diff --git a/.DS_Store b/.DS_Store
index 33eb081..1a20b43 100644
Binary files a/.DS_Store and b/.DS_Store differ
diff --git a/README.md b/README.md
index 832edb3..35e1a15 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-# QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)
+# QSARtuna 𓆛: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)
 
 Build predictive models for CompChem with hyperparameters optimized by [Optuna](https://optuna.org/).
 
@@ -14,16 +14,16 @@ for the given data.
 The search itself 
 is done using [Optuna](https://optuna.org/).
 
-Devloped models employ
+Developed models employ
 the latest state-of-the-art
-uncertinaty estimation and
+uncertainty estimation and
 explainability python packages
 
 Further documentation in the GitHub pages [here](https://molecularai.github.io/Qptuna/).
 
 ### The three-step process
 
-QPTUNA is structured around three steps:
+QSARtuna is structured around three steps:
 
 1. *Hyperparameter Optimization:* 
     Train many models with different parameters using Optuna.
@@ -135,7 +135,7 @@ When we have our data and our configuration, it is time to start the optimizatio
 
 ### Running via singulartity
 
-QPTUNA can be deployed using [Singularity](https://sylabs.io/guides/3.7/user-guide/index.html) container.
+QSARtuna can be deployed using [Singularity](https://sylabs.io/guides/3.7/user-guide/index.html) container.
 
 To run commands inside the container, Singularity uses the following syntax:
 ```shell
@@ -145,12 +145,12 @@ singularity exec <container.sif> <command>
 We can run three-step-process from command line with the following command:
 
 ```shell
-singularity exec /projects/cc/mai/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-optimize \
+singularity exec /projects/cc/mai/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-optimize \
   --config examples/optimization/regression_drd2_50.json \
-  --best-buildconfig-outpath ~/qptuna-target/best.json \
-  --best-model-outpath ~/qptuna-target/best.pkl \
-  --merged-model-outpath ~/qptuna-target/merged.pkl
+  --best-buildconfig-outpath ~/qsartuna-target/best.json \
+  --best-model-outpath ~/qsartuna-target/best.pkl \
+  --merged-model-outpath ~/qsartuna-target/merged.pkl
 ```
 
 Since optimization can be a long process,
@@ -171,53 +171,53 @@ We can submit our script to the queue by giving `sbatch` the following script:
 #SBATCH --time=100:0:0
 #SBATCH --partition core
 
-# This script illustrates how to run one configuration from Qptuna examples.
+# This script illustrates how to run one configuration from QSARtuna examples.
 # The example we use is in examples/optimization/regression_drd2_50.json.
 
 # The example we chose uses relative paths to data files, change directory.
 cd /{project_folder}/OptunaAZ-versions/OptunaAZ_latest
 
 singularity exec \
-  /{project_folder}/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-optimize \
+  /{project_folder}/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-optimize \
   --config{project_folder}/examples/optimization/regression_drd2_50.json \
-  --best-buildconfig-outpath ~/qptuna-target/best.json \
-  --best-model-outpath ~/qptuna-target/best.pkl \
-  --merged-model-outpath ~/qptuna-target/merged.pkl
+  --best-buildconfig-outpath ~/qsartuna-target/best.json \
+  --best-model-outpath ~/qsartuna-target/best.pkl \
+  --merged-model-outpath ~/qsartuna-target/merged.pkl
 ```
 
-When the script is complete, it will create pickled model files inside your home directory under `~/qptuna-target/`.
+When the script is complete, it will create pickled model files inside your home directory under `~/qsartuna-target/`.
 
 
 ### Using the model
 
 When the model is built, run inference:
 ```shell
-singularity exec /{project_folder}/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-predict \
+singularity exec /{project_folder}/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-predict \
   --model-file target/merged.pkl \
   --input-smiles-csv-file tests/data/DRD2/subset-50/test.csv \
   --input-smiles-csv-column "canonical" \
   --output-prediction-csv-file target/prediction.csv
 ```
 
-Note that Qptuna_latest.sif points to the most recent version of Qptuna.
+Note that QSARtuna_latest.sif points to the most recent version of QSARtuna.
 
-Legacy models require the inference with the same Qptuna version used to train the model.
+Legacy models require the inference with the same QSARtuna version used to train the model.
 This can be specified by modifying the above command and supplying 
-`/projects/cc/mai/containers/Qptuna_<version>.sif` (replace <version> with the version of Qptuna).
+`/projects/cc/mai/containers/QSARtuna_<version>.sif` (replace <version> with the version of QSARtuna).
 
 E.g:
 ```shell
-singularity exec /{project_folder}/containers/Qptuna_2.5.1.sif \
-  /opt/qptuna/.venv/bin/qptuna-predict \
+singularity exec /{project_folder}/containers/QSARtuna_2.5.1.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-predict \
   --model-file 2.5.1_model.pkl \
   --input-smiles-csv-file tests/data/DRD2/subset-50/test.csv \
   --input-smiles-csv-column "canonical" \
   --output-prediction-csv-file target/prediction.csv
 ```
 
-would generate predictions for a model trained with Qptuna 2.5.1.
+would generate predictions for a model trained with QSARtuna 2.5.1.
 
 ### Optional: inspect
 To inspect performance of different models tried during optimization,
@@ -258,27 +258,27 @@ There you can access run/trial build (training) configuration.
 
 ## Run from Python/Jupyter Notebook
 
-Create conda environment with Jupyter and Install Qptuna there:
+Create conda environment with Jupyter and Install QSARtuna there:
 ```shell
 module purge
 module load Miniconda3
-conda create --name my_env_with_qptuna python=3.10.10 jupyter pip
-conda activate my_env_with_qptuna
+conda create --name my_env_with_qsartuna python=3.10.10 jupyter pip
+conda activate my_env_with_qsartuna
 module purge  # Just in case.
-which python  # Check. Should output path that contains "my_env_with_qptuna".
-python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz
+which python  # Check. Should output path that contains "my_env_with_qsartuna".
+python -m pip install 
 ```
 
