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35,CCOC(=O)c1ccc(O)cc1
+Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
+RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 
+Diuron,-3.301,1,233.09799999999998,1,1,1,32.34,-3.8,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
+2-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.08,CCCCCC(C)C
+Trimazosin,-3.958,1,435.48100000000034,2,3,6,132.5,-3.638,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O 
+phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,c1cC2C(=O)NC(=O)C2cc1
+Propionaldehyde,-0.39399999999999996,1,58.08,0,0,1,17.07,0.58,CCC=O
+Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
+2-Ethylhexanal,-2.2319999999999998,1,128.21499999999997,0,0,5,17.07,-2.13,CCCCC(CC)C=O
+5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
+Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33,CC(=O)Nc1ccccc1
+Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009000000000000001,c1nccc(C(=O)NN)c1
+D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85,CC2(C)C1CCC(C)(C1)C2=O
+7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91,COc2cnc1cncnc1n2
+Azodrin,-0.9490000000000001,1,223.16499999999996,1,0,5,73.86,0.6509999999999999,CNC(=O)C=C(C)OP(=O)(OC)OC
+RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68,O2c1ccccc1N(CC)C(=O)c3ccccc23 
+osthole,-4.0760000000000005,1,244.28999999999994,0,2,3,39.44,-4.314,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O 
+Di-n-propylsulfide,-2.307,1,118.24499999999999,0,0,4,0.0,-2.58,CCCSCCC
+Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57,CON(C)C(=O)Nc1ccc(Cl)cc1
+Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09,CCOCC
+estriol,-3.858,1,288.387,3,4,0,60.69,-4.955,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O 
+Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
+"2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92,CC(C)CC(C)(C)O
+m-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.21,Clc1cccc(Br)c1
+3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98,CCCCCC(O)CC
+5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.25999999999996,2,1,3,75.27000000000001,-2.253,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
+butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O 
+Methyl acetate,-0.41600000000000004,1,74.07900000000001,0,0,0,26.3,0.46,COC(=O)C
+Thymol,-3.1289999999999996,1,150.22099999999998,1,1,1,20.23,-2.22,CC(C)c1ccc(C)cc1O
+Methane,-0.636,0,16.043,0,0,0,0.0,-0.9,C
+isoguanine,-1.74,1,151.129,3,2,0,100.71000000000001,-3.4010000000000002,Nc1nc(O)nc2nc[nH]c12 
+difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
+"1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74,CC12CCC(CC1)C(C)(C)O2
+Ethanol,0.02,1,46.069,1,0,0,20.23,1.1,CCO
+Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83,c1c(NC(=O)OC(C)C(=O)NCC)cccc1
+phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C 
+Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
+"N,N-Dimethylaniline",-2.542,1,121.18299999999995,0,1,1,3.24,-1.92,CN(C)c1ccccc1
+Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22,COC(=O)C=C
+Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
+5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.28699999999998,2,1,3,75.27000000000001,-2.593,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
+"3,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.38,Cc1ccc(O)cc1C
+Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76,Clc1cccc(n1)C(Cl)(Cl)Cl
+norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
+thiofanox,-2.7,1,218.32199999999997,1,0,3,50.69,-1.62,CNC(=O)ON=C(CSC)C(C)(C)C 
+2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09,CCCCCCC(C)O

smi-ted/finetune/moleculenet/esol/train.csv

@@ -0,0 +1,902 @@
+Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
+Amigdalin,-0.9740000000000001,1,457.4320000000001,7,3,7,202.31999999999996,-0.77,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O 
+Fenfuram,-2.885,1,201.22500000000002,1,2,2,42.24,-3.3,Cc1occc1C(=O)Nc2ccccc2
+citral,-2.5789999999999997,1,152.237,0,0,4,17.07,-2.06,CC(C)=CCCC(C)=CC(=O)
+Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43
+Thiophene,-2.2319999999999998,2,84.14299999999999,0,1,0,0.0,-1.33,c1ccsc1
+benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5,c2ccc1scnc1c2 
+"2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl
+Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O
+Rotenone,-5.246,1,394.42300000000023,0,5,3,63.22,-4.42,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C 
+2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07,O=C1CCCN1
+2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14,Clc1ccc2ccccc2c1
+1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68,CCCC=C
+Primidone,-1.8969999999999998,1,218.256,2,2,2,58.2,-2.64,CCC1(C(=O)NCNC1=O)c2ccccc2
+Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96,CCCCCCCCCCCCCC
+2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41,CC(C)Cl
+2-Methylbutanol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.47,CCC(C)CO
+Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
+2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94,CCCCCCCCCC(C)O
+"2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl 
+Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3
+Phorate,-3.747,1,260.38599999999997,0,0,8,18.46,-4.11,CCOP(=S)(OCC)SCSCC
+Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35,CCOc1ccc(NC(=O)C)cc1
+Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
+1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81,CCCCCCCO
+Theophylline,-1.452,1,180.16699999999997,1,2,0,72.68,-1.39,Cn1c(=O)n(C)c2nc[nH]c2c1=O
+"P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
+Methyl octanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-3.17,CCCCCCCC(=O)OC
+"1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75,CCc1ccc(CC)cc1
+Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755,CCOP(=S)(OCC)SCSC(C)(C)C
+Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
+"1,1-Dichloroethylene",-1.939,1,96.94399999999999,0,0,0,0.0,-1.64,ClC(=C)Cl
+1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22,Cc1cccc2c1Cc3ccccc32
+Diphenylamine,-3.8569999999999998,2,169.227,1,2,2,12.03,-3.5039999999999996,N(c1ccccc1)c2ccccc2
+Fenothiocarb,-3.2969999999999997,1,253.367,0,1,6,29.540000000000003,-3.927,CN(C)C(=O)SCCCCOc1ccccc1
+Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
+1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81,CCCCCCCI
+3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88,c1c(Cl)cccc1c2ccccc2
+Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655,O=C2NC(=O)C1(CCC1)C(=O)N2
+menthol,-2.782,1,156.269,1,1,1,20.23,-2.53,CC(C)C1CCC(C)CC1O 
+Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63,CC(C)OC=O
+2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55,CCCCCC(C)O
+p-Bromoacetanilide,-3.012,1,214.06199999999998,1,1,1,29.1,-3.083,CC(=O)Nc1ccc(Br)cc1
+nifedipine,-4.248,1,346.33900000000017,1,2,4,107.77,-4.76,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C 
+"2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94,c2c(C)cc1nc(C)ccc1c2 
+1-Octyne ,-2.509,1,110.19999999999999,0,0,4,0.0,-3.66,CCCCCCC#C
+Chrysene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.057,c1ccc2c(c1)ccc3c4ccccc4ccc23
+Bromacil,-3.4189999999999996,1,261.11899999999997,1,1,2,54.86,-2.523,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O 
+"2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl 
+2-Methylphenol,-2.281,1,108.13999999999999,1,1,0,20.23,-0.62,Cc1ccccc1O
+"2,2,5-Trimethylhexane",-3.6310000000000002,1,128.259,0,0,2,0.0,-5.05,CC(C)CCC(C)(C)C
+6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57,Cc1cc2c3ccccc3ccc2c4ccccc14
+2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19,CCCC(=O)C
+"2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl 
+Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82,CCCOC(=O)CC
+Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
+Benznidazole,-2.3209999999999997,1,260.253,1,2,5,90.06,-2.81,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2
+Trietazine,-3.233,1,229.71499999999997,1,1,5,53.940000000000005,-4.06,CCNc1nc(Cl)nc(n1)N(CC)CC
+Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667,NC(=O)c1cnccn1
+Carbromal,-2.198,1,237.09699999999998,2,0,3,72.19,-2.68,CCC(Br)(CC)C(=O)NC(N)=O
+"2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27,Clc1ccccc1c2ccccc2Cl 
+Nitrofen,-5.361000000000001,1,284.09799999999996,0,2,3,52.37,-5.46,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2
+5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1
+Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25,CCCCC(=O)OCC
+3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+"2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01,Clc1cccc(c1)c2cc(Cl)ccc2Cl 
+1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73,CCCBr
+Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
+4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466,Cc1ncnc2nccnc12
+Thiourea,0.32899999999999996,1,76.12400000000001,2,0,0,52.04,0.32,NC(=S)N
+p-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.77,Cc1ccc(C)cc1
+"1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28,CCc1ccccc1CC
+Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67,ClC(Cl)(Cl)C(Cl)(Cl)Cl
+Flucythrinate,-6.877999999999999,1,451.46900000000005,0,3,9,68.55000000000001,-6.876,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
+1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8,CCCN(=O)=O
+RTI 24,-4.423,1,273.723,1,3,1,45.230000000000004,-5.36,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 
+"2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48,O=N(=O)c1c(Cl)c(Cl)ccc1
+thiamylal,-3.063,1,254.35500000000002,2,1,5,58.2,-3.46,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O 
+Fluoranthene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.0,c1ccc2c(c1)c3cccc4cccc2c34
+Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34,CCCOC(C)C
+"1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29,Cc1cc(C)c2ccccc2c1
+diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 
+Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1
+styrene oxide,-1.8259999999999998,2,120.15099999999995,0,2,1,12.53,-1.6,C1OC1c2ccccc2 
+Deoxycorticosterone,-3.9389999999999996,1,330.4680000000001,1,4,2,54.370000000000005,-3.45,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
+L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39,C1OC(O)C(O)C(O)C1O
+Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63,ClCCl
+1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17,CCc1cccc2ccccc12
+Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58,COC=O
+o-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.74,Oc1ccccc1N(=O)=O
+thymine,-0.78,1,126.115,2,1,0,65.72,-1.506,Cc1c[nH]c(=O)[nH]c1=O 
+2-Methylpropane,-1.891,1,58.123999999999995,0,0,0,0.0,-2.55,CC(C)C
+Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23
+Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
+Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18,CCCCC
+Phenol,-1.9909999999999999,1,94.11299999999999,1,1,0,20.23,0.0,c1ccccc1O
+2-aminoanthracene,-3.7889999999999997,1,193.249,1,3,0,26.02,-5.17,Nc3ccc2cc1ccccc1cc2c3 
+Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45,c1ccc2cnccc2c1
+Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.4319999999999995,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
+Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21,CCCCCCc1ccccc1
+2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54,Clc1ccccc1c2ccccc2
+2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03,CCCC(=C)C
+"2,3,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,2,0.0,-4.8,CC(C)C(C)C(C)C
+Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65,Clc1cc(Cl)c(Cl)c(Cl)c1Cl
+m-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.01,Oc1cccc(c1)N(=O)=O
+1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51,CCCCCCCCC=C
+Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
+Pyridine,-1.4809999999999999,2,79.10199999999998,0,1,0,12.89,0.76,c1ccncc1
+1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43,CCCCCCCBr
+Fludrocortisone,-3.1719999999999997,1,380.45600000000013,3,4,2,94.83,-3.43,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO 
+ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09,CCSCc1ccccc1OC(=O)NC 
+d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26,CC1=CCC(CC1)C(C)=C
+Indan,-3.057,2,118.17899999999997,0,2,0,0.0,-3.04,C1Cc2ccccc2C1
+Cyclopropyl-5-spirobarbituric acid,-0.08800000000000001,1,154.125,2,2,0,75.27,-1.886,O=C2NC(=O)C1(CC1)C(=O)N2 
+m-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.55,Clc1cccc(I)c1
+1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35,Brc1cccc2ccccc12
+trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C/C
+"2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45,Cc1cccc(C)n1
+Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96,ClC=C(Cl)Cl
+1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92,Nc1cccc2ccccc12
+2-hydroxypteridine,-1.4040000000000001,1,148.125,1,2,0,71.79,-1.9469999999999998,Oc2ncc1nccnc1n2
+Methanol,0.441,1,32.042,1,0,0,20.23,1.57,CO
+Amobarbital,-2.312,1,226.27599999999998,2,1,4,75.27000000000001,-2.468,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
+2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52,CCC(=O)C
+5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077,Fc1c[nH]c(=O)[nH]c1=O 
+tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O 
+"1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81,Oc1cccc(O)c1
+1-Hexanol,-1.3969999999999998,1,102.17699999999999,1,0,4,20.23,-1.24,CCCCCCO
+1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73,CCCCCCl
+"1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87,C=CC=C
+"5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99,Oc2ccc1CCCCc1c2 
+chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02,NC(=O)CCl 
+Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
+4-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.08,Cc1ccc(Cl)cc1
+Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1
+Caproaldehyde,-1.4569999999999999,1,100.16099999999999,0,0,4,17.07,-1.3,CCCCCC=O
+Butamben,-3.0389999999999997,1,193.24599999999998,1,1,4,52.32,-3.082,CCCCOC(=O)c1ccc(N)cc1
+RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 
+Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46,CC(C)=CCC/C(C)=C\CO
+3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22,CCN(=O)=O
+Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
+"1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57,Clc1ccc(Cl)c(Cl)c1Cl
+Meprobamate,-1.376,1,218.25299999999996,2,0,6,104.63999999999999,-1.807,CCCC(C)(COC(N)=O)COC(N)=O 
+pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C 
+3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06,CC1=CC(=O)CC(C)(C)C1 
+Butabarbital,-1.9580000000000002,1,212.24899999999997,2,1,3,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CC
+5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58,CCCCC(=O)CCCC
+Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.3369999999999997,CCC1(CCC(=O)NC1=O)c2ccccc2 
+3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68,CCC(C)CC
+Etofenprox,-6.896,1,376.49600000000004,0,3,9,27.69,-8.6,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3
+Methaqualone,-3.8810000000000002,1,250.30100000000002,0,3,1,34.89,-2.925,Cc1ccccc1n3c(C)nc2ccccc2c3=O
+Chloroacetonitrile,-0.44799999999999995,1,75.498,0,0,0,23.79,-0.092,ClCC#N
+Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C 
+Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1,c1ccnnc1
+"1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63,Clc1cc(Cl)c(Cl)c(Cl)c1
+Diosgenin,-5.681,1,414.63000000000017,1,6,0,38.69,-7.32,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21
+o-Aminophenol,-1.465,1,109.12799999999999,2,1,0,46.25,-0.72,Nc1ccccc1O
+Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8,CCCCCCCCC(=O)OCC
+metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C 
+Propoxur,-2.4090000000000003,1,209.24499999999998,1,1,3,47.56,-2.05,CNC(=O)Oc1ccccc1OC(C)C
+2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96,CCC(C)Cl
+2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28,Oc1ccc2ccccc2c1
+Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C
+1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36,CCCCC#C
+1-Nonyne ,-2.864,1,124.22699999999999,0,0,5,0.0,-4.24,CCCCCCCC#C
+2-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.52,Cc1ccccc1Cl
+Diisopropyl ether ,-1.281,1,102.17699999999999,0,0,2,9.23,-1.1,CC(C)OC(C)C
+Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
+Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34,CNN
+Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41,CC#C
+Phoxim,-4.5569999999999995,1,298.304,0,1,7,63.839999999999996,-4.862,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
+Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
+Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57,C=CC=O
+Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296,O=c1[nH]cnc2nc[nH]c12 
+6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16,Oc2ccc1ncccc1c2 
+Fluorobenzene,-2.5140000000000002,1,96.10399999999998,0,1,0,0.0,-1.8,Fc1ccccc1
+1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47,CCCCl
+Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04,CCOC(=O)C
+"2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36,CCCC(C)(C)C
+eucalyptol,-2.5789999999999997,1,154.253,0,3,0,9.23,-1.64,CC12CCC(CC1)C(C)(C)O2 
+dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.8960000000000004,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
+"4,4'-PCB",-5.2989999999999995,1,223.102,0,2,1,0.0,-6.56,Clc1ccc(cc1)c2ccc(Cl)cc2 
+"2,3-Dimethylpyridine",-2.0669999999999997,1,107.156,0,1,0,12.89,0.38,Cc1cccnc1C
+Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06,CC(=C)C1CC=C(C)C(=O)C1
+Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
+"Etoposide (148-167,25mg/ml)",-3.292,1,588.5620000000001,3,7,5,160.83,-3.571,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
+Perylene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.804,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
+"2,4-Dinitrotoluene",-2.6039999999999996,1,182.135,0,1,2,86.28,-2.82,Cc1ccc(cc1N(=O)=O)N(=O)=O
+2-bromonaphthalene,-4.434,1,207.07000000000002,0,2,0,0.0,-4.4,c1c(Br)ccc2ccccc12 
+Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
+"2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03,CC(=C)C=C
+linalool,-2.399,1,154.253,1,0,4,20.23,-1.99,CC(C)=CCCC(O)(C)C=C
+Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57,COP(=S)(OC)Oc1ccc(SC)c(C)c1
+Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44,OC1CCCCC1
+5-Allyl-5-methylbarbital,-1.013,1,182.17899999999997,2,1,2,75.27000000000001,-1.16,O=C1NC(=O)NC(=O)C1(C)CC=C
+Epiandrosterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.16,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
+mannitol,0.647,1,182.172,6,0,5,121.38000000000001,0.06,OCC(O)C(O)C(O)C(O)CO 
+Atrazine,-3.069,1,215.68800000000002,2,1,4,62.730000000000004,-3.85,CCNc1nc(Cl)nc(NC(C)C)n1
+Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77,NC(=S)Nc1ccccc1
+4-Heptanone,-1.62,1,114.18799999999999,0,0,4,17.07,-1.3,CCCC(=O)CCC
+"3,3-Dimethyl-2-butanone",-1.25,1,100.16099999999999,0,0,0,17.07,-0.72,CC(=O)C(C)(C)C
+4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1ccc(Cl)cc1
+Cyclohexanone,-0.996,1,98.14500000000001,0,1,0,17.07,-0.6,O=C1CCCCC1
+m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85,Cc1cccc(N)c1
+Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168,ClC(Cl)(Cl)C#N
+norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
+Ipazine,-3.497,1,243.74200000000002,1,1,5,53.940000000000005,-3.785,CCN(CC)c1nc(Cl)nc(NC(C)C)n1
+Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616,CCOC(=O)c1ccc(N)cc1
+"1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59,Clc1ccc(Cl)c(Cl)c1
+Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
+Reverse Transcriptase inhibitor 1,-2.7939999999999996,1,254.29299999999998,0,3,1,49.330000000000005,-2.62,CCN2c1ncccc1N(C)C(=O)c3cccnc23 
+Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45,CSC
+2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23,Cc1ccccc1Br
+O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85,CCOC(=O)N
+megestrol acetate,-4.417,1,384.5160000000002,0,4,2,60.440000000000005,-5.35,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O 
+"2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22,CC(C)C(O)C(C)C
+Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6,c1ccc2ccccc2c1
+Phenytoin,-3.057,1,252.27300000000002,2,3,2,58.2,-4.0969999999999995,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
+Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
+3-Pentanoyloxymethylphenytoin,-3.81,1,366.41700000000003,1,3,7,75.71,-4.678,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
+triamcinolone diacetate,-3.8760000000000003,1,478.51300000000026,2,4,4,127.20000000000002,-4.13,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O 
+1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37,CCCCBr
+"1,2,4,5-Tetrabromobenzene",-6.001,1,393.69800000000004,0,1,0,0.0,-6.98,Brc1cc(Br)c(Br)cc1Br
+4-Methyl-2-pentanone,-1.1840000000000002,1,100.16099999999999,0,0,2,17.07,-0.74,CC(C)CC(=O)C
+cycloate,-3.35,1,215.36199999999994,0,1,3,20.310000000000002,-3.4,CCSC(=O)N(CC)C1CCCCC1 
+Deltamethrin,-7.44,1,505.20600000000024,0,3,6,59.32000000000001,-8.402000000000001,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
+Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
+Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
+1-Iodonapthalene,-4.888999999999999,1,254.07000000000002,0,2,0,0.0,-4.55,Ic1cccc2ccccc12
+Sorbitol,0.647,1,182.172,6,0,5,121.38000000000001,1.09,OCC(O)C(O)C(O)C(O)CO
+Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6,CCS
+"1,1,2-Trichloroethane",-1.9609999999999999,1,133.405,0,0,1,0.0,-1.48,ClCC(Cl)Cl
+Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
+o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82,NC(=O)c1ccccc1O
+o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33,Cc1ccccc1N(=O)=O
+"5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
+2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21,CCc1ccccc1C
+1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0,CCCCCCCCl
+Barbital,-1.265,1,184.19499999999996,2,1,2,75.27000000000001,-2.4,O=C1NC(=O)NC(=O)C1(CC)CC
+Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62,C(Cc1ccccc1)c2ccccc2
+RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 
+2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84,Cc1ccc2c(ccc3ccccc32)c1
+dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4,CCCCOC(=O)c1ccccc1C(=O)OCCCC 
+tetrachloroguaiacol,-4.2989999999999995,1,261.919,1,1,1,29.46,-4.02,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl 
+Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
+Chlorimuron-ethyl (ph 7),-3.719,1,414.82700000000017,1,2,8,127.79,-4.5760000000000005,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
+p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41,COc1ccc(cc1)N(=O)=O
+1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12,CCCCCCCl
+"2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
+Raffinose,0.496,1,504.43800000000005,11,3,8,268.67999999999995,-0.41,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
+RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324,CCN2c1ccccc1N(C)C(=O)c3cccnc23 
+"1,1-Dichloroethane",-1.5759999999999998,1,98.96000000000001,0,0,0,0.0,-1.29,CC(Cl)Cl
+Sulfanilamide,-0.9540000000000001,1,172.20899999999997,2,1,1,86.18,-1.34,Nc1ccc(cc1)S(N)(=O)=O
+Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
+Lindane,-4.0089999999999995,1,290.832,0,1,0,0.0,-4.64,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
+Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
+"1,2,3-Trichlorobenzene",-4.008,1,181.44899999999998,0,1,0,0.0,-4.0,Clc1cccc(Cl)c1Cl
+Tetrachloromethane,-2.6069999999999998,1,153.823,0,0,0,0.0,-2.31,ClC(Cl)(Cl)Cl
+17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.9989999999999997,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
+Dulcin,-2.167,1,180.20699999999997,2,1,3,64.35,-2.17,CCOc1ccc(NC(N)=O)cc1
+"trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47,C/C1CCC(\C)CC1
+"1,7-phenantroline",-2.9939999999999998,2,180.20999999999998,0,3,0,25.78,-2.68,c1cnc2c(c1)ccc3ncccc23
+Methyl t-butyl ether ,-0.9840000000000001,1,88.14999999999999,0,0,0,9.23,-0.24,COC(C)(C)C
+Anethole,-3.2539999999999996,1,148.20499999999998,0,1,2,9.23,-3.13,COc1ccc(C=CC)cc1
+1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0,CCCCCCCCCCCCCCCCO
+uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002,O=c1cc[nH]c(=O)[nH]1 
+adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12,Nc1ncnc2nc[nH]c12 
+Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 
+phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 
+"2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29,Clc1ccc(cc1)c2cccc(Cl)c2Cl 
+Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536,CC(C)c1ccc(NC(=O)N(C)C)cc1
+Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716,CCN(CC)C(=O)CSc1ccc(Cl)nn1
+"2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04,CCC(C)(C)CO
+Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75,CCCOC(=O)CCC
+"2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.13199999999998,0,1,3,129.42000000000002,-3.22,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
+Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
+Cycloheptane,-2.9160000000000004,2,98.18900000000001,0,1,0,0.0,-3.51,C1CCCCCC1
+Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49,CCCOC=O
+2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76,CC(C)c1ccccc1C
+m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37,Nc1cccc(Cl)c1
+"2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26,CC(C)CC(C)C
+ethofumesate,-3.1839999999999997,1,286.34900000000005,0,2,4,61.830000000000005,-3.42,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
+Fluometuron,-3.065,1,232.20499999999996,1,1,1,32.34,-3.43,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
+glucose,0.501,1,180.156,5,1,1,110.38000000000001,0.74,OCC1OC(O)C(O)C(O)C1O
+3-Methylphenol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.68,Cc1cccc(O)c1
+Indapamide,-4.345,1,365.84200000000004,2,3,3,92.5,-3.5860000000000003,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O 
+Lovastatin,-4.731,1,404.54700000000025,1,3,6,72.83,-6.005,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 
+Reposal,-2.781,1,262.30899999999997,2,3,2,75.27000000000001,-2.696,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
+Ethyl decanoate,-3.6710000000000003,1,200.32199999999997,0,0,9,26.3,-4.1,CCCCCCCCCC(=O)OCC
+Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6,CN(C)C(=O)Nc1ccccc1
+Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66,CCCOCC
+2-Propanol,-0.261,1,60.096000000000004,1,0,0,20.23,0.43,CC(C)O
+2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77,Cc1ccc2ccccc2c1
+Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9,ClC(Br)Br
+Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
+Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
+Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39,ClCc1ccccc1
+t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,C/C=C/C=O
+Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
+"9,10-Dimethylanthracene",-5.228,1,206.28799999999998,0,3,0,0.0,-6.57,Cc1c2ccccc2c(C)c3ccccc13
+Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87,CCCCCC(=O)OC
+Dimefuron,-3.8310000000000004,1,338.79500000000013,1,2,2,80.37,-4.328,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
+p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78,CC(=O)Nc1ccc(F)cc1
+Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1,c1cncnc1
+p-Chloronitrobenzene,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.92,Clc1ccc(cc1)N(=O)=O
+Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14,CCC(=O)OC
+o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55,Clc1ccccc1N(=O)=O
+Buthidazole,-2.398,1,256.33099999999996,1,2,1,69.56,-1.8769999999999998,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
+Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8,O=N(=O)c1ccccc1
+Iodobenzene,-3.8,1,204.01000000000002,0,1,0,0.0,-3.01,Ic1ccccc1
+Metolazone,-3.7769999999999997,1,365.8420000000001,2,3,2,92.5,-3.78,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O 
+Methocarbamol,-1.4280000000000002,1,241.24299999999994,2,1,6,91.00999999999999,-0.985,COc1ccccc1OCC(O)COC(N)=O
+butachlor,-4.3469999999999995,1,311.85300000000007,0,1,9,29.54,-4.19,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC 
+"2,3-Dichlorophenol",-3.1439999999999997,1,163.003,1,1,0,20.23,-1.3,Oc1cccc(Cl)c1Cl
+Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92,CCCC(=O)OC
+Propanil,-3.6439999999999997,1,218.08299999999997,1,1,2,29.1,-3.0,CCC(=O)Nc1ccc(Cl)c(Cl)c1
+Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
+Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35,CCCCCC(=O)OCC
+chloralose,-1.8869999999999998,1,309.529,3,2,2,88.38000000000001,-1.84,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl 
+Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478,COc1nc(NC(C)C)nc(NC(C)C)n1
+1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44,CCCCCCC=C
+p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21,Cc1ccc(N)cc1
+aminothiazole,-1.226,1,100.14599999999999,1,1,0,38.91,-0.36,Nc1nccs1 
+Metolcarb,-1.9469999999999998,1,151.165,1,1,1,38.33,-1.8030000000000002,c1ccccc1(OC(=O)NC)
+3-Hexanol,-1.324,1,102.17699999999999,1,0,3,20.23,-0.8,CCCC(O)CC
+9-anthrol,-4.148,1,194.23299999999998,1,3,0,20.23,-4.73,c3ccc2c(O)c1ccccc1cc2c3 
+2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96,Cc1ccc2cc3ccccc3cc2c1
+"1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2,Cc1cccc(C)c1C
+Aminocarb,-2.677,1,208.26099999999997,1,1,2,41.57,-2.36,CNC(=O)Oc1ccc(N(C)C)c(C)c1
+2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74,CCCCCCCC(C)O
+Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
+3-Hexanone,-1.266,1,100.16099999999999,0,0,3,17.07,-0.83,CCCC(=O)CC
+bromoxynil,-3.793,1,276.91499999999996,1,1,0,44.019999999999996,-3.33,Oc1c(Br)cc(C#N)cc1Br 
+"3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39,Clc1ccc(cc1Cl)c2ccccc2 
+Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
+5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54,Oc1cccc2ncccc12 
+Carboxin,-2.927,1,235.30800000000002,1,2,2,38.33,-3.14,CC1=C(SCCO1)C(=O)Nc2ccccc2
+Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81,CCOc2ccc1nc(sc1c2)S(N)(=O)=O 
+Pentachlorophenol,-4.835,1,266.33799999999997,1,1,0,20.23,-4.28,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+Bromochloromethane,-1.5190000000000001,1,129.384,0,0,0,0.0,-0.89,ClCBr
+deoxycorticosterone acetate,-4.4719999999999995,1,372.5050000000002,0,4,3,60.440000000000005,-4.63,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
+benzylurea,-1.5090000000000001,1,150.18099999999998,2,1,2,55.120000000000005,-0.95,NC(=O)NCc1ccccc1 
+Chlortoluron,-3.048,1,212.67999999999998,1,1,1,32.34,-3.483,CN(C)C(=O)Nc1ccc(C)c(Cl)c1
+Linuron,-3.5810000000000004,1,249.09699999999998,1,1,2,41.57,-3.592,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
+Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88,OC1CCCCCC1
+Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl 