-Then you can use Qptuna inside your Notebook:
+Then you can use QSARtuna inside your Notebook:
 ```python
-from qptuna.three_step_opt_build_merge import (
+from qsartuna.three_step_opt_build_merge import (
     optimize,
     buildconfig_best,
     build_best,
     build_merged,
 )
-from qptuna.config import ModelMode, OptimizationDirection
-from qptuna.config.optconfig import (
+from qsartuna.config import ModelMode, OptimizationDirection
+from qsartuna.config.optconfig import (
     OptimizationConfig,
     SVR,
     RandomForest,
@@ -287,8 +287,8 @@ from qptuna.config.optconfig import (
     PLS,
     XGBregressor,
 )
-from qptuna.datareader import Dataset
-from qptuna.descriptors import ECFP, MACCS_keys, ECFP_counts
+from qsartuna.datareader import Dataset
+from qsartuna.descriptors import ECFP, MACCS_keys, ECFP_counts
 
 ##
 # Prepare hyperparameter optimization configuration.
diff --git a/docs/.DS_Store b/docs/.DS_Store
index 1021ea7..e9481d6 100644
Binary files a/docs/.DS_Store and b/docs/.DS_Store differ
diff --git a/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/QPTUNA_Tutorial.ipynb b/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/QPTUNA_Tutorial.ipynb
index c9fc52e..59265ed 100644
--- a/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/QPTUNA_Tutorial.ipynb
+++ b/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/QPTUNA_Tutorial.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# QPTUNA CLI Tutorial"
+    "# QSARtuna CLI Tutorial"
    ]
   },
   {
@@ -18,9 +18,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This tutorial is intended to provide a new user with the necessary background to start using Qptuna through a command line interface (CLI).\n",
+    "This tutorial is intended to provide a new user with the necessary background to start using QSARtuna through a command line interface (CLI).\n",
     "\n",
-    "A separate tutorial is available describing the use of the Qptuna GUI."
+    "A separate tutorial is available describing the use of the QSARtuna GUI."
    ]
   },
   {
@@ -34,9 +34,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
+    "QSARtuna is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
     "\n",
-    "For both regression and classification tasks, QPTUNA allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
+    "For both regression and classification tasks, QSARtuna allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
    ]
   },
   {
@@ -50,7 +50,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna is structured around three steps:\n",
+    "QSARtuna is structured around three steps:\n",
     "1. **Hyperparameter Optimization:** \n",
     "    Train many models with different parameters using Optuna.\n",
     "    Only the training dataset is used here. \n",
@@ -76,9 +76,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "To use QPTUNA from Jupyter Notebook, install it with:\n",
+    "To use QSARtuna from Jupyter Notebook, install it with:\n",
     "```\n",
-    "python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz\n",
+    "python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz\n",
     "```"
    ]
   },
@@ -91,7 +91,7 @@
     "\n",
     "Training dataset is a CSV file. It has SMILES strings in a column named \"canonical\". It has the value that we will try to predict in column \"molwt\".\n",
     "\n",
-    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QPTUNA to split it into train and test (holdout) datasets, see the next section."
+    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QSARtuna to split it into train and test (holdout) datasets, see the next section."
    ]
   },
   {
@@ -142,7 +142,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA configuration can be read from a JSON file or created in Python. Here we create it in Python."
+    "QSARtuna configuration can be read from a JSON file or created in Python. Here we create it in Python."
    ]
   },
   {
@@ -164,7 +164,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
       "  from .autonotebook import tqdm as notebook_tqdm\n"
      ]
     }
@@ -359,17 +359,17 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,452] Trial 54 finished with value: -437.4551843552628 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0988827083418571, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,513] Trial 55 finished with value: -437.7905045218911 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.10275551704677868, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,588] Trial 56 finished with value: -460.9949341873208 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02258838612145872, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
       "[I 2024-02-15 17:30:38,673] Trial 57 finished with value: -437.2063895411025 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.001303005653721337, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
@@ -797,7 +797,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QPTUNA supports three splitting strategies: random, temporal and stratified. \n",
+    "QSARtuna can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QSARtuna supports three splitting strategies: random, temporal and stratified. \n",
     "\n",
     "Random strategy splits data randomly, taking a specified fraction of observations to be test dataset. \n",
     "\n",
@@ -817,7 +817,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "All the algorithms QPTUNA supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QPTUNA provides several strategies to remove duplicates:\n",
+    "All the algorithms QSARtuna supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QSARtuna provides several strategies to remove duplicates:\n",
     "* keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended)\n",
     "* keep average - use all experimental data acorss all replicates (less robust to outliers vs. median)\n",
     "* keep first / keep last - when the first or the last measurement is the trusted one\n",
@@ -885,15 +885,15 @@
      "text": [
       "[I 2024-02-15 17:30:42,956] A new study created in memory with name: my_study_stratified_split\n",
       "[I 2024-02-15 17:30:42,992] A new study created in memory with name: study_name_0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
       "[I 2024-02-15 17:30:43,100] Trial 0 finished with value: -1916.9080190588304 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.6455264533858698, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
       "[I 2024-02-15 17:30:43,165] Trial 1 finished with value: -2756.046839500092 and parameters: {'algorithm_name': 'PLSRegression', 'PLSRegression_algorithm_hash': '9f2f76e479633c0bf18cf2912fed9eda', 'n_components': 2, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
@@ -1052,7 +1052,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, QPTUNA uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
+    "By default, QSARtuna uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
    ]
   },
   {
@@ -1189,11 +1189,11 @@
       "[I 2024-02-15 17:30:50,908] Trial 12 finished with value: 0.3125909835602004 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.2601024383222263, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:50,962] Trial 13 finished with value: 0.35938304159920104 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.704926958538193, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,047] Trial 14 finished with value: -0.139217147681443 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 5, 'n_estimators': 7, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:51,100] Trial 15 finished with value: -0.3520572381552265 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.003736146475899149, 'descriptor': '{\"name\": \"MACCS_keys\", \"parameters\": {}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,156] Trial 16 finished with value: 0.3097224153934907 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.3643850817675436, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1250,11 +1250,11 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:52,349] Trial 38 finished with value: 0.33582943996366277 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.03037397374709805, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:52,441] Trial 39 finished with value: -0.014200255758600178 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 12, 'n_estimators': 6, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1303,11 +1303,11 @@
       "[I 2024-02-15 17:30:54,404] Trial 76 finished with value: 0.8203032617778302 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.02814913529858031, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,453] Trial 77 finished with value: 0.8203033764469106 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.028018087885969566, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,506] Trial 78 finished with value: 0.8203229095425186 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.005685911509939887, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n"
      ]
     },
@@ -1316,11 +1316,11 @@
      "output_type": "stream",
      "text": [