+thiopental,-2.96,1,242.34400000000002,2,1,4,58.2,-3.36,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 
+acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.03999999999999,-2.36,CC(=O)Nc1nnc(s1)S(N)(=O)=O 
+Aldrin,-5.511,1,364.914,0,4,0,0.0,-6.307,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
+Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49,C1CCOC1
+o-Nitroaniline,-2.2769999999999997,1,138.126,1,1,1,69.16,-1.96,Nc1ccccc1N(=O)=O
+"2,2',3,3'-PCB",-6.079,1,291.99199999999996,0,2,1,0.0,-7.28,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl
+phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 
+Chlorazine,-3.6630000000000003,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC
+captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O 
+Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O 
+Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
+Carvacrol,-3.2239999999999998,1,150.22099999999998,1,1,1,20.23,-2.08,c1(O)c(C)ccc(C(C)C)c1
+Kepone,-5.112,1,490.6390000000001,0,6,0,17.07,-5.2589999999999995,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
+Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86,CCN(CC)C(=S)SSC(=S)N(CC)CC
+Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1,C1CCCCC1
+Dienochlor,-7.848,1,474.64,0,2,1,0.0,-7.278,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl
+Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O
+1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39,CCCCCCCCO
+Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34,CCSCC
+"1,2-Dichloroethane",-1.374,1,98.96000000000001,0,0,1,0.0,-1.06,ClCCCl
+2-Chloro-2-methylbutane,-2.278,1,106.59599999999999,0,0,1,0.0,-2.51,CCC(C)(C)Cl
+1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32,ClCCBr
+RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 
+Chlorobenzene,-2.975,1,112.55899999999997,0,1,0,0.0,-2.38,Clc1ccccc1
+1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05,CCCCCCCC=C
+p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56,Brc1ccc(I)cc1
+3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36,CCC(C)(O)CC
+Pentylbenzene,-3.8989999999999996,1,148.249,0,1,4,0.0,-4.64,CCCCCc1ccccc1
+testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
+RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749,CCN2c1ccccc1N(C)C(=O)c3ccccc23 
+2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89,CCCCC(C)O
+Propylcyclopentane,-3.16,1,112.21600000000001,0,1,2,0.0,-4.74,CCCC1CCCC1
+Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735,CCOC(=O)c1cncn1C(C)c2ccccc2
+Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16,c2ccc1ocnc1c2
+1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6,CCCCCO
+"N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03,CCN(CC)c1ccccc1
+"1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0,Fc1cccc(F)c1
+3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29,ClCCC#N 
+5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
+Carbofuran,-3.05,1,221.25599999999994,1,2,1,47.56,-2.8,CNC(=O)Oc1cccc2CC(C)(C)Oc12
+"2,6-Dimethylphenol",-2.589,1,122.16699999999999,1,1,0,20.23,-1.29,Cc1cccc(C)c1O
+benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55,c1ccccc1C(O)c2ccccc2
+Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69,CCCCCCCCCC(=O)OC
+Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
+1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43,CC(C)CBr
+Pirimicarb,-2.34,1,238.29099999999997,0,1,2,58.56000000000001,-1.95,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
+1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81,CCCCCCBr
+2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74,CCCC(C)C
+Tetrafluthrin,-6.3389999999999995,1,418.7360000000001,0,2,4,26.3,-7.321000000000001,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
+Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl 
+nifuroxime,-1.8430000000000002,1,156.09699999999998,1,1,2,88.87,-2.19,ON=Cc1ccc(o1)N(=O)=O 
+Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522,Nc1nc[nH]n1
+Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91,BrC(Br)Br
+Trichlorfon,-1.8659999999999999,1,257.437,1,0,3,55.760000000000005,-0.22,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
+Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12
+Phenylmethanol,-1.699,1,108.13999999999997,1,1,1,20.23,-0.4,OCc1ccccc1
+Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 
+4-Bromophenol,-3.1319999999999997,1,173.00900000000001,1,1,0,20.23,-1.09,Oc1ccc(Br)cc1
+2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59,CC(C)Br
+"2,2,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,1,0.0,-4.74,CC(C)CC(C)(C)C
+Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.7960000000000003,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O
+Minoxidil,-1.8090000000000002,1,209.25299999999996,2,2,1,95.10999999999999,-1.989,Nc1cc(nc(N)n1=O)N2CCCCC2 
+Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
+Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O
+"1,4-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-4.07,Brc1ccc(Br)cc1
+Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O
+p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48,Oc1ccc(cc1)c2ccccc2
+pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56,CC1=C(CCCO1)C(=O)Nc2ccccc2 
+Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85,CCOC=C
+4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11,COc1ncnc2nccnc12 
+3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6,CCCCC(C)(O)CC
+3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3
+2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11,COc2ncc1nccnc1n2
+Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57,CNC(=O)Oc1ccccc1C2OCCO2
+isocarbamid,-1.508,1,185.22699999999998,2,1,2,61.440000000000005,-2.15,C1N(C(=O)NCC(C)C)C(=O)NC1
+Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2
+acetyl sulfisoxazole,-2.024,1,293.34800000000007,1,2,3,89.43,-3.59,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C 
+"1,1,1,2-Tetrachloroethane",-2.7939999999999996,1,167.85,0,0,0,0.0,-2.18,ClCC(Cl)(Cl)Cl
+Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11,CC1CCCCC1NC(=O)Nc2ccccc2
+"1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48,Clc1cc(Cl)cc(Cl)c1
+Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1,O=Cc1ccco1
+3-Methylbutan-1-ol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.51,CC(C)CCO
+piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63,O=Cc2ccc1OCOc1c2 
+2-Methylpropene,-1.5730000000000002,1,56.108000000000004,0,0,0,0.0,-2.33,CC(=C)C
+Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19,O=Cc1ccccc1
+Benfuracarb,-5.132999999999999,1,410.53600000000023,0,2,8,68.31,-4.71,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C
+RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.6719999999999997,O2c1ccccc1N(C)C(=O)c3cccnc23 
+Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0,C1c2ccccc2c3ccccc13
+Methylcyclohexane ,-2.891,1,98.18900000000001,0,1,0,0.0,-3.85,CC1CCCCC1
+sulfaguanidine,-0.706,1,214.25,4,1,2,122.05999999999999,-1.99,NC(=N)NS(=O)(=O)c1ccc(N)cc1 
+Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827,COC(=O)c1ccc(O)cc1
+2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11,CC1CCCO1
+Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C
+Salicin,-0.975,1,286.28,5,2,4,119.61000000000001,-0.85,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O
+Ametryn,-3.43,1,227.337,2,1,5,62.730000000000004,-3.04,CCNc1nc(NC(C)C)nc(SC)n1
+Hydroxyprogesterone-17a,-3.8760000000000003,1,330.4680000000001,1,4,1,54.37,-3.8169999999999997,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
+2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29,CCCC(C)O
+benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85,OC(C(=O)c1ccccc1)c2ccccc2
+"2,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.19,Cc1ccc(O)c(C)c1
+ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624,Cc2c(N)c(=O)n(c1ccccc1)n2C
+"2,2',4,5'-PCB",-6.23,1,291.99199999999996,0,2,1,0.0,-6.57,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl 
+Terbutryn,-3.75,1,241.364,2,1,4,62.730000000000004,-4.0,CCNc1nc(NC(C)(C)C)nc(SC)n1
+2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12,Cc2ncc1nccnc1n2
+Danazol,-4.5569999999999995,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C
+1-Iodobutane,-2.841,1,184.01999999999998,0,0,2,0.0,-2.96,CCCCI
+2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4,Brc1ccc2ccccc2c1
+"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.05999999999997,-4.081,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C 
+Benzyltrifluoride,-3.0989999999999998,1,146.111,0,1,0,0.0,-2.51,FC(F)(F)c1ccccc1
+Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
+Dibenzothiophene,-4.5969999999999995,2,184.263,0,3,0,0.0,-4.38,c1ccc2c(c1)sc3ccccc23
+"2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl 
+Warfarin,-3.9130000000000003,1,308.3330000000001,1,3,4,67.50999999999999,-3.8930000000000002,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O 
+hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93,c1ccccc1C(O)C(O)c2ccccc2
+Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66,COC(=O)c1ccccc1C(=O)OC
+Ethyl octanoate,-2.9619999999999997,1,172.26799999999997,0,0,7,26.3,-3.39,CCCCCCCC(=O)OCC
+Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42,CCSSCC
+"1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77,CCOCCOCC
+"1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56,Clc1cc(Cl)c(Cl)cc1Cl
+p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7,Nc1ccc(cc1)c2ccc(N)cc2
+1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73,CCCCCC=C
+Ethirimol,-2.7319999999999998,1,209.29299999999998,2,1,5,57.78,-3.028,CCCCc1c(C)nc(NCC)[nH]c1=O
+Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC
+o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52,Nc1ccccc1Cl
+3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78,COc1cccc(Cl)c1
+Pebulate,-3.1310000000000002,1,203.35099999999997,0,0,6,20.310000000000002,-3.53,CCCCN(CC)C(=O)SCCC
+Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37,CCCCOC=O
+Prednisolone,-2.9739999999999998,1,360.4500000000002,3,4,2,94.83,-3.18,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
+p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11,c1ccc(cc1)c2ccc(cc2)c3ccccc3
+p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96,Oc1ccc(C=O)cc1
+Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79,CBr
+Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.8389999999999995,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O
+5-methylcytosine,-0.257,1,125.13099999999999,2,1,0,71.77000000000001,-1.4580000000000002,Nc1c(C)c[nH]c(=O)n1 
+benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21,c1c(NC(=O)c2ccccc2(I))cccc1
+Riboflavin,-1.865,1,376.36900000000014,5,3,5,161.56,-3.685,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C
+o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7,Fc1ccccc1Br
+Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
+3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64,C1CCCC1
+o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21,Cc1ccccc1N
+Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92,c1(OC)ccc(CC=C)cc1
+karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 
+3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73,CC(C)C=C
+2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02,Oc1ccccn1
+Ethane,-1.1320000000000001,1,30.07,0,0,0,0.0,-1.36,CC
+"1,2-Dichlorobenzene",-3.4819999999999998,1,147.00399999999996,0,1,0,0.0,-3.05,Clc1ccccc1Cl
+mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18,Sc2nc1ccccc1s2 
+"2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl 
+Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.6639999999999997,COc2c1occc1cc3ccc(=O)oc23 
+Acetamide,0.494,1,59.068,1,0,0,43.09,1.58,CC(=O)N
+1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7,Cc1cccc2ccccc12
+Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 
+"3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.17699999999999,1,0,0,20.23,-0.62,CC(O)C(C)(C)C
+Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36,CCCC(=O)OCC
+Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03,CC2=CC(=O)c1ccccc1C2=O 
+Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26,c1ccc2c(c1)ccc3ccccc32
+"2,4-Dimethylpyridine",-2.0980000000000003,1,107.15599999999999,0,1,0,12.89,0.38,Cc1ccnc(C)c1
+1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01,CCCCCCCCCO
+Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17,BrCBr
+Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
+"2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89,Cc1ccc2cc(C)ccc2c1
+Butylate,-3.4530000000000003,1,217.378,0,0,5,20.310000000000002,-3.68,CCSC(=O)N(CC(C)C)CC(C)C
+nitroglycerin,-2.029,1,227.08499999999998,0,0,8,157.11,-2.22,O=N(=O)OCC(CON(=O)=O)ON(=O)=O 
+m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19,Nc1cccc(c1)N(=O)=O
+1-Chlorobutane,-1.94,1,92.56899999999999,0,0,2,0.0,-2.03,CCCCCl
+triforine,-3.715,1,430.9340000000001,2,1,6,64.68,-4.19,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl 
+6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2,Nc3cc2c1ccccc1ccc2c4ccccc34 
+RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706,CCN2c1ccccc1N(C)C(=S)c3cccnc23 
+Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.7960000000000003,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
+"1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46,CCNC(=S)NCC
+"2,3,5-Trichlorophenol",-3.78,1,197.44799999999998,1,1,0,20.23,-2.67,Oc1cc(Cl)cc(Cl)c1Cl
+Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34,CCCCC(=O)OC
+Aniline ,-1.632,1,93.12899999999999,1,1,0,26.02,-0.41,Nc1ccccc1
+Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96,C1=Cc2cccc3cccc1c23
+Atratone,-3.185,1,211.26899999999998,2,1,5,71.96000000000001,-2.084,CCNc1nc(NC(C)C)nc(OC)n1
+Benzo(a)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.699,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
+Bromoethane,-1.5290000000000001,1,108.966,0,0,0,0.0,-1.09,CCBr
+3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99,CCC#CCC
+Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.82999999999998,-5.292999999999999,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C 
+2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73,CCC(=C)C
+phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 
+"1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6,Brc1cc(Br)cc(Br)c1
+Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
+methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436,Cc1cc(=O)[nH]c(=S)[nH]1
+Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56,COc1cc(CC=C)ccc1O
+Pyrene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.176,c1cc2ccc3cccc4ccc(c1)c2c34
+Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338,CC1(C)CON(Cc2ccccc2Cl)C1=O
+2-Butoxyethanol,-0.775,1,118.17599999999999,1,0,5,29.46,-0.42,CCCCOCCO
+Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl
+Androsterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.402,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O
+Flurochloridone,-4.749,1,312.118,0,2,2,20.310000000000002,-4.047,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O
+Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3,c1ccc2ncccc2c1
+methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24,COC(=O)c1cc(O)c(O)c(O)c1 
+fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F 
+Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004,Clc2ccc1oc(=O)[nH]c1c2
+"2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
+alloxan,0.436,1,142.07,2,1,0,92.34,-1.25,O=C1NC(=O)C(=O)C(=O)N1 
+"1,3-Dichloropropane",-1.618,1,112.98700000000001,0,0,2,0.0,-1.62,ClCCCCl
+m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67,Fc1cccc(Br)c1
+p-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.63,Clc1ccc(Br)cc1
+"2,3-Dimethylbutane",-2.5839999999999996,1,86.178,0,0,1,0.0,-3.65,CC(C)C(C)C
+1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94,CCC=C
+cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155,Nc1cc[nH]c(=O)n1 
+"1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04,FC(F)(Cl)C(F)(Cl)Cl
+"O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 
+o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96,COc1ccccc1N(=O)=O
+Prasterone,-3.5639999999999996,1,288.43100000000004,1,4,0,37.3,-4.12,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
+Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.017999999999999,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
+meconin,-0.825,1,196.20199999999997,0,2,2,44.760000000000005,-1.899,c1c(OC)c(OC)C2C(=O)OCC2c1
+Glycerol,0.688,1,92.09400000000001,3,0,2,60.69,1.12,OCC(O)CO
+Guaiacol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O 
+chlorpyrifos,-4.9719999999999995,1,350.591,0,1,6,40.58,-5.67,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 
+Antipyrene,-1.733,1,188.23000000000002,0,2,1,26.93,0.715,Cc1cc(=O)n(c2ccccc2)n1C
+simazine,-2.8110000000000004,1,201.661,2,1,4,62.730000000000004,-4.55,CCNc1nc(Cl)nc(NCC)n1 
+Simetryn,-2.6889999999999996,1,213.31,0,1,3,45.150000000000006,-2.676,CSc1nc(nc(n1)N(C)C)N(C)C
+Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4,C=C
+"3,3-Dimethyl-1-butanol",-1.365,1,102.17699999999999,1,0,1,20.23,-0.5,CC(C)(C)CCO
+5-Allyl-5-ethylbarbital,-1.368,1,196.20599999999996,2,1,3,75.27000000000001,-1.614,O=C1NC(=O)NC(=O)C1(CC)CC=C
+"2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67,Oc1ccc(Cl)c(Cl)c1Cl
+Difenoxuron,-3.928,1,286.331,1,2,4,50.800000000000004,-4.16,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
+4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11,CCc1ccc(C)cc1
+Diisopropylsulfide,-2.162,1,118.24499999999999,0,0,2,0.0,-2.24,CC(C)SC(C)C
+"1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29,O=N(=O)c1cccc(c1)N(=O)=O
+Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
+cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74000000000001,-4.21,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C 
+Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22,Cc1ncc(N(=O)=O)n1CCO
+p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66,Nc1ccc(Cl)cc1
+"2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52,CCCC(C)(C)CO
+Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928,COCCCNc1nc(NC(C)C)nc(SC)n1
+Norea,-2.47,1,222.33199999999994,1,3,1,32.34,-3.1710000000000003,CN(C)C(=O)NC1CC2CC1C3CCCC23
+t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66,CC(C)(C)c1ccccc1
+kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
+prednisolone acetate,-3.5069999999999997,1,402.48700000000014,2,4,3,100.90000000000002,-4.37,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C 
+Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39,CCCOC
+Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55,CC(C)OC(=O)C
+Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55,Brc1ccccc1
+testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
+allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266,O=c1[nH]cnc2[nH]ncc12 
+diphenamid,-3.147,1,239.318,0,2,3,20.310000000000002,-2.98,CN(C)C(=O)C(c1ccccc1)c2ccccc2 
+phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61,O=C1NC(=O)c2ccccc12 
+Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
+Methyl benzoate ,-2.4619999999999997,1,136.14999999999998,0,1,1,26.3,-1.85,COC(=O)c1ccccc1
+1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807,Cn1ccc(=O)[nH]c1=O
+oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 
+"2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl 
+Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.28999999999999,-3.29,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
+Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1,C1CC=CC1
+alloxantin,0.919,1,286.156,6,2,1,191.0,-1.99,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)
+Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88,CCCCCCCCC
+5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59,c1cccc2c3c(C)cc4ccccc4c3ccc12
+Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33,CCOc1ccccc1
+ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0,CCOC(=O)C=Cc1ccccc1
+Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.4989999999999997,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
+p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74,Cc1ccc(cc1)S(=O)(=O)N
+Chlorbufam,-3.6289999999999996,1,223.659,1,1,2,38.33,-2.617,CC(OC(=O)Nc1cccc(Cl)c1)C#C
+Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.7539999999999996,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23
+2-Methyl-3-pentanol,-1.308,1,102.17699999999999,1,0,2,20.23,-0.7,CCC(O)C(C)C
+fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O 
+Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O
+Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53,CCCCCCC
+1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22,Oc1cccc2ccccc12
+"cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3,C/C1CCCCC1\C
+Cholanthrene,-5.942,2,254.33199999999997,0,5,0,0.0,-7.85,C1Cc2c3c1cccc3cc4c2ccc5ccccc54
+Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C
+2-Heptanone,-1.554,1,114.18799999999999,0,0,4,17.07,-1.45,CCCCCC(=O)C
+Acephate,-0.41600000000000004,1,183.16899999999998,1,0,3,55.4,0.54,COP(=O)(NC(C)=O)SC 
+DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14,CCCCSP(=O)(SCCCC)SCCCC
+Trichlomethiazide,-2.98,1,380.66200000000003,3,2,2,118.35999999999999,-2.68,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl 
+2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56,CC=C(C)C
+"1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31,Cc1ccc(C)c(C)c1
+"2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21,Oc1cc(Cl)c(Cl)cc1Cl
+phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78,c1ccc2c(c1)cnc3ccccc23 
+3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98,CCCC(C)(O)CC
+Octane,-3.324,1,114.232,0,0,5,0.0,-5.24,CCCCCCCC
+Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35,c1ccc2cc3ccccc3cc2c1
+Phenylhydrazine,-1.8659999999999999,1,108.14399999999998,2,1,1,38.05,0.07,NNc1ccccc1
+Cyclooctane,-3.355,2,112.21600000000001,0,1,0,0.0,-4.15,C1CCCCCCC1
+"5,5-Diallylbarbital",-1.4709999999999999,1,208.21699999999996,2,1,4,75.27000000000001,-2.077,O=C1NC(=O)NC(=O)C1(CC=C)CC=C
+Trichloromethane,-1.8119999999999998,1,119.37800000000001,0,0,0,0.0,-1.17,ClC(Cl)Cl
+1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27,CC1=CCCCC1
+Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 
+Benzo(j)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.0,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45
+2-Ethylbutanal,-1.5230000000000001,1,100.16099999999999,0,0,3,17.07,-1.52,CCC(CC)C=O
+Dipropyl ether,-1.426,1,102.17699999999999,0,0,4,9.23,-1.62,CCCOCCC
+1-Tetradecanol,-4.231,1,214.39299999999994,1,0,12,20.23,-5.84,CCCCCCCCCCCCCCO
+"2,3,6-Trichlorophenol",-3.572,1,197.44799999999998,1,1,0,20.23,-2.64,Oc1c(Cl)ccc(Cl)c1Cl
+Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96,NC(=O)N
+1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64,CCCC#C
+"1,3-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-3.54,Brc1cccc(Br)c1
+1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4,CCCCCCCCCCCCCCCCCCO
+hematein,-1.795,1,300.266,4,4,0,107.22000000000001,-2.7,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21
+hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl 
+Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52,CC(C)CCOC=O
+biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 
+Triethyl phosphate,-0.953,1,182.15599999999998,0,0,6,44.760000000000005,0.43,CCOP(=O)(OCC)OCC
+Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl 
+2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62,CC(C)N(=O)=O
+Carbazole,-3.8360000000000003,2,167.21099999999998,1,3,0,15.79,-5.27,c1ccc2c(c1)[nH]c3ccccc32
+Erythritol,0.675,1,122.11999999999999,4,0,3,80.92,0.7,OCC(O)C(O)CO
+Risocaine,-2.7089999999999996,1,179.21899999999997,1,1,3,52.32,-2.452,CCCOC(=O)c1ccc(N)cc1
+Succinimide,0.282,1,99.089,1,1,0,46.17,0.3,O=C1CCC(=O)N1
+bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C 
+RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.6339999999999995,CCN2c1ncccc1N(C)C(=S)c3cccnc23 
+Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03,C1CCOCC1
+1-Heptyne,-2.155,1,96.17299999999999,0,0,3,0.0,-3.01,CCCCCC#C
+3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2
+Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32,CCOC(=O)c1ccccc1
+1-Chloro-2-methylpropane,-1.9240000000000002,1,92.569,0,0,1,0.0,-2.0,ClCC(C)C
+Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C 
+methyl laurate,-4.025,1,214.34899999999996,0,0,10,26.3,-4.69,CCCCCCCCCCCC(=O)OC
+Napthacene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.6,c1ccc2cc3cc4ccccc4cc3cc2c1
+1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08,CCCCCBr
+trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82,CCCC/C=C/C
+Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26,Cc1ncc(N(=O)=O)n1CCO 
+Pentylcyclopentane,-3.8689999999999998,1,140.26999999999998,0,1,4,0.0,-6.08,CCCCCC1CCCC1
+"2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl 
+5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.148,O=C1NC(=O)NC(=O)C1(CC)C(C)C
+"1,1,1-Trichloroethane",-2.2319999999999998,1,133.405,0,0,0,0.0,-2.0,CC(Cl)(Cl)Cl
+Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06,O=C2NC(=O)C1(CCCCC1)C(=O)N2
+dimetan,-2.3040000000000003,1,211.26099999999994,0,1,1,46.61,-0.85,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 
+4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19,Cc1ccc(Br)cc1
+Rovral,-4.004,1,330.17100000000005,1,2,2,69.72,-4.376,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
+Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
+"2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05,Cc1cc(C)c(O)c(C)c1
+Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64,c1ccccc1
+p-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-4.03,Clc1ccc(I)cc1
+Metoxuron,-2.6830000000000003,1,228.67899999999997,1,1,2,41.57,-2.5639999999999996,COc1ccc(NC(=O)N(C)C)cc1Cl
+propachlor,-3.0180000000000002,1,211.69200000000004,0,1,3,20.310000000000002,-2.48,CC(C)N(C(=O)CCl)c1ccccc1 
+Styrene,-2.85,1,104.15199999999997,0,1,1,0.0,-2.82,C=Cc1ccccc1
+Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48,COCOC
+o-Xylene ,-3.0039999999999996,1,106.16799999999999,0,1,0,0.0,-2.8,Cc1ccccc1C
+Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47,CCC(C)O
+"1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17,Oc1ccc(O)cc1
+Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04,C1c2ccccc2c3cc4ccccc4cc13
+hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4,O=C1CNC(=O)N1 
+4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59,c1(O)cc(O)ccc1CCCCCC
+allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83,C=CCS(=O)SCC=C
+"5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01,Cc1c(C)c2c3ccccc3ccc2c4ccccc14
+Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
+uric acid,-0.541,1,168.112,4,2,0,114.36999999999998,-3.93,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 
+"2,3,4,6-Tetrachlorophenol",-4.203,1,231.89299999999997,1,1,0,20.23,-3.1,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
+DDT,-6.638,1,354.491,0,2,2,0.0,-7.15,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
+Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01,CC(C)COC=O
+RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 
+Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84,CCCCCC
+methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46,COC(=O)c1cccnc1 
+Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.35999999999999,-3.59,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
+"2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl 
+Triphenylene,-5.568,2,228.29399999999998,0,4,0,0.0,-6.726,c1ccc2c(c1)c3ccccc3c4ccccc24
+Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2
+Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
+2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51,CCc1ccccn1
+Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
+Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345,c1ccc(cc1)c2ccccc2
+Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364,CN(C)c1nc(nc(n1)N(C)C)N(C)C
+Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.23299999999998,2,2,0,75.27,-3.168,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 
+Fructose,0.47100000000000003,1,180.156,5,1,2,110.38000000000001,0.64,OCC1OC(O)(CO)C(O)C1O
+"3,5-Dimethylphenol",-2.6519999999999997,1,122.16699999999997,1,1,0,20.23,-1.4,Cc1cc(C)cc(O)c1
+Barban,-4.16,1,258.104,1,1,2,38.33,-4.37,ClCC#CCOC(=O)Nc1cccc(Cl)c1
+p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843,CC(=O)Nc1ccc(Cl)cc1
+"2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
+"2,2-Dimethylbutane",-2.5839999999999996,1,86.17799999999998,0,0,0,0.0,-3.55,CCC(C)(C)C
+N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28,CNc1ccccc1
+Hydrocortisone 21-acetate,-3.6919999999999997,1,404.5030000000002,2,4,3,100.90000000000002,-4.88,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
+Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.6039999999999996,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
+3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1cccc(Cl)c1
+chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl 
+5-Methyl-5-ethylbarbituric acid,-0.9109999999999999,1,170.16799999999998,2,1,1,75.27000000000001,-1.228,O=C1NC(=O)NC(=O)C1(C)CC
+Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08,C(c1ccccc1)c2ccccc2
+Propazine,-3.3289999999999997,1,229.71500000000003,2,1,4,62.730000000000004,-4.43,CC(C)Nc1nc(Cl)nc(NC(C)C)n1
+2-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.11,CCCC(C)CO
+2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08,CCCCC(C)(C)O
+Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77,CCc1ccccc1
+Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
+Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
+Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
+Prometryn,-3.693,1,241.364,2,1,5,62.730000000000004,-4.1,CSc1nc(NC(C)C)nc(NC(C)C)n1
+Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
+"2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72,Cc1cc2ccccc2cc1C
+"2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25,Clc1ccc(cc1)c2cc(Cl)ccc2Cl 
+"2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl 
+2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31,NC(N)=NC#N 
+Chloropicrin,-1.8659999999999999,1,164.375,0,0,0,43.14,-2.0,ClC(Cl)(Cl)N(=O)=O
+"2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21,Clc1cccc(Cl)c1c2ccccc2 
+p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49,COc1ccc(C=O)cc1
+4-Nitroacetanilide,-2.219,1,180.16299999999998,1,1,2,72.24000000000001,-2.6919999999999997,CC(=O)Nc1ccc(cc1)N(=O)=O
+Ethyl heptanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-2.74,CCCCCCC(=O)OCC
+indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16,c2ccc1[nH]ncc1c2 
+triamcinolone acetonide,-3.928,1,434.50400000000025,2,5,2,93.06000000000002,-4.31,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO 
+guanine,-0.67,1,151.129,3,2,0,100.44999999999999,-3.583,Nc2nc1[nH]cnc1c(=O)[nH]2 
+Stanolone,-3.8819999999999997,1,290.44699999999995,1,4,0,37.3,-4.743,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O 
+1-Hexene-3-ol,-1.199,1,100.16099999999999,1,0,3,20.23,-0.59,CCCC(O)C=C
+norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 
+Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85,CCCCOCCCC
+RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 
+Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972,Nc1nc(=O)[nH]cc1F
+stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC 
+2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72,CCCCCC(C)(C)O
+Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23,Cc1c(C)c(C)c(C)c(C)c1C
+Pteridine,-0.9059999999999999,2,132.12599999999998,0,2,0,51.56,0.02,c2cnc1ncncc1n2
+Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
+indoline,-2.195,2,119.16699999999999,1,2,0,12.03,-1.04,c2ccc1NCCc1c2 
+1-Nitronapthalene,-3.4139999999999997,1,173.171,0,2,1,43.14,-3.54,O=N(=O)c1cccc2ccccc12
+3-Methyl-2-pentanone,-1.266,1,100.16099999999999,0,0,2,17.07,-0.67,CCC(C)C(=O)C
+bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 
+Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26,CN(=O)=O
+Triallate,-4.578,1,304.66999999999996,0,0,4,20.310000000000002,-4.88,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
+Indole,-2.654,2,117.15099999999997,1,2,0,15.79,-1.52,c2ccc1[nH]ccc1c2
+Androstenedione,-3.3930000000000002,1,286.415,0,4,0,34.14,-3.69,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
+Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
+Ethylcyclohexane,-3.245,1,112.21600000000001,0,1,1,0.0,-4.25,CCC1CCCCC1
+Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
+RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 
+Carbaryl,-3.0869999999999997,1,201.225,1,2,1,38.33,-3.2239999999999998,CNC(=O)Oc1cccc2ccccc12
+Ethyne,-0.252,1,26.037999999999997,0,0,0,0.0,0.29,C#C
+"3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38,Cc1cncc(C)c1
+"1,4-Cyclohexadiene",-1.8419999999999999,2,80.12999999999998,0,1,0,0.0,-2.06,C1C=CCC=C1
+Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.5180000000000002,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
+1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92,CC(O)c1ccccc1
+"1,2-Dichloropropane",-1.794,1,112.98700000000001,0,0,1,0.0,-1.6,CC(Cl)CCl
+2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46,CCCC=C(CC)C=O
+methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 
+"2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14,Clc1ccc(cc1)c2c(Cl)cccc2Cl 
+Triclosan,-5.645,1,289.54499999999996,1,2,2,29.46,-4.46,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
+Corticosterone,-3.4539999999999997,1,346.46700000000016,2,4,2,74.6,-3.24,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
+"1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4,Cc1cc(C)cc(C)c1
+dioctyl phthalate,-7.148,1,390.56400000000036,0,1,16,52.60000000000001,-5.115,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC 
+1-Pentadecanol,-4.586,1,228.41999999999993,1,0,13,20.23,-6.35,CCCCCCCCCCCCCCCO
+"2,2',6,6'-PCB",-5.915,1,291.99199999999996,0,2,1,0.0,-7.39,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl 
+"5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742,O=C1NC(=O)NC(=O)C1(C)C
+2-Iodopropane,-2.4859999999999998,1,169.993,0,0,0,0.0,-2.09,CC(C)I
+"1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1,O=N(=O)c1ccccc1N(=O)=O
+3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12,CC(C)C(=O)C
+Tricyclazole,-2.8680000000000003,1,189.24300000000002,0,3,0,30.19,-2.07,Cc2cccc3sc1nncn1c23 
+2-Octanone,-1.909,1,128.21499999999997,0,0,5,17.07,-2.05,CCCCCCC(=O)C
+Methyl nonanoate,-2.9619999999999997,1,172.268,0,0,7,26.3,-3.38,CCCCCCCCC(=O)OC
+Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
+Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
+Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349,O=C2NC(=O)C1(CCCC1)C(=O)N2
+Cycluron,-2.6289999999999996,1,198.30999999999992,1,1,1,32.34,-2.218,CN(C)C(=O)NC1CCCCCCC1
+Mirex,-6.155,1,545.5460000000002,0,6,0,0.0,-6.8,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
+aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O 
+3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24,CCC(O)CC
+p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49,Cc1ccc(cc1)N(=O)=O
+bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 
+Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878,Nc2cnn(c1ccccc1)c(=O)c2Cl
+2-Methylbutan-2-ol,-0.9540000000000001,1,88.14999999999998,1,0,1,20.23,0.15,CCC(C)(C)O
+p-Cresol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.73,Cc1ccc(O)cc1
+Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15,CCOC=O
+Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19,C1CCC2CCCCC2C1
+Butanethiol ,-1.676,1,90.19099999999999,1,0,2,0.0,-2.18,CCCCS
+Benzo(e)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-7.8,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
+Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54,ClC(=C(Cl)Cl)Cl
+3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28,CCC(=O)CC
+Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15,C=CC#N
+Flumethasone,-3.5389999999999997,1,410.4570000000002,3,4,2,94.83,-5.6129999999999995,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
+Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239,CCNc1nc(NC(C)(C)C)nc(OC)n1
+3-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.16,CCCCC(C)CC
+"1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68,BrCCBr
+Isoprocarb,-2.734,1,193.24599999999998,1,1,2,38.33,-2.863,CNC(=O)Oc1ccccc1C(C)C
+Niridazole,-1.9480000000000002,1,214.20600000000002,1,2,2,88.37,-3.22,O=C1NCCN1c2ncc(s2)N(=O)=O
+Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68,C1c2ccccc2c3ccc4ccccc4c13
+2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46,COc1ccccc1Cl
+Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
+"P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 
+Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45,N(=Nc1ccccc1)c2ccccc2
+4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77,CC(C)c1ccc(C)cc1
+"2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79,Oc1c(Cl)cccc1Cl
+Sucrose,0.31,1,342.297,8,2,5,189.52999999999997,0.79,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O 
+d-inositol,-0.887,1,180.156,6,1,0,121.38000000000001,0.35,OC1C(O)C(O)C(O)C(O)C1O
+Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O
+Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.1109999999999998,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O
+Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O
+"1,2-Dibromobenzene",-4.172,1,235.90599999999998,0,1,0,0.0,-3.5,Brc1ccccc1Br
+"2,4,6-Trichlorophenol",-3.648,1,197.44799999999998,1,1,0,20.23,-2.34,Oc1c(Cl)cc(Cl)cc1Cl
+RTI 20,-3.6630000000000003,1,255.29199999999997,0,3,2,20.310000000000002,-4.7989999999999995,C2c1ccccc1N(CCF)C(=O)c3ccccc23 
+"2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999997,0,0,2,17.07,-1.3,CC(C)C(=O)C(C)C
+gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC)
+Caffeine,-1.4980000000000002,1,194.19399999999996,0,2,0,61.82,-0.8759999999999999,Cn1cnc2n(C)c(=O)n(C)c(=O)c12
+Spironolactone,-3.842,1,416.58300000000025,0,5,1,60.44,-4.173,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45
+Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96,O(c1ccccc1)c2ccccc2
+"2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl 
+nicotinamide,-0.9640000000000001,1,122.12699999999997,1,1,1,55.980000000000004,0.61,NC(=O)c1cccnc1 
+Thiophenol ,-2.758,1,110.18099999999997,1,1,0,0.0,-2.12,Sc1ccccc1
+XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004,CNC(=O)Oc1cc(C)cc(C)c1
+Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
+Dimethyldisulfide,-1.524,1,94.20400000000001,0,0,1,0.0,-1.44,CSSC
+Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96,NC(=O)c1ccccc1
+o-Chlorobromobenzene,-3.84,1,191.45499999999998,0,1,0,0.0,-3.19,Clc1ccccc1Br
+Monotropitoside,-1.493,1,446.40500000000003,6,3,6,184.6,-0.742,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O
+RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 
+"3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34,Oc1cc(Cl)cc(Cl)c1
+1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85,Cc1cccc2c1ccc3ccccc32
+2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11,CCCCC(CC)CO
+Diallate,-3.827,1,270.225,0,0,4,20.310000000000002,-4.2860000000000005,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
+Toluene ,-2.713,1,92.14099999999999,0,1,0,0.0,-2.21,Cc1ccccc1
+Cycloheptene,-2.5989999999999998,2,96.173,0,1,0,0.0,-3.18,C1CCC=CCC1
+Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
+1-Decanol,-2.8139999999999996,1,158.285,1,0,8,20.23,-3.63,CCCCCCCCCCO
+"3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23,CCC(C)(C)CC
+vamidothion,-1.446,1,287.34299999999996,1,0,8,64.63000000000001,1.1440000000000001,CNC(=O)C(C)SCCSP(=O)(OC)(OC)
+"2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
+Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01,CCCC=O
+dexamethasone acetate,-3.9330000000000003,1,434.5040000000003,2,4,3,100.9,-4.9,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O 
+Butane,-1.9069999999999998,1,58.123999999999995,0,0,1,0.0,-2.57,CCCC
+o-Methoxyphenol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O
+Fluoromethalone,-3.5069999999999997,1,376.46800000000013,2,4,1,74.6,-4.099,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
+Pentachloroethane,-3.3819999999999997,1,202.29500000000002,0,0,0,0.0,-2.6,ClC(Cl)C(Cl)(Cl)Cl
+Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35,CCOC(=O)c1ccccc1C(=O)OCC
+2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1,CC(C)CO
+Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12,CC(C)Cc1ccccc1
+Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34,ICI
+4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4,CCCC(O)CCC
+Pentyl acetate,-1.8330000000000002,1,130.18699999999998,0,0,4,26.3,-1.89,CCCCCOC(=O)C
+"2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37,Oc1c(Cl)c(Cl)cc(Cl)c1Cl
+Propylbenzene ,-3.281,1,120.19499999999995,0,1,2,0.0,-3.37,CCCc1ccccc1
+"1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74,FC(F)(Cl)C(F)(F)Cl
+2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,CC=CC=O
+tetramethylurea,-0.495,1,116.16399999999999,0,0,0,23.550000000000004,0.94,CN(C)C(=O)N(C)C 
+salicylanilide,-3.782,1,213.23600000000002,2,2,2,49.33,-3.59,c1ccccc1NC(=O)c2c(O)cccc2
+Sulfallate,-3.2539999999999996,1,223.79399999999998,0,0,4,3.24,-3.39,CCN(CC)C(=S)SCC(Cl)=C
+Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06,ClCC
+Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
+Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3
+cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C\C
+Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.25999999999996,2,2,0,75.27,-2.9819999999999998,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2
+butacarb,-4.6419999999999995,1,263.381,1,1,1,38.33,-4.24,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1
+Eriodictyol,-3.1519999999999997,1,288.255,4,3,1,107.22000000000001,-3.62,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3
+Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12,O=C(c1ccccc1)c2ccccc2
+Eicosane,-7.5760000000000005,1,282.5559999999999,0,0,17,0.0,-8.172,CCCCCCCCCCCCCCCCCCCC
+hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92,N(Nc1ccccc1)c2ccccc2 
+2-Ethyl-1-butanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.17,CCC(CC)CO
+4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02,Oc1ccncc1
+"cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3,Cl\C=C/Cl
+Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3,CC1CCCC1
+4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8,CC(C)CC(C)O
+RTI 11,-3.125,1,254.28900000000002,1,3,0,55.56,-3.928,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 
+Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
+Isocarboxazid,-2.251,1,231.25500000000002,2,2,4,67.16,-2.461,Cc1cc(no1)C(=O)NNCc2ccccc2
+Dichlorophen,-4.9239999999999995,1,269.127,2,2,2,40.46,-3.9530000000000003,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
+Anthraquinone,-3.34,1,208.21599999999998,0,3,0,34.14,-5.19,O=C1c2ccccc2C(=O)c3ccccc13
+Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
+parabanic acid,1.091,1,114.05999999999999,2,1,0,75.27,-0.4,O=C1NC(=O)C(=O)N1 
+Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
+Chlorthalidone,-2.5639999999999996,1,338.7720000000001,3,3,2,109.49000000000001,-3.451,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
+Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21,CC(C)COC(=O)C
+"2,2,3-Trimethylbutane",-2.9219999999999997,1,100.20499999999998,0,0,0,0.0,-4.36,CC(C)C(C)(C)C
+"2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl 
+Phthalonitrile,-1.7169999999999999,1,128.13399999999996,0,1,0,47.58,-2.38,N#Cc1ccccc1C#N
+m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44,Cc1cccc(c1)N(=O)=O
+halothane,-2.608,1,197.381,0,0,0,0.0,-1.71,FC(F)(F)C(Cl)Br 
+Oxamyl,-0.9079999999999999,1,219.266,1,0,1,70.99999999999999,0.106,CNC(=O)ON=C(SC)C(=O)N(C)C
+Thiometon,-3.323,1,246.35899999999998,0,0,7,18.46,-3.091,CCSCCSP(=S)(OC)OC
+2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18,CCC(C)C

smi-ted/finetune/moleculenet/esol/valid.csv

@@ -0,0 +1,114 @@
+Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
+Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0,N#Cc1ccccc1
+Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661,CCCCC1(CC)C(=O)NC(=O)NC1=O
+cyclobarbital,-2.421,1,236.27099999999993,2,2,2,75.27000000000001,-2.17,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 
+"1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14,Cc1ccc(C)c2ccccc12
+"Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O
+Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,CC1(C)C2CCC1(C)C(=O)C2
+Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,CC(C)C1CCC(C)CC1=O
+Isopropylbenzene ,-3.265,1,120.19499999999995,0,1,1,0.0,-3.27,CC(C)c1ccccc1
+Ioxynil,-4.615,1,370.91499999999996,1,1,0,44.019999999999996,-3.61,Oc1c(I)cc(C#N)cc1I
+theobromine,-1.05,1,180.16699999999997,1,2,0,72.68,-2.523,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 
+Glyceryl triacetate,-1.285,1,218.20499999999998,0,0,5,78.9,-0.6,CC(=O)OCC(COC(=O)C)OC(=O)C
+"3,4-Dimethylpyridine",-2.0669999999999997,1,107.15599999999999,0,1,0,12.89,0.36,Cc1ccncc1C
+Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0,CI
+Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
+Pentamethylbenzene,-3.9930000000000003,1,148.249,0,1,0,0.0,-4.0,Cc1cc(C)c(C)c(C)c1C
+6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139,COc2cnc1ncncc1n2
+4-Methylbiphenyl,-4.4239999999999995,1,168.239,0,2,1,0.0,-4.62,Cc1ccc(cc1)c2ccccc2
+2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3,CCCCCCCCC(=O)C
+"1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62,Oc1ccccc1O
+Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
+Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89,CN(C)C(=O)Nc1ccc(Cl)cc1
+"1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74,ClC(Cl)C(Cl)Cl
+Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
+hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334,CCCCCCCCCCCCCCCCCCCCCCCCCC
+Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29,OC1CCCCCCC1
+"2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl 
+Benzo(b)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.23,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
+Carbanilide,-3.611,1,212.25199999999998,2,2,2,41.13,-3.15,O=C(Nc1ccccc1)Nc2ccccc2
+"1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39,O=N(=O)c1ccc(cc1)N(=O)=O
+Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59,C1CCC=CC1
+Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
+Amitraz,-5.5329999999999995,1,293.41400000000004,0,2,4,27.96,-5.47,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
+metharbital,-1.6580000000000001,1,198.22199999999998,1,1,2,66.48,-2.23,CCC1(CC)C(=O)NC(=O)N(C)C1=O 
+"2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0,Cc1c(cccc1N(=O)=O)N(=O)=O
+Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