       "[I 2024-02-15 17:30:54,617] Trial 79 finished with value: 0.8611747184538611 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.00427216024040911, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 79 with value: 0.8611747184538611.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:54,731] Trial 80 finished with value: 0.8613400144535142 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02833136367189578, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 80 with value: 0.8613400144535142.\n",
       "[I 2024-02-15 17:30:54,843] Trial 81 finished with value: 0.8869607357185316 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0008522399475568362, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 81 with value: 0.8869607357185316.\n",
@@ -1387,7 +1387,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Various algorithms are available in Qptuna:"
+    "Various algorithms are available in QSARtuna:"
    ]
   },
   {
@@ -1445,13 +1445,13 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in Qptuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
+    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in QSARtuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
     "\n",
     "In more detail; PRF treats labels as probability distribution functions [PDFs] (denoted as `∆y`), rather than deterministic quantities. In comparison, the traditional RF uses discrete variables for activity (binary y-labels, also referred to as `y`) from the discretised bioactivity scale defining active/inactive sets. \n",
     "\n",
-    "PTR integration was added to Qptuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
+    "PTR integration was added to QSARtuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
     "\n",
-    "Note that Qptuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
+    "Note that QSARtuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
     "\n",
     "[1] https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta\n",
     "\n",
@@ -1498,7 +1498,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Note that Qptuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
+    "Note that QSARtuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
     "\n",
     "Next we can run the PRF/PTR study:"
    ]
@@ -1632,7 +1632,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from Qptuna:"
+    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from QSARtuna:"
    ]
   },
   {
@@ -1648,7 +1648,7 @@
       "[I 2024-02-15 17:31:35,748] A new study created in memory with name: study_name_0\n",
       "[W 2024-02-15 17:31:35,749] Trial 0 failed with parameters: {} because of the following error: ValueError('PRFClassifier supplied but response column outside [0.0-1.0] acceptable range. Response max: 9.7, response min: 5.3 ').\n",
       "Traceback (most recent call last):\n",
-      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
+      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
       "    value_or_values = func(trial)\n",
       "  File \"/Users/kljk345/PycharmProjects/optuna_az/optunaz/objective.py\", line 124, in __call__\n",
       "    self._validate_algos()\n",
@@ -1717,7 +1717,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
+    "QSARtuna has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
     "\n",
     "`ChemProp` was first described in the paper Analyzing Learned Molecular Representations for Property Prediction: https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237\n",
     "\n",
@@ -1779,25 +1779,25 @@
       "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 59.407933 on epoch 1\n",
       "Model 0 best validation rmse = 102.010993 on epoch 4\n",
@@ -1912,23 +1912,23 @@
      "text": [
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 97.581963 on epoch 0\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -1937,7 +1937,7 @@
       "\tSeed 0 ==> test rmse = nan\n",
       "Overall test rmse = nan +/- nan\n",
       "Elapsed time = 0:00:04\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 67.110851 on epoch 4\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -2063,9 +2063,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `Qptuna`).\n",
+    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `QSARtuna`).\n",
     "\n",
-    "NB: Qptuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
+    "NB: QSARtuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
     "\n",
     "`A new study created in memory with name: study_name_0\n",
     "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}`.\n",
@@ -2084,7 +2084,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, `Qptuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
+    "By default, `QSARtuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
    ]
   },
   {
@@ -2135,7 +2135,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
+    "QSARtuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
     "\n",
     "NB: The principal way for users to expand and perform more advanced runs is to extend the available non-network hyperparameters, such as the `features_generator` option or e.g. to trial differnt side information weighting (if side information is available).\n",
     "\n",
@@ -2190,9 +2190,9 @@
     "\n",
     "#### A note on MPNN Hyperopt search space\n",
     "\n",
-    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `Qptuna`; Instead of using pre-defined search spaces as in the original package, `Qptuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
+    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `QSARtuna`; Instead of using pre-defined search spaces as in the original package, `QSARtuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
     "\n",
-    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [Qptuna documentation](https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
+    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [QSARtuna documentation](https://pages.scp.astrazeneca.net/mai/qsartuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
    ]
   },
   {
@@ -2208,7 +2208,7 @@
    "source": [
     "_“Even if you are only optimizing one loss as is the typical case, chances are there is an auxiliary task that will help you improve upon your main task”_ [Caruana, 1998]\n",
     "\n",
-    "`Qptuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
+    "`QSARtuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
     "\n",
     "Signals from relevant related tasks (aka \"auxiliary tasks\" or \"side information\") could come from the training signals of other molecular properties and by sharing representations between related tasks, we can enable a neural network to generalize better on our original task of intent. This approach is called Multi-Task Learning (MTL) See option `b.` in the figure below.\n",
     "\n",
@@ -2217,7 +2217,7 @@
     "_(above) Differences between optimizing one vs. more than one loss function.  a.) Single-task (ST): one model trained to predict one task one model optimised until performance no longer increases b.) Multi-task (MT/MTL): training one model to predict multiple tasks one model optimising more than one loss function at once enables representations to be shared between trained tasks training signals of related tasks shared between all tasks._\n",
     "\n",
     "\n",
-    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `Qptuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
+    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `QSARtuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
     "\n",
     "E.g: consider the DRD2 example input from earlier:"
    ]
@@ -2322,7 +2322,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within Qptuna, e.g:"
+    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within QSARtuna, e.g:"
    ]
   },
   {
@@ -2338,101 +2338,101 @@
       "[I 2024-02-15 17:31:47,393] A new study created in memory with name: study_name_0\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2440,43 +2440,43 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
@@ -7146,7 +7146,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `Qptuna` will optimise `ChemProp` with the other shallow methods:"
+    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `QSARtuna` will optimise `ChemProp` with the other shallow methods:"
    ]
   },
   {
@@ -7186,7 +7186,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Combining ChemProp and traditional methods in this way means the potential search possible in `Qptuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
+    "Combining ChemProp and traditional methods in this way means the potential search possible in `QSARtuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
    ]
   },
   {
@@ -7201,9 +7201,9 @@
     "\n",
     "Pruning is an `Optuna` feature [originally designed](https://optuna.readthedocs.io/en/v2.0.0/tutorial/pruning.html) to automatically stop unpromising trials early in training.\n",
     "\n",
-    "_How/why is pruning implemented in Qptuna?_\n",
+    "_How/why is pruning implemented in QSARtuna?_\n",
     "\n",
-    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `Qptuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
+    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `QSARtuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
     "\n",