+"1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5,c1(Br)c(Br)cc(Br)cc1
+p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37,Nc1ccc(cc1)N(=O)=O
+Lactose,1.071,1,342.297,8,2,4,189.52999999999997,-0.244,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O
+Glafenine,-5.052,1,372.80800000000016,3,3,6,91.67999999999999,-4.571000000000001,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23
+DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
+t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15,CC(C)(C)Cc1ccccc1
+o-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.54,Clc1ccccc1I
+3-Methyl-2-butanol,-0.9540000000000001,1,88.14999999999999,1,0,1,20.23,-0.18,CC(C)C(C)O
+Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6,CCI
+"1,3,5-Trinitrobenzene",-2.324,1,213.10499999999996,0,1,3,129.42000000000002,-2.89,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
+1-aminoacridine,-3.542,1,194.23700000000002,1,3,0,38.91,-4.22,Nc2cccc3nc1ccccc1cc23 
+Benzo(k)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.49,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45
+"Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.9809999999999999,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
+1-Iodopropane,-2.4859999999999998,1,169.993,0,0,1,0.0,-2.29,CCCI
+1-Propanol,-0.33399999999999996,1,60.096,1,0,1,20.23,0.62,CCCO
+"Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
+Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54,BrC(Cl)Cl
+adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) 
+2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29,CCc1ccc2ccccc2c1
+"2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl 
+Fluridone,-4.249,1,329.32099999999997,0,3,2,22.0,-4.445,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
+"1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59,CC1CO1
+Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28,CCCCCOC(=O)CC
+5-Allyl-5-isopropylbarbital,-1.706,1,210.23299999999998,2,1,3,75.27000000000001,-1.7080000000000002,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C
+"2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
+Propionitrile,-0.26899999999999996,1,55.07999999999999,0,0,0,23.79,0.28,CCC#N
+7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001,Cc2cnc1cncnc1n2
+"N,N-Dimethylacetamide",0.12300000000000001,1,87.12199999999999,0,0,0,20.310000000000002,1.11,CN(C)C(=O)C
+Anisole,-2.3680000000000003,1,108.13999999999997,0,1,1,9.23,-1.85,COc1ccccc1
+chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C
+Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82,c1ccoc1
+3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
+Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75,ClC=C
+Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14,BrC(Br)(Br)Br
+2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06,Oc1ccccc1Cl
+Terbacil,-3.033,1,216.66799999999998,1,1,0,54.86,-2.484,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
+Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
+Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C 
+borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,CC1(C)C2CCC1(C)C(O)C2
+thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273,Sc1nccc(=O)[nH]1 
+Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28,CC(=O)c1ccccc1
+"2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28,CCC(C)C(C)C
+Coumaphos,-5.04,1,362.77100000000013,0,2,6,57.9,-5.382000000000001,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2
+"1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04,Clc1cccc(Cl)c1
+thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39,c1ccccc1SC
+Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
+"2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl 
+"1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09,C=CCC=C
+DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O
+2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7,OCCOc1ccccc1
+Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O
+Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66,CCOC(=O)CC
+p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03,CC(=O)Nc1ccc(O)cc1
+1-Dodecanol,-3.523,1,186.33899999999997,1,0,10,20.23,-4.8,CCCCCCCCCCCCO
+2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49,CCCC(C)(C)O
+"1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68,C=CCCC=C
+1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23,CCCCC=C
+2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58,CCCCCCCC(=O)C
+Chloropham,-3.5439999999999996,1,213.66400000000002,1,1,2,38.33,-3.38,CC(C)OC(=O)Nc1cccc(Cl)c1
+Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23,CCOP(=S)(OCC)SCCSCC
+diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
+Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4,CCCCCCCCCCCCCCCC
+"1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97,Fc1ccc(F)cc1
+1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06,CCCCCCCCBr
+4-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.14,CC(C)CCCO
+Norethisterone,-2.6689999999999996,1,314.42500000000007,2,4,0,57.53,-4.57,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
+2-Hexanone,-1.2,1,100.16099999999999,0,0,3,17.07,-0.8,CCCCC(=O)C
+Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O
+3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85,CCC(O)(CC)CC
+oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
+3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47,CCCCC(O)CC
+Thiram,-2.444,1,240.44400000000002,0,0,0,6.48,-3.9,CN(C)C(=S)SSC(=S)N(C)C 
+"1,2,4,5-Tetramethylbenzene",-3.6639999999999997,1,134.22199999999998,0,1,0,0.0,-4.59,Cc1cc(C)c(C)cc1C
+Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
+"2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4,CC(C)(C)CO
+Propylene,-1.235,1,42.080999999999996,0,0,0,0.0,-1.08,CC=C
+Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 
+Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06,CCCCc1ccccc1

smi-ted/finetune/moleculenet/freesolv/test.csv

@@ -0,0 +1,66 @@
+iupac,smiles,expt,calc
+2-methylpentan-2-ol,CCCC(C)(C)O,-3.92,-2.779
+ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1,-10.644
+"penta-1,4-diene",C=CCC=C,0.93,2.357
+2-hydroxybenzaldehyde,c1ccc(c(c1)C=O)O,-4.68,-8.809
+simazine,CCNc1nc(nc(n1)Cl)NCC,-10.22,-10.914
+"1,1-difluoroethane",CC(F)F,-0.11,0.226
+ethanamine,CCN,-4.5,-3.156
+3-methoxyphenol,COc1cccc(c1)O,-7.66,-6.969
+imidazole,c1cnc[nH]1,-9.63,-7.972
+3-hydroxybenzonitrile,c1cc(cc(c1)O)C#N,-9.65,-7.739
+4-chlorophenol,c1cc(ccc1O)Cl,-7.03,-5.373
+[(2S)-butan-2-yl] nitrate,CC[C@H](C)O[N+](=O)[O-],-1.82,-1.864
+"1,4-dichloro-2-phenyl-benzene",c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46,-1.903
+cyclopropane,C1CC1,0.75,2.485
+propyl formate,CCCOC=O,-2.48,-3.699
+"1,4-dimethylpiperazine",CN1CCN(CC1)C,-7.58,-7.874
+"N,N-diethylethanamine",CCN(CC)CC,-3.22,-1.955
+"3,4-dimethylpyridine",Cc1ccncc1C,-5.22,-3.201
+2-methoxypropane,CC(C)OC,-2.01,-0.657
+"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53,-1.147
+4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5,-7.024
+"3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one",COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03,-14.106
+hexan-1-ol,CCCCCCO,-4.4,-3.0
+naphthalene,c1ccc2ccccc2c1,-2.4,-3.213
+N-isopropylpropan-2-amine,CC(C)NC(C)C,-3.22,-1.985
+heptan-1-amine,CCCCCCCN,-3.79,-2.554
+"(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol",COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74,-13.424
+butane-1-thiol,CCCCS,-0.99,-0.174
+"2,6-dichlorosyringaldehyde",COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68,-9.846
+benzyl chloride,c1ccc(cc1)CCl,-1.93,-1.742
+methylcyclohexane,CC1CCCCC1,1.7,1.679
+alachlor,CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21,-6.851
+iodobenzene,c1ccc(cc1)I,-1.74,-1.057
+chlorobenzene,c1ccc(cc1)Cl,-1.12,-0.475
+heptanal,CCCCCCC=O,-2.67,-2.704
+2-nitroaniline,c1ccc(c(c1)N)[N+](=O)[O-],-7.37,-7.66
+methylsulfinylmethane,CS(=O)C,-9.280000000000001,-8.243
+"1,1,2,2-tetrachloroethane",C(C(Cl)Cl)(Cl)Cl,-2.37,-0.534
+1-bromoheptane,CCCCCCCBr,0.34,1.223
+1-cyclopropylethanone,CC(=O)C1CC1,-4.61,-3.043
+pyrrole,c1cc[nH]c1,-4.78,-4.014
+diflunisal,c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4,-6.613
+"1,4-dimethylcyclohexane",CC1CCC(CC1)C,2.11,1.918
+"(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone",C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75,-3.344
+ketoprofen,C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78,-17.242
+2-methylpent-1-ene,CCCC(=C)C,1.47,2.486
+"1,4-dimethylnaphthalene",Cc1ccc(c2c1cccc2)C,-2.82,-3.081
+methyldisulfanylmethane,CSSC,-1.83,-0.093
+propyl acetate,CCCOC(=O)C,-2.79,-3.486
+ethyldisulfanylethane,CCSSCC,-1.64,-0.979
+pentan-2-one,CCCC(=O)C,-3.52,-3.166
+diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSCC,-4.37,-6.427
+1-(4-pyridyl)ethanone,CC(=O)c1ccncc1,-7.62,-7.566
+2-methylprop-1-ene,CC(=C)C,1.16,2.327
+1-butoxybutane,CCCCOCCCC,-0.83,0.139
+3-methylhexane,CCC[C@H](C)CC,2.71,2.81
+naproxen,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21,-12.199
+methanethiol,CS,-1.2,-0.273
+chloroethane,CCCl,-0.63,0.775
+methyl propanoate,CCC(=O)OC,-2.93,-3.652
+oct-1-ene,CCCCCCC=C,1.92,2.895
+1-propoxypropane,CCCOCCC,-1.16,-0.004
+isobutylbenzene,CC(C)Cc1ccccc1,0.16,-0.257
+2-methoxyphenol,COc1ccccc1O,-5.94,-4.746
+1-chloroheptane,CCCCCCCCl,0.29,1.467

smi-ted/finetune/moleculenet/freesolv/train.csv

@@ -0,0 +1,513 @@
+iupac,smiles,expt,calc
+"4-methoxy-N,N-dimethyl-benzamide",CN(C)C(=O)c1ccc(cc1)OC,-11.01,-9.625
+methanesulfonyl chloride,CS(=O)(=O)Cl,-4.87,-6.219
+2-ethylpyrazine,CCc1cnccn1,-5.45,-5.809
+heptan-1-ol,CCCCCCCO,-4.21,-2.917
+"3,5-dimethylphenol",Cc1cc(cc(c1)O)C,-6.27,-5.444
+"2,3-dimethylbutane",CC(C)C(C)C,2.34,2.468
+"1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,1.58,1.685
+butan-2-ol,CC[C@H](C)O,-4.62,-3.145
+dibromomethane,C(Br)Br,-1.96,-0.405
+2-ethylpyridine,CCc1ccccn1,-4.33,-3.31
+ethyl pentanoate,CCCCC(=O)OCC,-2.49,-3.11
+benzenethiol,c1ccc(cc1)S,-2.55,-1.501
+indane,c1ccc2c(c1)CCC2,-1.46,-1.752
+ethoxybenzene,CCOc1ccccc1,-2.22,-2.254
+4-bromophenol,c1cc(ccc1O)Br,-5.85,-5.833
+"2,2-dimethylpentane",CCCC(C)(C)C,2.88,2.686
+2-acetoxyethyl acetate,CC(=O)OCCOC(=O)C,-6.34,-8.292
+methyl cyclopropanecarboxylate,COC(=O)C1CC1,-4.1,-3.604
+benzonitrile,c1ccc(cc1)C#N,-4.1,-3.238
+pentanenitrile,CCCCC#N,-3.52,-2.147
+2-methylpropan-2-ol,CC(C)(C)O,-4.47,-3.288
+"2,4-dimethylpentan-3-one",CC(C)C(=O)C(C)C,-2.74,-2.629
+propanal,CCC=O,-3.43,-3.148
+"N,N-dimethylformamide",CN(C)C=O,-7.81,-6.932
+p-xylene,Cc1ccc(cc1)C,-0.8,-0.658
+"2-(2,3-dimethylphenyl)aminobenzoic acid",Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78,-7.665
+"N,N-dimethylbenzamide",CN(C)C(=O)c1ccccc1,-9.29,-8.113
+N-ethylethanamine,CCNCC,-4.07,-2.986
+4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,-5.91,-5.543
+isopentyl formate,CC(C)CCOC=O,-2.13,-3.414
+decan-1-ol,CCCCCCCCCCO,-3.64,-2.446
+ethyl propanoate,CCC(=O)OCC,-2.68,-3.221
+nonane,CCCCCCCCC,3.13,3.221
+N-methylacetamide,CC(=O)NC,-10.0,-8.276
+non-1-ene,CCCCCCCC=C,2.06,2.995
+naphthalen-2-ol,c1ccc2cc(ccc2c1)O,-8.11,-7.849
+"1,2,4-trichlorobenzene",c1cc(c(cc1Cl)Cl)Cl,-1.12,-0.117
+"(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol",C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62,-18.162
+methyl butanoate,CCCC(=O)OC,-2.83,-3.552
+azetidine,C1CNC1,-5.56,-3.861
+N-propylpropan-1-amine,CCCNCCC,-3.65,-2.233
+aniline,c1ccc(cc1)N,-5.49,-5.543
+tetrafluoromethane,C(F)(F)(F)F,3.12,2.489
+2-methylbutan-1-ol,CC[C@@H](C)CO,-4.42,-2.995
+2-iodophenol,c1ccc(c(c1)O)I,-6.2,-3.221
+"2,6-dimethoxyphenol",COc1cccc(c1O)OC,-6.96,-7.393
+but-1-yne,CCC#C,-0.16,0.284
+trifluoromethylbenzene,c1ccc(cc1)C(F)(F)F,-0.25,-0.57
+"2,3-dichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56,-3.59
+octan-1-amine,CCCCCCCCN,-3.65,-2.589
+ammonia,N,-4.29,-4.018
+"1,2-bis(trifluoromethyl)benzene",c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07,-1.441
+methyl paraben,COC(=O)c1ccc(cc1)O,-9.51,-9.785
+pentylbenzene,CCCCCc1ccccc1,-0.23,-0.094
+5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one,c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43,-16.039
+butadiene,C=CC=C,0.56,1.955
+"N,N-dimethylmethanamine",CN(C)C,-3.2,-2.636
+hexanamide,CCCCCC(=O)N,-9.31,-8.103
+"1-(2-hydroxyethylamino)-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21,-13.599
+2-(nitrooxy)ethan-1-ol,C(CO[N+](=O)[O-])O,-8.18,-6.676
+octan-2-one,CCCCCCC(=O)C,-2.88,-2.758
+1-methylpiperazine,CN1CCNCC1,-7.77,-8.173
+"9,10-dihydroanthracene",c1ccc2c(c1)Cc3ccccc3C2,-3.78,-4.304
+"1,1-dichloroethane",CC(Cl)Cl,-0.84,0.187
+acenaphthene,c1cc2cccc3c2c(c1)CC3,-3.15,-4.198
+1-bromooctane,CCCCCCCCBr,0.52,1.352
+5-bromouracil,c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17,-17.298
+n-butane,CCCC,2.1,2.588
+chloromethane,CCl,-0.55,0.764
+1-bromo-2-methyl-propane,CC(C)CBr,-0.03,0.756
+2-isopropylsulfanylpropane,CC(C)SC(C)C,-1.21,0.14
+heptane,CCCCCCC,2.67,2.925
+bromacil,CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73,-14.496
+diiodomethane,C(I)I,-2.49,-1.882
+"N,N-dipropyl(propylsulfanyl)formamide",CCCN(CCC)C(=O)SCCC,-4.13,-4.569
+nitromethane,C[N+](=O)[O-],-4.02,-2.075
+methoxyethane,CCOC,-2.1,-0.71
+"2-chloro-1,1,1-trimethoxy-ethane",COC(CCl)(OC)OC,-4.59,-3.638
+isobutane,CC(C)C,2.3,2.535
+3-methylbutanoic acid,CC(C)CC(=O)O,-6.09,-8.844
+"2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate",CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07,-9.029
+1-chloropropane,CCCCl,-0.33,0.973
+1-propylsulfanylpropane,CCCSCCC,-1.28,0.64
+hexan-3-ol,CCC[C@H](CC)O,-4.06,-2.585
+acetonitrile,CC#N,-3.88,-2.789
+"N-methyl-N-(2,2,2-trifluoroethyl)aniline",CN(CC(F)(F)F)c1ccccc1,-1.92,-3.964
+"2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1,-1.156
+"hexa-1,5-diene",C=CCCC=C,1.01,2.487
+m-xylene,Cc1cccc(c1)C,-0.83,-0.697
+methyl acetate,CC(=O)OC,-3.13,-3.83
+trimethoxymethylbenzene,COC(c1ccccc1)(OC)OC,-4.04,-5.559
+ethyl benzoate,CCOC(=O)c1ccccc1,-3.64,-4.597
+propanethiol,CCCS,-1.1,-0.182
+heptan-2-one,CCCCCC(=O)C,-3.04,-2.945
+carbofuran,CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61,-11.126
+benzyl bromide,c1ccc(cc1)CBr,-2.38,-1.853
+ethyl hexanoate,CCCCCC(=O)OCC,-2.23,-2.929
+4-methylmorpholine,CN1CCOCC1,-6.32,-5.774
+"1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38,-0.705
+caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64,-17.621
+N-methylmethanamine,CNC,-4.29,-2.991
+"1,1,2,3,3,3-hexafluoroprop-1-ene",C(=C(F)F)(C(F)(F)F)F,2.93,2.305
+piperidine,C1CCNCC1,-5.11,-3.873
+phenanthrene,c1ccc2c(c1)ccc3c2cccc3,-3.88,-5.264
+iodomethane,CI,-0.89,-0.641
+"3,5-dichloro-2,6-dimethoxyphenol",COc1c(cc(c(c1O)OC)Cl)Cl,-6.44,-5.98
+"(E)-1,2-dichloroethylene",C(=C/Cl)\Cl,-0.78,1.024
+n-pentane,CCCCC,2.3,2.673
+butanenitrile,CCCC#N,-3.64,-2.287
+2-isobutylpyrazine,CC(C)Cc1cnccn1,-5.04,-5.495
+"1,2,3,4-tetrachloro-5-phenyl-benzene",c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48,-1.31
+"2,3-dimethylpentane",CC[C@@H](C)C(C)C,2.52,2.625
+4-methylpentan-2-ol,C[C@H](CC(C)C)O,-3.73,-2.907
+"1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17,-0.822
+"1,1-dichloroethylene",C=C(Cl)Cl,0.25,1.108
+2-methylpropan-1-ol,CC(C)CO,-4.5,-3.13
+propyl propanoate,CCCOC(=O)CC,-2.44,-2.453
+hexachloroethane,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64,0.885
+methylsulfanylbenzene,CSc1ccccc1,-2.73,-1.325
+2-ethylphenol,CCc1ccccc1O,-5.66,-4.768
+2-chloro-2-methyl-propane,CC(C)(C)Cl,1.09,0.826
+isoprene,CC(=C)C=C,0.68,1.824
+1-isopropyl-4-methyl-benzene,Cc1ccc(cc1)C(C)C,-0.68,-0.456
+1-methylimidazole,Cn1ccnc1,-8.41,-6.282
+ethylene glycol,C(CO)O,-9.3,-7.266
+6-chlorouracil,c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83,-15.128
+2-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1,-4.054
+hexanoic acid,CCCCCC(=O)O,-6.21,-7.878
+"2,4-dimethylpyridine",Cc1ccnc(c1)C,-4.86,-3.282
+cyclohexene,C1CCC=CC1,0.14,1.175
+"1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04,-1.083
+quinone,C1=CC(=O)C=CC1=O,-6.5,-6.96
+methyl 2-chloroacetate,COC(=O)CCl,-4.0,-3.816
+butanal,CCCC=O,-3.18,-3.044
+ethylbenzene,CCc1ccccc1,-0.79,-0.606
+"1,1,2-trichloroethylene",C(=C(Cl)Cl)Cl,-0.44,0.818
+cyanuric acid,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06,-21.762
+2-chloropyridine,c1ccnc(c1)Cl,-4.39,-3.873
+3-chloroprop-1-ene,C=CCCl,-0.57,0.944
+1-(p-tolyl)ethanone,Cc1ccc(cc1)C(=O)C,-4.7,-4.91
+formaldehyde,C=O,-2.75,-3.155
+1-pyrrolidin-1-ylethanone,CC(=O)N1CCCC1,-9.8,-7.831
+"1,1,1-trimethoxyethane",CC(OC)(OC)OC,-4.42,-3.7
+butylbenzene,CCCCc1ccccc1,-0.4,-0.227
+"N,N-dimethylaniline",CN(C)c1ccccc1,-3.45,-4.426
+"1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98,0.76
+"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,-1.99,-0.384
+N-methylaniline,CNc1ccccc1,-4.69,-5.719
+isopropyl acetate,CC(C)OC(=O)C,-2.64,-3.371
+benzene,c1ccccc1,-0.9,-0.806
+"1,2,3-trichlorobenzene",c1cc(c(c(c1)Cl)Cl)Cl,-1.24,-0.51
+"1,2,4-trichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05,-3.16
+"2,3-dimethylbuta-1,3-diene",CC(=C)C(=C)C,0.4,1.862
+hex-1-ene,CCCCC=C,1.58,2.628
+hydrogen sulfide,S,-0.7,-1.135
+"2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine",CCNc1nc(nc(n1)SC)NC(C)C,-7.65,-10.552
+butyl paraben,CCCCOC(=O)c1ccc(cc1)O,-8.72,-8.771
+hexyl acetate,CCCCCCOC(=O)C,-2.26,-2.219
+cyclopentanone,C1CCC(=O)C1,-4.7,-3.889
+pentanoic acid,CCCCC(=O)O,-6.16,-9.053
+bromoethane,CCBr,-0.74,0.487
+"2,6-dimethylnaphthalene",Cc1ccc2cc(ccc2c1)C,-2.63,-2.848
+1-chloro-2-phenyl-benzene,c1ccc(cc1)c2ccccc2Cl,-2.69,-2.508
+1-methylcyclohexene,CC1=CCCCC1,0.67,1.338
+hexyl nitrate,CCCCCCO[N+](=O)[O-],-1.66,-1.596
+bromoform,C(Br)(Br)Br,-2.13,-0.531
+4-ethylphenol,CCc1ccc(cc1)O,-6.13,-5.453
+2-propoxyethanol,CCCOCCO,-6.4,-3.94
+5-iodouracil,c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72,-17.742
+butyric acid,CCCC(=O)O,-6.35,-9.434
+"1,1,1-trifluoro-2,2,2-trimethoxyethane",COC(C(F)(F)F)(OC)OC,-0.8,-2.319
+"(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol",C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52,-14.148
+bromo-trifluoro-methane,C(F)(F)(F)Br,1.79,1.564
+butan-1-ol,CCCCO,-4.72,-3.232
+fluorobenzene,c1ccc(cc1)F,-0.8,-0.041
+ethyl acetate,CCOC(=O)C,-2.94,-3.745
+isobutyl 2-methylpropanoate,CC(C)COC(=O)C(C)C,-1.69,-2.58
+heptachlor,C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55,-0.974
+pentan-3-one,CCC(=O)CC,-3.41,-3.05
+"methyl 2,2,2-trifluoroacetate",COC(=O)C(F)(F)F,-1.1,-1.353
+"1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene",c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4,-0.805
+acetylsalicylic acid,CC(=O)Oc1ccccc1C(=O)O,-9.94,-9.399
+"3,3-dimethylbutan-2-one",CC(=O)C(C)(C)C,-3.11,-3.234
+4-ethylpyridine,CCc1ccncc1,-4.73,-3.19
+"2,7-dichlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67,-3.321
+methylcyclopentane,CC1CCCC1,1.59,1.785
+2-methyltetrahydrofuran,C[C@H]1CCCO1,-3.3,-1.984
+naphthalen-1-yl N-methylcarbamate,CNC(=O)Oc1cccc2c1cccc2,-9.45,-10.436
+anthracene,c1ccc2cc3ccccc3cc2c1,-3.95,-5.187
+dichloromethane,C(Cl)Cl,-1.31,0.038
+"methyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OC,-2.4,-3.304
+trichloro(nitro)methane,C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45,-0.379
+sulfolane,C1CC[S+2](C1)([O-])[O-],-8.61,-9.624
+"2,6-dimethylphenol",Cc1cccc(c1O)C,-5.26,-4.308
+"1,4-diamino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85,-15.252
+nonan-2-one,CCCCCCCC(=O)C,-2.49,-2.563
+butan-1-amine,CCCCN,-4.24,-2.961
+ethyl butanoate,CCCC(=O)OCC,-2.49,-3.381
+4-methylaniline,Cc1ccc(cc1)N,-5.57,-5.494
+1-iodohexane,CCCCCCI,0.08,0.043
+"1,1,2-trichloro-1,2,2-trifluoro-ethane",C(C(F)(Cl)Cl)(F)(F)Cl,1.77,1.691
+trimethyl phosphate,COP(=O)(OC)OC,-8.7,-10.642
+"1,3-dichlorobenzene",c1cc(cc(c1)Cl)Cl,-0.98,-0.11
+"1,3-dimethylnaphthalene",Cc1cc(c2ccccc2c1)C,-2.47,-2.995
+chlorpyrifos,CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04,-9.625
+"2-chloro-1,1,1-trifluoro-ethane",C(C(F)(F)F)Cl,0.06,0.233
+ethylene,C=C,1.28,2.328
+1-iodopentane,CCCCCI,-0.14,-0.111
+trimethoxymethane,COC(OC)OC,-4.42,-4.625
+decane,CCCCCCCCCC,3.16,3.335
+"1,2-dinitroxypropane",C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95,-5.646
+3-methyl-1H-indole,Cc1c[nH]c2c1cccc2,-5.88,-8.161
+cyclohexane,C1CCCCC1,1.23,1.503
+"(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C/CO)/C)C,-4.45,-2.518
+cumene,CC(C)c1ccccc1,-0.3,-0.674
+"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,2.56,2.674
+3-methylbutan-2-one,CC(C)C(=O)C,-3.24,-3.078
+N-butylbutan-1-amine,CCCCNCCCC,-3.24,-2.076
+"1,2,3,4-tetrachlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81,-2.775
+cyclohexanamine,C1CCC(CC1)N,-4.59,-3.953
+chloro-difluoro-methane,C(F)(F)Cl,-0.5,-0.067
+1-(3-pyridyl)ethanone,CC(=O)c1cccnc1,-8.26,-7.844
+prop-1-yne,CC#C,-0.48,0.065
+nonanal,CCCCCCCCC=O,-2.07,-2.336
+propionic acid,CCC(=O)O,-6.46,-9.088
+chloroform,C(Cl)(Cl)Cl,-1.08,0.285
+"1,2,3-trimethylbenzene",Cc1cccc(c1C)C,-1.21,-0.883
+methane,C,2.0,2.446
+pyridine,c1ccncc1,-4.69,-3.508
+"2,5-dimethyltetrahydrofuran",C[C@H]1CC[C@@H](O1)C,-2.92,-1.787
+4-methyl-2-methoxyphenol,Cc1ccc(c(c1)OC)O,-5.8,-4.547
+chlordane,C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-3.44,-3.23
+toluene,Cc1ccccc1,-0.9,-0.79
+isobutyl formate,CC(C)COC=O,-2.22,-3.458
+ethyl paraben,CCOC(=O)c1ccc(cc1)O,-9.2,-9.535
+"1,2-diethoxyethane",CCOCCOCC,-3.54,-3.42
+pentyl propanoate,CCCCCOC(=O)CC,-2.11,-2.176
+4-propylphenol,CCCc1ccc(cc1)O,-5.21,-5.211
+2-methylbut-2-ene,CC=C(C)C,1.31,2.272
+"1,2-dichloroethane",C(CCl)Cl,-1.79,-0.363
+"3,3-dimethylpentane",CCC(C)(C)CC,2.56,2.593
+"2,6-dimethylpyridine",Cc1cccc(n1)C,-4.59,-3.443
+"2,2-dichloro-1,1-difluoro-1-methoxy-ethane",COC(C(Cl)Cl)(F)F,-1.12,-0.685
+2-ethoxyethyl acetate,CCOCCOC(=O)C,-5.31,-5.751
+pyridine-3-carbaldehyde,c1cc(cnc1)C=O,-7.1,-7.425
+2-methylbutan-2-ol,CCC(C)(C)O,-4.43,-2.933
+1-methylpyrrole,Cn1cccc1,-2.89,-2.374
+dimethoxymethane,COCOC,-2.93,-3.221
+pentan-3-ol,CCC(CC)O,-4.35,-2.786
+undecan-2-one,CCCCCCCCCC(=O)C,-2.15,-2.201
+1-bromo-2-chloro-ethane,C(CBr)Cl,-1.95,-0.8
+"3,5,5-trimethylcyclohex-2-en-1-one",CC1=CC(=O)CC(C1)(C)C,-5.18,-4.088
+iodoethane,CCI,-0.74,-0.609
+4-propylguaiacol,CCCc1ccc(c(c1)OC)O,-5.26,-4.127
+2-bromopropane,CC(C)Br,-0.48,0.448
+1-bromo-4-methyl-benzene,Cc1ccc(cc1)Br,-1.39,-0.894
+4-hydroxybenzonitrile,c1cc(ccc1C#N)O,-10.17,-8.39
+methylsulfonylmethane,CS(=O)(=O)C,-10.08,-10.559
+3-ethylphenol,CCc1cccc(c1)O,-6.25,-5.272
+"(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol",CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44,-3.257
+"1,4-dibromobenzene",c1cc(ccc1Br)Br,-2.3,-1.091
+dicamba,COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86,-8.658
+pent-2-ene,CC/C=C\C,1.31,2.374
+ethane,CC,1.83,2.465
+"1,2-dimethoxybenzene",COc1ccccc1OC,-5.33,-4.055
+pyridine-3-carbonitrile,c1cc(cnc1)C#N,-6.75,-5.582
+"3,4-dichlorophenol",c1cc(c(cc1O)Cl)Cl,-7.29,-5.139
+anisole,COc1ccccc1,-2.45,-2.318
+"2,5-dimethylphenol",Cc1ccc(c(c1)O)C,-5.91,-5.014
+"1,4-dichlorobenzene",c1cc(ccc1Cl)Cl,-1.01,-0.19
+chloro-fluoro-methane,C(F)Cl,-0.77,-0.171
+pent-1-ene,CCCC=C,1.68,2.532
+"1,2,3,4-tetrachlorobenzene",c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34,-0.304
+hept-1-yne,CCCCCC#C,0.6,0.639
+decan-2-one,CCCCCCCCC(=O)C,-2.34,-2.573
+[2-benzhydryloxyethyl]-dimethyl-amine,CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34,-7.873
+cyclohexanone,C1CCC(=O)CC1,-4.91,-4.18
+pyridine-4-carbaldehyde,c1cnccc1C=O,-7.0,-7.338
+1-chloro-2-(2-chloroethoxy)ethane,C(CCl)OCCCl,-4.23,-2.248
+3-chloropyridine,c1cc(cnc1)Cl,-4.01,-2.767
+bromomethane,CBr,-0.82,0.46
+methanol,CO,-5.1,-3.491
+"1,3-dichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28,-1.226
+1-methylpiperidine,CN1CCCCC1,-3.88,-3.467
+octanal,CCCCCCCC=O,-2.29,-2.57
+"(2S,5R)-2-isopropyl-5-methylcyclohexanone",C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53,-3.523
+"(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47,-18.095
+fluoromethane,CF,-0.22,0.881
+dibenzo-p-dioxin,c1ccc2c(c1)Oc3ccccc3O2,-3.15,-4.9
+2-methylaniline,Cc1ccccc1N,-5.53,-5.325
+1-bromobutane,CCCCBr,-0.4,0.705
+4-methylpyridine,Cc1ccncc1,-4.93,-3.343
+"1,1,2,2-tetrachloroethylene",C(=C(Cl)Cl)(Cl)Cl,0.1,1.328
+2-bromo-2-methyl-propane,CC(C)(C)Br,0.84,0.438
+"1,1-diphenylethene",C=C(c1ccccc1)c2ccccc2,-2.78,-2.47
+3-methylpyridine,Cc1cccnc1,-4.77,-3.221
+"1,1,1,2-tetramethoxyethane",COCC(OC)(OC)OC,-5.73,-5.436
+9H-fluorene,c1ccc-2c(c1)Cc3c2cccc3,-3.35,-4.269
+acetamide,CC(=O)N,-9.71,-8.82
+dimethyl sulfate,COS(=O)(=O)OC,-5.1,-8.411
+methyl cyclohexanecarboxylate,COC(=O)C1CCCCC1,-3.3,-4.376
+1-bromohexane,CCCCCCBr,0.18,1.076
+1-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52,-4.473
+"3,3,3-trimethoxypropanenitrile",COC(CC#N)(OC)OC,-6.4,-5.859
+2-chlorobutane,CC[C@H](C)Cl,0.0,0.927
+hexylbenzene,CCCCCCc1ccccc1,-0.04,-0.1
+2-chlorosyringaldehyde,COc1cc(c(c(c1O)OC)Cl)C=O,-7.78,-8.292
+m-bis(trifluoromethyl)benzene,c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07,-0.34
+1-benzylimidazole,c1ccc(cc1)Cn2ccnc2,-7.63,-7.997
+naphthalen-1-amine,c1ccc2c(c1)cccc2N,-7.28,-7.777
+cyclohexanol,C1CCC(CC1)O,-5.46,-4.178
+Amitriptyline,CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43,-7.349
+4-fluorophenol,c1cc(ccc1O)F,-6.19,-4.955
+2-chloroaniline,c1ccc(c(c1)N)Cl,-4.91,-4.847
+"1,2,4-trimethylbenzene",Cc1ccc(c(c1)C)C,-0.86,-0.795
+biphenyl,c1ccc(cc1)c2ccccc2,-2.7,-3.143
+"2,3-dimethylphenol",Cc1cccc(c1C)O,-6.16,-5.148
+methylparathion,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19,-10.466
+diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74,-9.211
+"1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine",CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66,-7.503
+cyclopentanol,C1CCC(C1)O,-5.49,-4.29
+methyl pentanoate,CCCCC(=O)OC,-2.56,-3.492
+flurbiprofen,C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42,-13.953
+nitralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98,-11.246
+chloroethylene,C=CCl,-0.59,1.162
+"N,N-4-trimethylbenzamide",Cc1ccc(cc1)C(=O)N(C)C,-9.76,-8.081
+heptan-4-one,CCCC(=O)CCC,-2.92,-2.704
+methyl benzoate,COC(=O)c1ccccc1,-3.92,-4.921
+4-methylbenzaldehyde,Cc1ccc(cc1)C=O,-4.27,-5.014
+propyl butanoate,CCCC(=O)OCCC,-2.28,-2.754
+piperazine,C1CNCCN1,-7.4,-8.481
+dialifor,CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74,-16.515
+2-ethoxyethanol,CCOCCO,-6.69,-4.407
+2-methylpyrazine,Cc1cnccn1,-5.51,-6.161
+1-nitropropane,CCC[N+](=O)[O-],-3.34,-1.632
+5-fluorouracil,c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92,-16.371
+ethanol,CCO,-5.0,-3.394
+"2,3,7,8-tetrachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37,-2.54
+dichlobenil,c1cc(c(c(c1)Cl)C#N)Cl,-4.71,-3.32
+ethyl formate,CCOC=O,-2.56,-3.867
+"1,2,4,5-tetrachlorobenzene",c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34,0.035
+diethoxymethoxybenzene,CCOC(OCC)Oc1ccccc1,-5.23,-5.203
+3-nitrophenol,c1cc(cc(c1)O)[N+](=O)[O-],-9.62,-7.889
+octan-1-ol,CCCCCCCCO,-4.09,-2.69
+but-1-ene,CCC=C,1.38,2.367
+carbon tetrachloride,C(Cl)(Cl)(Cl)Cl,0.08,1.185
+2-phenylethanol,c1ccc(cc1)CCO,-6.79,-5.28
+fenuron,CN(C)C(=O)Nc1ccccc1,-9.13,-11.81
+captan,C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01,-8.718
+"2,3-diacetoxypropyl acetate",CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84,-12.333
+methoxymethane,COC,-1.91,-0.853
+hexane,CCCCCC,2.48,2.851
+"1,2-dibromoethane",C(CBr)Br,-2.33,-1.275
+5-trifluoromethyluracil,c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46,-17.349
+"2,6-dimethylaniline",Cc1cccc(c1N)C,-5.21,-5.57
+quinoline,c1ccc2c(c1)cccn2,-5.72,-4.989
+ethanethiol,CCS,-1.14,-0.395
+thiophene,c1ccsc1,-1.4,-0.359
+1-ethylnaphthalene,CCc1cccc2c1cccc2,-2.4,-2.961
+profluralin,CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45,-1.956
+acetic acid,CC(=O)O,-6.69,-7.281
+acetaldehyde,CC=O,-3.5,-3.372
+3-nitroaniline,c1cc(cc(c1)[N+](=O)[O-])N,-8.84,-8.204
+hex-1-yne,CCCCC#C,0.29,0.553
+2-methoxyaniline,COc1ccccc1N,-6.12,-6.771
+phenol,c1ccc(cc1)O,-6.6,-5.707
+propanenitrile,CCC#N,-3.84,-2.491
+naphthalen-1-ol,c1ccc2c(c1)cccc2O,-7.67,-7.137
+butyl acetate,CCCCOC(=O)C,-2.64,-3.406
+aldicarb,CC(C)(/C=N\OC(=O)NC)SC,-9.84,-9.679
+o-cresol,Cc1ccccc1O,-5.9,-5.076
+2-methylpropanal,CC(C)C=O,-2.86,-2.968
+propionamide,CCC(=O)N,-9.4,-8.31
+1-bromopropane,CCCBr,-0.56,0.579
+2-chloropropane,CC(C)Cl,-0.25,0.833
+"1,3-dichloropropane",C(CCl)CCl,-1.89,-0.416
+4-nitrophenol,c1cc(ccc1[N+](=O)[O-])O,-10.64,-8.472
+"1,2-dichloropropane",C[C@@H](CCl)Cl,-1.27,-0.265
+pyridine-4-carbonitrile,c1cnccc1C#N,-6.02,-5.765
+1-cyclohexylethanone,CC(=O)C1CCCCC1,-3.9,-4.003
+"1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71,-1.878
+acetone,CC(=O)C,-3.8,-3.506
+"1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61,-0.922
+1-nitropentane,CCCCC[N+](=O)[O-],-2.82,-1.325
+(2E)-hex-2-enal,CCC/C=C/C=O,-3.68,-3.123
+tetrahydrofuran,C1CCOC1,-3.47,-2.201
+octane,CCCCCCCC,2.88,3.088
+trifluralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25,-2.023
+"(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate",CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49,-2.964
+"1,3-bis-(nitrooxy)butane",C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29,-4.944
+2-isopropoxypropane,CC(C)OC(C)C,-0.53,-0.178
+2-methylhexane,CCCCC(C)C,2.93,2.894
+pentachloronitrobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22,-1.284
+"2-bromo-2-chloro-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(Cl)Br,-0.11,0.206
+pentylcyclopentane,CCCCCC1CCCC1,2.55,2.381
+"2,5-dimethylpyridine",Cc1ccc(nc1)C,-4.72,-3.165
+but-2-enal,C/C=C/C=O,-4.22,-3.341
+"1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96,-0.477
+"1,2,2-trifluoroethoxybenzene",c1ccc(cc1)O[C@@H](C(F)F)F,-1.29,-3.043
+"1,2-dimethoxyethane",COCCOC,-4.84,-3.103
+sec-butylbenzene,CC[C@H](C)c1ccccc1,-0.45,-0.22
+3-phenylpropan-1-ol,c1ccc(cc1)CCCO,-6.92,-5.771
+"2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate",CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23,-5.378
+methyl 4-methoxybenzoate,COc1ccc(cc1)C(=O)OC,-5.33,-6.462
+"N-(3,4-dichlorophenyl)propanimidic acid",CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78,-9.409
+octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43,3.077
+isopentyl acetate,CC(C)CCOC(=O)C,-2.21,-3.067
+1-chlorohexane,CCCCCCCl,0.0,1.261
+4-methylpentan-2-one,CC(C)CC(=O)C,-3.05,-3.116
+hexanal,CCCCCC=O,-2.81,-2.86
+morpholine,C1COCCN1,-7.17,-6.116
+"1,1-diethoxyethane",CCOC(C)OCC,-3.28,-1.795
+"N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline",CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51,-2.303
+endosulfan alpha,C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23,-9.785
+1-(4-methoxyphenyl)ethanone,CC(=O)c1ccc(cc1)OC,-4.4,-6.575
+prop-2-en-1-ol,C=CCO,-5.03,-3.286
+methylsulfanylethane,CCSC,-1.5,0.386
+pentyl acetate,CCCCCOC(=O)C,-2.51,-2.565
+"1,2,3,5-tetrachlorobenzene",c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62,0.136
+1-phenylethanone,CC(=O)c1ccccc1,-4.58,-5.078
+propylcyclopentane,CCCC1CCCC1,2.13,2.102
+"1,3,5-trichlorobenzene",c1c(cc(cc1Cl)Cl)Cl,-0.78,0.326
+propyl paraben,CCCOC(=O)c1ccc(cc1)O,-9.37,-8.945
+3-chlorophenol,c1cc(cc(c1)Cl)O,-6.62,-5.018
+3-methylbutan-1-ol,CC(C)CCO,-4.42,-3.237
+terbacil,Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14,-13.769
+"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,2.93,2.97
+endrin,C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-4.82,-5.179
+benzamide,c1ccc(cc1)C(=O)N,-11.0,-10.412
+2-nitropropane,CC(C)[N+](=O)[O-],-3.13,-1.741
+glycerol,C(C(CO)O)O,-13.43,-10.14
+1-iodopropane,CCCI,-0.53,-0.443
+2-methoxyethanamine,COCCN,-6.55,-5.027