     "Now let us consider the following run:"
    ]
@@ -7292,7 +7292,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Consulting the `Qptuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
+    "Consulting the `QSARtuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
     "\n",
     "\"`Trial 13 pruned. Duplicate parameter set`\" is an example of pruning a duplicated trial parameter suggestion.\n",
     "\n",
@@ -7342,7 +7342,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` Qptuna models allow better calibration for the probabilities of a given model.\n",
+    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` QSARtuna models allow better calibration for the probabilities of a given model.\n",
     "\n",
     "First, we should understand that well calibrated classifiers are probabilistic classifiers for which the output of the predict_proba method can be directly interpreted as a confidence level. For instance, a well calibrated (binary) classifier should classify the samples such that among the samples to which it gave a predict_proba value close to 0.8, approximately 80% actually belong to the positive class.\n",
     "\n",
@@ -7735,7 +7735,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna offers three different ways to calculate uncertainty estimates. \n",
+    "QSARtuna offers three different ways to calculate uncertainty estimates. \n",
     "\n",
     "1. VennABERS calibration (a probability calibration covered in the section above).\n",
     "2. Ensemble uncertainty (ChemProp models trained with random initialisations).\n",
@@ -11827,7 +11827,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "For regression uncertainty, the MAPIE package is available within Qptuna for regression algorithms, and is selected like so:"
+    "For regression uncertainty, the MAPIE package is available within QSARtuna for regression algorithms, and is selected like so:"
    ]
   },
   {
@@ -12013,7 +12013,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Model explainability is incorporated into Qptuna using two different approaches, depending on the algorithm chosen:\n",
+    "Model explainability is incorporated into QSARtuna using two different approaches, depending on the algorithm chosen:\n",
     "1. **SHAP:** \n",
     "    Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the `KernelExplainer`)\n",
     "2. **ChemProp interpret:**\n",
@@ -12031,7 +12031,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `Qptuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
+    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `QSARtuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
     "\n",
     "In the following example, a `RIDGE` regressor is trained using the a comopsite descriptor based on the `ECFP`, `MACCS` keys and `PhysChem` descriptors:"
    ]
@@ -13296,14 +13296,14 @@
    "source": [
     "chemprop.predictor.chemprop_fingerprint(\n",
     "    df[config.data.input_column].head(5),\n",
-    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in Qptuna"
+    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in QSARtuna"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of Qptuna, as required. Alternatively the last layer of the FFN can be used as so:"
+    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of QSARtuna, as required. Alternatively the last layer of the FFN can be used as so:"
    ]
   },
   {
@@ -13588,7 +13588,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
+    "QSARtuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
    ]
   },
   {
@@ -13815,7 +13815,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In comparison, Qptuna does not normally transform the data:"
+    "In comparison, QSARtuna does not normally transform the data:"
    ]
   },
   {
@@ -14116,7 +14116,7 @@
    "source": [
     "NB: Please note that outputs have automatically been reversed transformed at inference, back onto the original XC50 scale, as shown by large values outside the log pXC50.\n",
     "\n",
-    "This is the default behaviour of Qptuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
+    "This is the default behaviour of QSARtuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
    ]
   },
   {
@@ -14143,7 +14143,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This will instruct Qptuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
+    "This will instruct QSARtuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
     "\n",
     "Log transformation can also be combined with the PTR transform. In this situation, all user inputs are expected to be on the untransformed scale. For example, if a user wishes to create a PTR model, trained on pXC50 data and a cut-off for pXC50 values of 5 (10um), the following config can be used:"
    ]
@@ -14444,7 +14444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Advanced options for Qptuna runs"
+    "## Advanced options for QSARtuna runs"
    ]
   },
   {
@@ -14458,7 +14458,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
+    "QSARtuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
    ]
   },
   {
@@ -16444,7 +16444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Further visualization of Qptuna runs"
+    "### Further visualization of QSARtuna runs"
    ]
   },
   {
diff --git a/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/preprocess_data.ipynb b/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/preprocess_data.ipynb
index 5d586e8..398f9d0 100644
--- a/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/preprocess_data.ipynb
+++ b/docs/sphinx-builddir/doctrees/nbsphinx/notebooks/preprocess_data.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Preprocessing data for Qptuna"
+    "# Preprocessing data for QSARtuna"
    ]
   },
   {
@@ -15,7 +15,7 @@
     "\n",
     "Probably the most important step in using the automated parameter optimization is the preprocessing of the data prior to training the model. Common considerations include how to deal with duplicates SMILES having different read-out values, if and how to split the data into a training and (holdout) test set, and how to prepare input files in a proper way (e.g. transform SDF files into a dataframe with SMILE string- and read-out-columns).\n",
     "\n",
-    "The Qptuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
+    "The QSARtuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
    ]
   },
   {
@@ -108,11 +108,11 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
+    "QSARtuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
     "\n",
     "SMILES input is a comma-separated values (CSV) file with a SMILES column and a read-out (response) column. Read-out (response) column can be either numeric values (for regression) or labels (for classification). Note, that labels can be in the form of integer/boolean values - as long as the optimization process is specified as `classification`, they will be translated into nominal data values. SDF files should have the response column provided within the SDF file.\n",
     "\n",
-    "Data provided in SDF format can (optionally - since Qptuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
+    "Data provided in SDF format can (optionally - since QSARtuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
    ]
   },
   {
@@ -433,9 +433,9 @@
     "* `KeepRandom(seed)`: keep a random observation for each duplicate. Note, that the order of observations is not preserved. Use the `seed` parameter to vary results or to reproduce them.\n",
     "* `KeepMin()` and `KeepMax()`: keep min or max value.\n",
     "* `KeepAvg()`: take the average for all duplicates.\n",
-    "* `KeepMedian()`: (default in Qptuna) take the median for all duplicates.\n",
+    "* `KeepMedian()`: (default in QSARtuna) take the median for all duplicates.\n",
     "\n",
-    "The default deduplication method in Qptuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
+    "The default deduplication method in QSARtuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
     "\n",
     "Each of the deduplication methods returns a unique version of the stored dataframe."
    ]
@@ -874,7 +874,7 @@
    "metadata": {},
    "source": [
     "## Transform of data inputs  <a class=\"anchor\" id=\"transformation\"></a>\n",
-    "Qptuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
+    "QSARtuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
    ]
   },
   {
@@ -890,7 +890,7 @@
     "\n",
     "Most algorithms assume numerical co-variates have a Gaussian (normally distributed) probability distribution. In reality, input data may or may not have a normal distribution. Some may have a Gaussian-like distribution (e.g. nearly Gaussian but with outliers or a skew) whilst other may exhibit totally different distribution (e.g. exponential scale). For this reason, superior performance for a wide range of machine learning algorithms is obtained by performing a transformation to user inputs and/or output variables to have a Gaussian or Gaussian-like distribution.\n",
     "\n",
-    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of Qptuna in the following example:"
+    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of QSARtuna in the following example:"
    ]
   },
   {
@@ -958,10 +958,10 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
+    "### QSARtuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
     "\n",
     "\n",
-    "Qptuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
+    "QSARtuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
    ]
   },
   {
@@ -1003,9 +1003,9 @@
     "    conversion=6\n",
     ")\n",
     "\n",
-    "comparison['Qptuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
+    "comparison['QSARtuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
     "\n",
-    "g = sns.jointplot(data=comparison, x=\"Qptuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
+    "g = sns.jointplot(data=comparison, x=\"QSARtuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
     "g.plot_marginals(sns.rugplot, color=\"crimson\", height=-.15, clip_on=False, alpha=.2)"
    ]
   },
@@ -1096,7 +1096,7 @@
     "\n",
     "NB: the log transformation is reversed at inference. I.e. only the model is trained with the transformed values, any predictions will be output to the original scale as provided in user input data.\n",
     "\n",
-    "Qptuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
+    "QSARtuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
    ]
   },
   {
@@ -1158,7 +1158,7 @@
     "\n",
     "PTR hence represents the activity in a framework in-between the classification and regression architecture, with philosophical differences from either approach. Compared to classification, this approach enables better representation of factors increasing/decreasing inactivity. Conversely, one can utilize all data (even delimited/operand/censored data far from a cut-off) at the same time as taking into account the granularity around the cut-off, compared to a conventional regression framework. Thereby, PTR combines characteristics from both classification and regression settings.\n",
     "\n",
-    "NB: Qptuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
+    "NB: QSARtuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
     "\n",
     "\n",
     "[1] https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12"
@@ -1168,9 +1168,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna implementation of the PTR\n",
+    "### QSARtuna implementation of the PTR\n",
     "\n",
-    "PTR is also easily applied within the Datareader class by specifying the PTR options to the Qptuna datareader. E.g:"
+    "PTR is also easily applied within the Datareader class by specifying the PTR options to the QSARtuna datareader. E.g:"
    ]
   },
   {
@@ -1392,7 +1392,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In this section, we next also look at how the PTR within the Qptuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
+    "In this section, we next also look at how the PTR within the QSARtuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
     "\n",
     "First we start with imports and define the PTR function using `stats.norm.cdf` from scipy"
    ]
@@ -1637,9 +1637,9 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n"
      ]
     },
diff --git a/docs/sphinx-builddir/html/README.html b/docs/sphinx-builddir/html/README.html
index 0db388b..fec7f7b 100644
--- a/docs/sphinx-builddir/html/README.html
+++ b/docs/sphinx-builddir/html/README.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ) &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ) &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -21,8 +21,8 @@
     <script src="_static/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="Preprocessing data for Qptuna" href="notebooks/preprocess_data.html" />
-    <link rel="prev" title="Welcome to QPTUNA Documentation!" href="index.html" /> 
+    <link rel="next" title="Preprocessing data for QSARtuna" href="notebooks/preprocess_data.html" />
+    <link rel="prev" title="Welcome to QSARtuna Documentation!" href="index.html" />
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -34,7 +34,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -62,8 +62,8 @@
 <li class="toctree-l2"><a class="reference internal" href="#run-from-python-jupyter-notebook">Run from Python/Jupyter Notebook</a></li>
 </ul>
 </li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -75,7 +75,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -83,7 +83,7 @@
           <div role="navigation" aria-label="Page navigation">
   <ul class="wy-breadcrumbs">
       <li><a href="index.html" class="icon icon-home" aria-label="Home"></a></li>
-      <li class="breadcrumb-item active">QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)</li>
+      <li class="breadcrumb-item active">QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)</li>
       <li class="wy-breadcrumbs-aside">
             <a href="_sources/README.md.txt" rel="nofollow"> View page source</a>
       </li>
@@ -117,8 +117,8 @@
     text-align: unset;
 }
 </style>
-<section id="qptuna-qsar-using-optimization-for-hyperparameter-tuning-formerly-optuna-az">
-<h1>QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)<a class="headerlink" href="#qptuna-qsar-using-optimization-for-hyperparameter-tuning-formerly-optuna-az" title="Permalink to this heading"></a></h1>
+<section id="qsartuna-qsar-using-optimization-for-hyperparameter-tuning-formerly-optuna-az">
+<h1>QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)<a class="headerlink" href="#qsartuna-qsar-using-optimization-for-hyperparameter-tuning-formerly-optuna-az" title="Permalink to this heading"></a></h1>
 <p>Build predictive models for CompChem with hyperparameters optimized by <a class="reference external" href="https://optuna.org/">Optuna</a>.</p>
 <p>Developed with Uncertainty Quantification and model explainability in mind.</p>
 <section id="background">
@@ -135,7 +135,7 @@ <h2>Background<a class="headerlink" href="#background" title="Permalink to this
 explainability python packages</p>
 <section id="the-three-step-process">
 <h3>The three-step process<a class="headerlink" href="#the-three-step-process" title="Permalink to this heading"></a></h3>
-<p>QPTUNA is structured around three steps:</p>
+<p>QSARtuna is structured around three steps:</p>
 <ol class="simple">
 <li><p><em>Hyperparameter Optimization:</em>
 Train many models with different parameters using Optuna.
@@ -242,18 +242,18 @@ <h3>Configuration file<a class="headerlink" href="#configuration-file" title="Pe
 </section>
 <section id="running-via-singulartity">
 <h3>Running via singulartity<a class="headerlink" href="#running-via-singulartity" title="Permalink to this heading"></a></h3>
-<p>QPTUNA can be deployed using <a class="reference external" href="https://sylabs.io/guides/3.7/user-guide/index.html">Singularity</a> container.</p>
+<p>QSARtuna can be deployed using <a class="reference external" href="https://sylabs.io/guides/3.7/user-guide/index.html">Singularity</a> container.</p>
 <p>To run commands inside the container, Singularity uses the following syntax:</p>
 <div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>&lt;container.sif&gt;<span class="w"> </span>&lt;command&gt;
 </pre></div>
 </div>
 <p>We can run three-step-process from command line with the following command:</p>
-<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/projects/cc/mai/containers/Qptuna_latest.sif<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>/opt/qptuna/.venv/bin/qptuna-optimize<span class="w"> </span><span class="se">\</span>
+<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/projects/cc/mai/containers/QSARtuna_latest.sif<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>/opt/qsartuna/.venv/bin/qsartuna-optimize<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--config<span class="w"> </span>examples/optimization/regression_drd2_50.json<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--best-buildconfig-outpath<span class="w"> </span>~/qptuna-target/best.json<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--best-model-outpath<span class="w"> </span>~/qptuna-target/best.pkl<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--merged-model-outpath<span class="w"> </span>~/qptuna-target/merged.pkl
+<span class="w">  </span>--best-buildconfig-outpath<span class="w"> </span>~/qsartuna-target/best.json<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>--best-model-outpath<span class="w"> </span>~/qsartuna-target/best.pkl<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>--merged-model-outpath<span class="w"> </span>~/qsartuna-target/merged.pkl
 </pre></div>
 </div>
 <p>Since optimization can be a long process,
@@ -271,48 +271,48 @@ <h3>Submitting to SLURM<a class="headerlink" href="#submitting-to-slurm" title="
 <span class="c1">#SBATCH --time=100:0:0</span>
 <span class="c1">#SBATCH --partition core</span>
 
-<span class="c1"># This script illustrates how to run one configuration from Qptuna examples.</span>
+<span class="c1"># This script illustrates how to run one configuration from QSARtuna examples.</span>
 <span class="c1"># The example we use is in examples/optimization/regression_drd2_50.json.</span>
 
 <span class="c1"># The example we chose uses relative paths to data files, change directory.</span>
 <span class="nb">cd</span><span class="w"> </span>/<span class="o">{</span>project_folder<span class="o">}</span>/OptunaAZ-versions/OptunaAZ_latest
 
 singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/Qptuna_latest.sif<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>/opt/qptuna/.venv/bin/qptuna-optimize<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/QSARtuna_latest.sif<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>/opt/qsartuna/.venv/bin/qsartuna-optimize<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--config<span class="o">{</span>project_folder<span class="o">}</span>/examples/optimization/regression_drd2_50.json<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--best-buildconfig-outpath<span class="w"> </span>~/qptuna-target/best.json<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--best-model-outpath<span class="w"> </span>~/qptuna-target/best.pkl<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>--merged-model-outpath<span class="w"> </span>~/qptuna-target/merged.pkl
+<span class="w">  </span>--best-buildconfig-outpath<span class="w"> </span>~/qsartuna-target/best.json<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>--best-model-outpath<span class="w"> </span>~/qsartuna-target/best.pkl<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>--merged-model-outpath<span class="w"> </span>~/qsartuna-target/merged.pkl
 </pre></div>
 </div>
-<p>When the script is complete, it will create pickled model files inside your home directory under <code class="docutils literal notranslate"><span class="pre">~/qptuna-target/</span></code>.</p>
+<p>When the script is complete, it will create pickled model files inside your home directory under <code class="docutils literal notranslate"><span class="pre">~/qsartuna-target/</span></code>.</p>
 </section>
 <section id="using-the-model">
 <h3>Using the model<a class="headerlink" href="#using-the-model" title="Permalink to this heading"></a></h3>
 <p>When the model is built, run inference:</p>
-<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/Qptuna_latest.sif<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>/opt/qptuna/.venv/bin/qptuna-predict<span class="w"> </span><span class="se">\</span>
+<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/QSARtuna_latest.sif<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>/opt/qsartuna/.venv/bin/qsartuna-predict<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--model-file<span class="w"> </span>target/merged.pkl<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--input-smiles-csv-file<span class="w"> </span>tests/data/DRD2/subset-50/test.csv<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--input-smiles-csv-column<span class="w"> </span><span class="s2">&quot;canonical&quot;</span><span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--output-prediction-csv-file<span class="w"> </span>target/prediction.csv
 </pre></div>
 </div>
-<p>Note that Qptuna_latest.sif points to the most recent version of Qptuna.</p>
-<p>Legacy models require the inference with the same Qptuna version used to train the model.
+<p>Note that QSARtuna_latest.sif points to the most recent version of QSARtuna.</p>
+<p>Legacy models require the inference with the same QSARtuna version used to train the model.
 This can be specified by modifying the above command and supplying
-<code class="docutils literal notranslate"><span class="pre">/projects/cc/mai/containers/Qptuna_&lt;version&gt;.sif</span></code> (replace <version> with the version of Qptuna).</p>
+<code class="docutils literal notranslate"><span class="pre">/projects/cc/mai/containers/QSARtuna_&lt;version&gt;.sif</span></code> (replace <version> with the version of QSARtuna).</p>
 <p>E.g:</p>
-<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/Qptuna_2.5.1.sif<span class="w"> </span><span class="se">\</span>
-<span class="w">  </span>/opt/qptuna/.venv/bin/qptuna-predict<span class="w"> </span><span class="se">\</span>
+<div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>singularity<span class="w"> </span><span class="nb">exec</span><span class="w"> </span>/<span class="o">{</span>project_folder<span class="o">}</span>/containers/QSARtuna_2.5.1.sif<span class="w"> </span><span class="se">\</span>
+<span class="w">  </span>/opt/qsartuna/.venv/bin/qsartuna-predict<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--model-file<span class="w"> </span><span class="m">2</span>.5.1_model.pkl<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--input-smiles-csv-file<span class="w"> </span>tests/data/DRD2/subset-50/test.csv<span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--input-smiles-csv-column<span class="w"> </span><span class="s2">&quot;canonical&quot;</span><span class="w"> </span><span class="se">\</span>
 <span class="w">  </span>--output-prediction-csv-file<span class="w"> </span>target/prediction.csv
 </pre></div>
 </div>
-<p>would generate predictions for a model trained with Qptuna 2.5.1.</p>
+<p>would generate predictions for a model trained with QSARtuna 2.5.1.</p>
 </section>
 <section id="optional-inspect">
 <h3>Optional: inspect<a class="headerlink" href="#optional-inspect" title="Permalink to this heading"></a></h3>
@@ -347,25 +347,25 @@ <h3>Optional: inspect<a class="headerlink" href="#optional-inspect" title="Perma
 </section>
 <section id="run-from-python-jupyter-notebook">
 <h2>Run from Python/Jupyter Notebook<a class="headerlink" href="#run-from-python-jupyter-notebook" title="Permalink to this heading"></a></h2>
-<p>Create conda environment with Jupyter and Install Qptuna there:</p>
+<p>Create conda environment with Jupyter and Install QSARtuna there:</p>
 <div class="highlight-shell notranslate"><div class="highlight"><pre><span></span>module<span class="w"> </span>purge
 module<span class="w"> </span>load<span class="w"> </span>Miniconda3
-conda<span class="w"> </span>create<span class="w"> </span>--name<span class="w"> </span>my_env_with_qptuna<span class="w"> </span><span class="nv">python</span><span class="o">=</span><span class="m">3</span>.10.10<span class="w"> </span>jupyter<span class="w"> </span>pip
-conda<span class="w"> </span>activate<span class="w"> </span>my_env_with_qptuna
+conda<span class="w"> </span>create<span class="w"> </span>--name<span class="w"> </span>my_env_with_qsartuna<span class="w"> </span><span class="nv">python</span><span class="o">=</span><span class="m">3</span>.10.10<span class="w"> </span>jupyter<span class="w"> </span>pip
+conda<span class="w"> </span>activate<span class="w"> </span>my_env_with_qsartuna
 module<span class="w"> </span>purge<span class="w">  </span><span class="c1"># Just in case.</span>
-which<span class="w"> </span>python<span class="w">  </span><span class="c1"># Check. Should output path that contains &quot;my_env_with_qptuna&quot;.</span>
-python<span class="w"> </span>-m<span class="w"> </span>pip<span class="w"> </span>install<span class="w"> </span>http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz
+which<span class="w"> </span>python<span class="w">  </span><span class="c1"># Check. Should output path that contains &quot;my_env_with_qsartuna&quot;.</span>
+python<span class="w"> </span>-m<span class="w"> </span>pip<span class="w"> </span>install<span class="w"> </span>http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz
 </pre></div>
 </div>
-<p>Then you can use Qptuna inside your Notebook:</p>
-<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">qptuna.three_step_opt_build_merge</span> <span class="kn">import</span> <span class="p">(</span>
+<p>Then you can use QSARtuna inside your Notebook:</p>
+<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">qsartuna.three_step_opt_build_merge</span> <span class="kn">import</span> <span class="p">(</span>
     <span class="n">optimize</span><span class="p">,</span>
     <span class="n">buildconfig_best</span><span class="p">,</span>
     <span class="n">build_best</span><span class="p">,</span>
     <span class="n">build_merged</span><span class="p">,</span>
 <span class="p">)</span>
-<span class="kn">from</span> <span class="nn">qptuna.config</span> <span class="kn">import</span> <span class="n">ModelMode</span><span class="p">,</span> <span class="n">OptimizationDirection</span>
-<span class="kn">from</span> <span class="nn">qptuna.config.optconfig</span> <span class="kn">import</span> <span class="p">(</span>
+<span class="kn">from</span> <span class="nn">qsartuna.config</span> <span class="kn">import</span> <span class="n">ModelMode</span><span class="p">,</span> <span class="n">OptimizationDirection</span>
+<span class="kn">from</span> <span class="nn">qsartuna.config.optconfig</span> <span class="kn">import</span> <span class="p">(</span>
     <span class="n">OptimizationConfig</span><span class="p">,</span>
     <span class="n">SVR</span><span class="p">,</span>
     <span class="n">RandomForest</span><span class="p">,</span>
@@ -374,8 +374,8 @@ <h2>Run from Python/Jupyter Notebook<a class="headerlink" href="#run-from-python
     <span class="n">PLS</span><span class="p">,</span>
     <span class="n">XGBregressor</span><span class="p">,</span>
 <span class="p">)</span>
-<span class="kn">from</span> <span class="nn">qptuna.datareader</span> <span class="kn">import</span> <span class="n">Dataset</span>