+"1,1,1,2-tetrachloroethane",C(C(Cl)(Cl)Cl)Cl,-1.43,-0.091
+"3,5-dimethylpyridine",Cc1cc(cnc1)C,-4.84,-2.869
+2-methoxyethanol,COCCO,-6.619999999999999,-4.686
+methyl formate,COC=O,-2.78,-4.028
+naphthalen-2-amine,c1ccc2cc(ccc2c1)N,-7.47,-8.003
+4-methyl-1H-imidazole,Cc1c[nH]cn1,-10.27,-8.205
+1-methyl-3-nitro-benzene,Cc1cccc(c1)[N+](=O)[O-],-3.45,-3.278
+"1,4-dichlorobutane",C(CCCl)CCl,-2.32,-0.404
+nitroxyacetone,CC(=O)CO[N+](=O)[O-],-5.99,-5.362
+tert-butylbenzene,CC(C)(C)c1ccccc1,-0.44,-0.803
+methyl hexanoate,CCCCCC(=O)OC,-2.49,-3.299
+"1,1,1-trifluoropropan-2-ol",C[C@@H](C(F)(F)F)O,-4.16,-3.518
+1-bromo-pentane,CCCCCBr,-0.1,0.824
+6-isopropyl-3-methyl-1-cyclohex-2-enone,CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51,-3.825
+propan-2-ol,CC(C)O,-4.74,-3.427
+hexan-1-amine,CCCCCCN,-3.95,-2.772
+3-nitrooxypropyl nitrate,C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8,-5.322
+"2,4-dimethylphenol",Cc1ccc(c(c1)C)O,-6.01,-4.98
+pentan-1-ol,CCCCCO,-4.57,-3.054
+pentan-2-ol,CCC[C@@H](C)O,-4.39,-2.945
+3-methylheptane,CCCC[C@@H](C)CC,2.97,3.03
+ibuprofen,C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7.0,-10.857
+diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate,CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15,-11.194
+"3,4-dimethylphenol",Cc1ccc(cc1C)O,-6.5,-5.471
+4-chloro-3-methyl-phenol,Cc1cc(ccc1Cl)O,-6.79,-5.14
+hept-2-ene,CCCC/C=C/C,1.68,2.78
+terbutryn,CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68,-9.271
+"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,2.89,2.542
+nonan-5-one,CCCCC(=O)CCCC,-2.64,-2.364
+pebulate,CCCCN(CC)C(=O)SCCC,-3.64,-4.573
+hept-1-ene,CCCCCC=C,1.66,2.761
+isopropyl formate,CC(C)OC=O,-2.02,-3.591
+5-chlorouracil,c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74,-16.612
+isopropenylbenzene,CC(=C)c1ccccc1,-1.24,-0.651
+isopentane,CCC(C)C,2.38,2.59
+butyl nitrate,CCCCO[N+](=O)[O-],-2.09,-1.938
+bromobenzene,c1ccc(cc1)Br,-1.46,-0.947
+"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,-0.19,0.505
+4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde,CC(=C)[C@H]1CCC(=CC1)C=O,-4.09,-3.591
+1-methyl-2-nitro-benzene,Cc1ccccc1[N+](=O)[O-],-3.58,-3.133
+1-iodoheptane,CCCCCCCI,0.27,0.228
+pyrene,c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52,-6.79
+1-chloro-pentane,CCCCCCl,-0.1,1.084
+isobutyl acetate,CC(C)COC(=O)C,-2.36,-2.896
+"2,2-dimethylbutane",CCC(C)(C)C,2.51,2.495
+4-nitroaniline,c1cc(ccc1N)N(=O)=O,-9.82,-9.416
+methyl 2-cyanoacetate,COC(=O)CC#N,-6.72,-6.36
+4-methoxyaniline,COc1ccc(cc1)N,-7.48,-7.016
+"1,3,5-trichloro-2-phenyl-benzene",c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16,-1.151
+methanamine,CN,-4.55,-3.583
+"2-amino-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53,-13.895
+"(Z)-1,2-dichloroethylene",C(=C\Cl)\Cl,-1.17,1.156
+hexan-2-one,CCCCC(=O)C,-3.28,-3.006
+"1,2-dinitroxyethane",C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73,-6.227
+2-fluorophenol,c1ccc(c(c1)O)F,-5.29,-3.346
+pirimor,Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41,-13.87
+styrene,C=Cc1ccccc1,-1.24,-1.078
+triethylphosphate,CCOP(=O)(OCC)OCC,-7.5,-10.251
+"2,2,2-trifluoroethanol",C(C(F)(F)F)O,-4.31,-3.809
+1-butoxy-2-propanol,CCCCOC[C@H](C)O,-5.73,-3.891
+propan-1-ol,CCCO,-4.85,-3.33
+o-xylene,Cc1ccccc1C,-0.9,-0.851
+neopentane,CC(C)(C)C,2.51,2.506
+pent-1-yne,CCCC#C,0.01,0.47
+phthalimide,c1ccc2c(c1)C(=O)NC2=O,-9.61,-11.825
+1-iodobutane,CCCCI,-0.25,-0.223
+p-cresol,Cc1ccc(cc1)O,-6.13,-5.579
+2-iodopropane,CC(C)I,-0.46,-0.492
+cyclopentene,C1CC=CC1,0.56,1.23
+111-trifluoropropan-2-ol,C[C@H](C(F)(F)F)O,-4.2,-3.486
+propan-1-amine,CCCN,-4.39,-3.053
+2-nitrophenol,c1ccc(c(c1)[N+](=O)[O-])O,-4.58,-5.667
+1-methylnaphthalene,Cc1cccc2c1cccc2,-2.44,-3.212
+hexachlorobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33,0.379
+oct-2-enal,CCCCC/C=C/C=O,-3.43,-2.706
+oct-1-yne,CCCCCCC#C,0.71,0.832
+diazinon,CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48,-10.753
+pyrrolidine,C1CCNC1,-5.48,-4.278
+4-hydroxybenzaldehyde,c1cc(ccc1C=O)O,-8.83,-10.05

smi-ted/finetune/moleculenet/freesolv/valid.csv

@@ -0,0 +1,65 @@
+iupac,smiles,expt,calc
+3-methylbut-1-ene,CC(C)C=C,1.83,2.452
+2-methylpentan-3-ol,CC[C@H](C(C)C)O,-3.88,-2.416
+"(2Z)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C\CO)/C)C,-4.78,-2.597
+cycloheptanol,C1CCCC(CC1)O,-5.48,-4.345
+hydrazine,NN,-9.3,-6.508
+2-methylpyridine,Cc1ccccn1,-4.63,-3.501
+isobutyl nitrate,CC(C)CO[N+](=O)[O-],-1.88,-1.835
+"cyclohepta-1,3,5-triene",C1C=CC=CC=C1,-0.99,-0.098
+phenylmethanol,c1ccc(cc1)CO,-6.62,-5.133
+"1,2,3,7-tetrachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,-3.84,-2.66
+1-methoxypropane,CCCOC,-1.66,-0.598
+propylbenzene,CCCc1ccccc1,-0.53,-0.511
+"2-bromo-1,1,1,2-tetrafluoro-ethane",[C@@H](C(F)(F)F)(F)Br,0.5,0.234
+tetrahydropyran,C1CCOCC1,-3.12,-1.809
+"1,2-dichlorobenzene",c1ccc(c(c1)Cl)Cl,-1.36,-0.553
+diethyl butanedioate,CCOC(=O)CCC(=O)OCC,-5.71,-8.683
+"1,2,3,4,7-pentachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.15,-2.31
+benzaldehyde,c1ccc(cc1)C=O,-4.02,-5.058
+1-chloro-2-methyl-benzene,Cc1ccccc1Cl,-1.14,-0.473
+ethoxyethane,CCOCC,-1.59,-0.617
+phenyl formate,c1ccc(cc1)OC=O,-3.82,-5.442
+2-methoxy-2-methyl-propane,CC(C)(C)OC,-2.21,-0.691
+methyl methanesulfonate,COS(=O)(=O)C,-4.87,-8.824
+propane,CCC,2.0,2.495
+3-hydroxybenzaldehyde,c1cc(cc(c1)O)C=O,-9.52,-9.369
+m-cresol,Cc1cccc(c1)O,-5.49,-5.378
+"1-amino-4-hydroxy-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,-9.53,-10.984
+isohexane,CCCC(C)C,2.51,2.808
+prop-1-ene,CC=C,1.32,2.328
+methyl 4-nitrobenzoate,COC(=O)c1ccc(cc1)[N+](=O)[O-],-6.88,-6.588
+2-methylthiophene,Cc1cccs1,-1.38,-0.3
+1-chlorobutane,CCCCCl,-0.16,0.993
+"2,3-dimethylnaphthalene",Cc1cc2ccccc2cc1C,-2.78,-2.953
+3-methoxyaniline,COc1cccc(c1)N,-7.29,-7.201
+ethylsulfanylethane,CCSCC,-1.46,0.299
+pentanal,CCCCC=O,-3.03,-2.927
+diphenyl ether,c1ccc(cc1)Oc2ccccc2,-2.87,-2.81
+1-nitrobutane,CCCC[N+](=O)[O-],-3.09,-1.449
+1-nitroethane,CC[N+](=O)[O-],-3.71,-1.839
+nitrobenzene,c1ccc(cc1)[N+](=O)[O-],-4.12,-3.46
+nonan-1-ol,CCCCCCCCCO,-3.88,-2.564
+1-ethyl-4-methyl-benzene,CCc1ccc(cc1)C,-0.95,-0.575
+diethyl propanedioate,CCOC(=O)CC(=O)OCC,-6.0,-6.716
+1-ethyl-2-methylbenzene,CCc1ccccc1C,-0.85,-0.761
+methylsulfanylmethane,CSC,-1.61,0.44
+3-methylpentane,CCC(C)CC,2.51,2.613
+mesitylene,Cc1cc(cc(c1)C)C,-0.9,-0.553
+"1,1,1,2,2-pentachloroethane",C(C(Cl)(Cl)Cl)(Cl)Cl,-1.23,0.059
+"1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene",c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,-4.61,-0.039
+4-chloroaniline,c1cc(ccc1N)Cl,-5.9,-5.281
+"1-amino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,-9.44,-12.214
+"2,3-dimethylpyridine",Cc1cccnc1C,-4.82,-3.367
+2-methylbenzaldehyde,Cc1ccccc1C=O,-3.93,-4.554
+"N,N-dimethyl-4-nitro-benzamide",CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],-11.95,-10.036
+"2,4-dimethylpentane",CC(C)CC(C)C,2.83,2.756
+3-chloroaniline,c1cc(cc(c1)Cl)N,-5.82,-5.138
+pentan-1-amine,CCCCCN,-4.09,-2.835
+2-butoxyethanol,CCCCOCCO,-6.25,-3.85
+cyclopentane,C1CCCC1,1.2,1.648
+3-ethylpyridine,CCc1cccnc1,-4.59,-2.965
+"(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol",C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,-3.2,-3.35
+1-acetoxyethyl acetate,CC(OC(=O)C)OC(=O)C,-4.97,-8.006
+2-chlorophenol,c1ccc(c(c1)O)Cl,-4.55,-3.317
+methyl octanoate,CCCCCCCC(=O)OC,-2.04,-3.035

smi-ted/finetune/moleculenet/lipophilicity/test.csv

@@ -0,0 +1,421 @@
+smiles,y
+N(c1ccccc1)c2ccnc3ccccc23,0.4881605584346015
+Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,0.07001669633726465
+NC1(CCC1)c2ccc(cc2)c3ncc4cccnc4c3c5ccccc5,-0.4150301836956459
+OC[C@H](O)CN1C(=O)[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8979415432899918
+NS(=O)(=O)c1nc2ccccc2s1,-0.7077308871637816
+COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4,0.7557726301768973
+CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34,0.8477642798383113
+OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3,-1.970525350697739
+NC(=O)c1ccccc1OCc2ccccc2,0.253999995660093
+CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC,-0.9251656954543968
+O=C(CCc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,1.0066589474352992
+COc1cc(Nc2cc(nc(N[C@@H](C)c3ncc(F)cn3)n2)N4CCOCC4)n[nH]1,-0.013612076082202416
+FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12,0.12019395978894512
+NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.0031136784016910723
+NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.3648529202439655
+O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.0233847019191928
+CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,-1.6694617699876564
+COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,-0.30631277955033825
+COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,0.9815703157094592
+OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6,-0.7244566416476751
+Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)s1,0.16200834599867903
+Oc1ccc(cc1)c2nc3ccccc3s2,1.5920603543715706
+CCCSc1ncccc1C(=O)N(C)C2CCOCC2,-0.47357032438927316
+COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,1.1822793695161806
+COc1cnc(nc1N2CCOCC2)c3ccccn3,-0.5655619740506872
+CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)nn2,0.6136037170638028
+N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,-0.18923249816308405
+Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N,-0.09724084850166986
+Oc1ccc2nc(sc2c1)c3ccccc3,1.5000687047101569
+Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4ccc(cc34)C(F)(F)F,-0.34812716576007197
+Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,1.274271019177595
+CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2,1.2491823874517547
+NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5,-0.1641438664372438
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,-0.45684456990537964
+C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,1.2324566329678612
+O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4,-0.791359659583249
+COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,1.3411740371131686
+Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cc(n[nH]4)C(F)(F)F,0.20382273220841257
+NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5,1.1739164922742342
+OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,-1.1844148899547458
+C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.8226756481124713
+O=C1N([Se]c2ccccc12)c3ccccc3,0.9313930522577787
+C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.1641438664372438
+COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F,-0.5404733423248469
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(Cc3ccccc3)C2,-0.15578098919529726
+O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4,0.1703712232406256
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,0.4212575404990279
+CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.06378933953388288
+CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5,1.2575452646937015
+Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,0.8394014025963648
+COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3)c2cc1OC,0.5216120674023884
+CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O,-2.6061040210856907
+CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12,-0.1641438664372438
+Cc1cccc(n1)C#Cc2ccccc2,1.1739164922742342
+COc1ccc2c(c1)[nH]c3c(C)nccc23,0.5885150853379624
+Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.28745150462788
+COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,1.4749800729843165
+CCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.2121856094503595
+NC(=O)Cc1nc(cs1)c2ccccc2,-0.7495452733735153
+COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,0.8394014025963648
+NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccsc4,0.8226756481124713
+C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,0.8561271570802582
+CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3,1.3411740371131686
+Nc1ccc(cc1)S(=O)(=O)N2CCCC2,-1.017157345115811
+CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-0.26449839334060476
+COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,1.2909967736614885
+O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,1.2575452646937015
+Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,0.4212575404990279
+CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3,0.6219665943057494
+Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5,0.32926589083761354
+CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1,1.5000687047101569
+C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ccc(F)cn3,0.2623628729020396
+CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4,-0.038700707808042835
+CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2,-1.1342376265030654
+O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.861807946552431
+Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C,-1.3516724347936804
+CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O,-2.296677563133662
+Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12,-0.8917141864866099
+COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,1.3411740371131686
+Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6637809805154833
+Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,-0.26449839334060476
+Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,1.3411740371131686
+CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,0.9146672977738852
+C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C,-0.3732157974859122
+Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1,-0.8415369230349296
+CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0.31254013635372
+CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5,0.04492806461142461
+CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.2623628729020396
+CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2,1.08192484261282
+O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5,1.0401104564030863
+C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NS(=O)(=O)C)sc13,-1.0673346085674915
+Fc1cccc(c1F)c2cncc(CNCC3CC3)n2,-0.31467565679228504
+CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,0.3961689087731875
+CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-1.7363647879232302
+COc1cccc2c(O)cc(nc12)c3ccccc3,0.08674245082115814
+O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.2491823874517547
+CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,0.5885150853379624
+CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1,1.08192484261282
+CN1C=CNC1=S,-2.187960158988354
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2,-0.45684456990537964
+OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2,0.33762876807956044
+CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,0.6721438577574299
+COc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,0.31254013635372
+c1ccc(cc1)C#Cc2n[nH]c3ccccc23,1.767680776452452
+N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,1.0066589474352992
+CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,0.10346820530505163
+CCC1(NC(=O)N(C)C1=O)c2ccccc2,-0.50702183335706
+NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5,-0.4150301836956459
+CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,-0.9251656954543968
+NC(=NC#N)c1sc(Nc2ccccc2)nc1N,0.5968779625799093
+COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.6303294715476964
+CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,-0.20595825264697754
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smi-ted/finetune/moleculenet/qm9/qm9_small_train.csv

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smi-ted/finetune/moleculenet/qm9/qm9_small_valid.csv

@@ -0,0 +1,33 @@
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