-<span class="kn">from</span> <span class="nn">qptuna.descriptors</span> <span class="kn">import</span> <span class="n">ECFP</span><span class="p">,</span> <span class="n">MACCS_keys</span><span class="p">,</span> <span class="n">ECFP_counts</span>
+<span class="kn">from</span> <span class="nn">qsartuna.datareader</span> <span class="kn">import</span> <span class="n">Dataset</span>
+<span class="kn">from</span> <span class="nn">qsartuna.descriptors</span> <span class="kn">import</span> <span class="n">ECFP</span><span class="p">,</span> <span class="n">MACCS_keys</span><span class="p">,</span> <span class="n">ECFP_counts</span>
 
 <span class="c1">##</span>
 <span class="c1"># Prepare hyperparameter optimization configuration.</span>
@@ -429,8 +429,8 @@ <h2>Run from Python/Jupyter Notebook<a class="headerlink" href="#run-from-python
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="index.html" class="btn btn-neutral float-left" title="Welcome to QPTUNA Documentation!" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="notebooks/preprocess_data.html" class="btn btn-neutral float-right" title="Preprocessing data for Qptuna" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="index.html" class="btn btn-neutral float-left" title="Welcome to QSARtuna Documentation!" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="notebooks/preprocess_data.html" class="btn btn-neutral float-right" title="Preprocessing data for QSARtuna" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/docs/sphinx-builddir/html/_modules/index.html b/docs/sphinx-builddir/html/_modules/index.html
index a12f677..6322549 100644
--- a/docs/sphinx-builddir/html/_modules/index.html
+++ b/docs/sphinx-builddir/html/_modules/index.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Overview: module code &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Overview: module code &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../index.html">QPTUNA</a>
+          <a href="../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/builder.html b/docs/sphinx-builddir/html/_modules/optunaz/builder.html
index 03fecbb..3d81272 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/builder.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/builder.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.builder &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.builder &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/config.html b/docs/sphinx-builddir/html/_modules/optunaz/config.html
index 456d412..07c3736 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/config.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/config.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.config &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.config &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/config/build_from_opt.html b/docs/sphinx-builddir/html/_modules/optunaz/config/build_from_opt.html
index dc25d23..bd6fae5 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/config/build_from_opt.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/config/build_from_opt.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.config.build_from_opt &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.config.build_from_opt &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
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           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/config/buildconfig.html b/docs/sphinx-builddir/html/_modules/optunaz/config/buildconfig.html
index 51269db..dedf290 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/config/buildconfig.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/config/buildconfig.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.config.buildconfig &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.config.buildconfig &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
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           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/config/optconfig.html b/docs/sphinx-builddir/html/_modules/optunaz/config/optconfig.html
index 287325b..5d874b3 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/config/optconfig.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/config/optconfig.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.config.optconfig &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.config.optconfig &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -1251,7 +1251,7 @@ <h1>Source code for optunaz.config.optconfig</h1><div class="highlight"><pre>
 
 <div class="viewcode-block" id="ChemPropSearch_Parameter_Level"><a class="viewcode-back" href="../../../optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level">[docs]</a><span class="k">class</span> <span class="nc">ChemPropSearch_Parameter_Level</span><span class="p">(</span><span class="nb">str</span><span class="p">,</span> <span class="n">Enum</span><span class="p">):</span>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;</span>
-<span class="sd">    `Qptuna` implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space</span>
+<span class="sd">    `QSARtuna` implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space</span>
 <span class="sd">     to optimise. Increasing levels correspond to increasing the search space.</span>
 <span class="sd">    &quot;&quot;&quot;</span>
 
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/datareader.html b/docs/sphinx-builddir/html/_modules/optunaz/datareader.html
index 5abc055..ec1cca6 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/datareader.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/datareader.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.datareader &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.datareader &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/descriptors.html b/docs/sphinx-builddir/html/_modules/optunaz/descriptors.html
index 23589cf..ca11c1b 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/descriptors.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/descriptors.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.descriptors &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.descriptors &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/evaluate.html b/docs/sphinx-builddir/html/_modules/optunaz/evaluate.html
index 02af68c..8997249 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/evaluate.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/evaluate.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.evaluate &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.evaluate &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/explainability.html b/docs/sphinx-builddir/html/_modules/optunaz/explainability.html
index 51fd993..9703188 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/explainability.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/explainability.html
@@ -3,7 +3,7 @@
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   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.explainability &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.explainability &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/metircs.html b/docs/sphinx-builddir/html/_modules/optunaz/metircs.html
index 299ea48..a0da99a 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/metircs.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/metircs.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.metircs &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.metircs &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
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@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
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       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/model_writer.html b/docs/sphinx-builddir/html/_modules/optunaz/model_writer.html
index fd4c9e1..f11e3d7 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/model_writer.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/model_writer.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.model_writer &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.model_writer &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
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@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -124,7 +124,7 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
 
 <span class="sd">    Returns: 1d numpy array, with numpy.nan for invalid SMILES.</span>
 
-<span class="sd">    Deprecated, use &#39;QptunaModel.predict_from_smiles()&#39; instead.</span>
+<span class="sd">    Deprecated, use &#39;QSARtunaModel.predict_from_smiles()&#39; instead.</span>
 <span class="sd">    &quot;&quot;&quot;</span>
 
     <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">smiles</span><span class="p">,</span> <span class="nb">str</span><span class="p">):</span>  <span class="c1"># Single SMILES string - wrap into list.</span>
@@ -195,7 +195,7 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
 
 <span class="sd">    This function will become a method of the predictive model.</span>
 
-<span class="sd">    Deprecated, use &#39;QptunaModel.predict_from_smiles()&#39; instead.</span>
+<span class="sd">    Deprecated, use &#39;QSARtunaModel.predict_from_smiles()&#39; instead.</span>
 <span class="sd">    &quot;&quot;&quot;</span>
 
     <span class="k">return</span> <span class="n">predict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">mode</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">mol_descriptor</span><span class="p">,</span> <span class="n">smiles</span><span class="p">,</span> <span class="n">uncert</span><span class="p">,</span> <span class="n">explain</span><span class="p">)</span></div>
@@ -204,7 +204,7 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
 <div class="viewcode-block" id="add_predict_from_smiles"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.add_predict_from_smiles">[docs]</a><span class="k">def</span> <span class="nf">add_predict_from_smiles</span><span class="p">(</span><span class="n">model</span><span class="p">:</span> <span class="n">Any</span><span class="p">,</span> <span class="n">descriptor</span><span class="p">:</span> <span class="n">AnyDescriptor</span><span class="p">,</span> <span class="n">mode</span><span class="p">:</span> <span class="n">ModelMode</span><span class="p">):</span>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;Adds method &#39;predict_from_smiles&#39; to a predictive model.</span>
 
-<span class="sd">    Deprecated, use &#39;QptunaModel.predict_from_smiles()&#39; instead.</span>
+<span class="sd">    Deprecated, use &#39;QSARtunaModel.predict_from_smiles()&#39; instead.</span>
 <span class="sd">    &quot;&quot;&quot;</span>
 
     <span class="c1"># side info replaced so side info not required for inference</span>
@@ -260,8 +260,8 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
         <span class="o">...</span></div></div>
 
 
-<div class="viewcode-block" id="QptunaModel"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.QptunaModel">[docs]</a><span class="nd">@dataclass</span>
-<span class="k">class</span> <span class="nc">QptunaModel</span><span class="p">(</span><span class="n">abc</span><span class="o">.</span><span class="n">ABC</span><span class="p">):</span>
+<div class="viewcode-block" id="QSARtunaModel"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.QSARtunaModel">[docs]</a><span class="nd">@dataclass</span>
+<span class="k">class</span> <span class="nc">QSARtunaModel</span><span class="p">(</span><span class="n">abc</span><span class="o">.</span><span class="n">ABC</span><span class="p">):</span>
     <span class="n">predictor</span><span class="p">:</span> <span class="n">Predictor</span>
     <span class="n">descriptor</span><span class="p">:</span> <span class="n">AnyDescriptor</span>
     <span class="n">mode</span><span class="p">:</span> <span class="n">ModelMode</span>
@@ -269,7 +269,7 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
     <span class="n">aux_transform</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">AnyAuxTransformer</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span>
     <span class="n">metadata</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">Dict</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span>
 
-<div class="viewcode-block" id="QptunaModel.predict_from_smiles"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.QptunaModel.predict_from_smiles">[docs]</a>    <span class="k">def</span> <span class="nf">predict_from_smiles</span><span class="p">(</span>
+<div class="viewcode-block" id="QSARtunaModel.predict_from_smiles"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.QSARtunaModel.predict_from_smiles">[docs]</a>    <span class="k">def</span> <span class="nf">predict_from_smiles</span><span class="p">(</span>
         <span class="bp">self</span><span class="p">,</span>
         <span class="n">smiles</span><span class="p">:</span> <span class="n">Union</span><span class="p">[</span><span class="nb">str</span><span class="p">,</span> <span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">]],</span>
         <span class="n">aux</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
@@ -384,8 +384,8 @@ <h1>Source code for optunaz.model_writer</h1><div class="highlight"><pre>
     <span class="n">transform</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">ModelDataTransform</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span>
     <span class="n">aux_transform</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">AnyAuxTransformer</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span>
     <span class="n">metadata</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">Dict</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span>
-<span class="p">)</span> <span class="o">-&gt;</span> <span class="n">QptunaModel</span><span class="p">:</span>
-    <span class="k">return</span> <span class="n">QptunaModel</span><span class="p">(</span><span class="n">model</span><span class="p">,</span> <span class="n">descriptor</span><span class="p">,</span> <span class="n">mode</span><span class="p">,</span> <span class="n">transform</span><span class="p">,</span> <span class="n">aux_transform</span><span class="p">,</span> <span class="n">metadata</span><span class="p">)</span></div>
+<span class="p">)</span> <span class="o">-&gt;</span> <span class="n">QSARtunaModel</span><span class="p">:</span>
+    <span class="k">return</span> <span class="n">QSARtunaModel</span><span class="p">(</span><span class="n">model</span><span class="p">,</span> <span class="n">descriptor</span><span class="p">,</span> <span class="n">mode</span><span class="p">,</span> <span class="n">transform</span><span class="p">,</span> <span class="n">aux_transform</span><span class="p">,</span> <span class="n">metadata</span><span class="p">)</span></div>
 
 
 <div class="viewcode-block" id="save_model"><a class="viewcode-back" href="../../optunaz.html#optunaz.model_writer.save_model">[docs]</a><span class="k">def</span> <span class="nf">save_model</span><span class="p">(</span>
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/objective.html b/docs/sphinx-builddir/html/_modules/optunaz/objective.html
index 8457252..c1f09d9 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/objective.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/objective.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.objective &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.objective &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/optbuild.html b/docs/sphinx-builddir/html/_modules/optunaz/optbuild.html
index 938779f..30c14e7 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/optbuild.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/optbuild.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.optbuild &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.optbuild &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/predict.html b/docs/sphinx-builddir/html/_modules/optunaz/predict.html
index 27c49d8..e27eef1 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/predict.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/predict.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.predict &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.predict &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/schemagen.html b/docs/sphinx-builddir/html/_modules/optunaz/schemagen.html
index 550c132..bfc68a1 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/schemagen.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/schemagen.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.schemagen &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.schemagen &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -386,7 +386,7 @@ <h1>Source code for optunaz.schemagen</h1><div class="highlight"><pre>
         <span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;training_dataset_file&quot;</span><span class="p">,</span> <span class="p">{})</span>
     <span class="p">)[</span>
         <span class="s2">&quot;format&quot;</span>
-    <span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;qptuna-file&quot;</span>  <span class="c1"># this format emphasized csv and sdf support with basic validation and automated column handling</span>
+    <span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;qsartuna-file&quot;</span>  <span class="c1"># this format emphasized csv and sdf support with basic validation and automated column handling</span>
 
     <span class="p">(</span>
         <span class="n">schema</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;$defs&quot;</span><span class="p">,</span> <span class="p">{})</span>
@@ -404,7 +404,7 @@ <h1>Source code for optunaz.schemagen</h1><div class="highlight"><pre>
         <span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;input_column&quot;</span><span class="p">,</span> <span class="p">{})</span>
     <span class="p">)[</span>
         <span class="s2">&quot;format&quot;</span>
-    <span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;single-string-select&quot;</span>  <span class="c1"># for Qptuna model this field is string, but in GUI we generate values for it based on qptuna-file</span>
+    <span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;single-string-select&quot;</span>  <span class="c1"># for QSARtuna model this field is string, but in GUI we generate values for it based on qsartuna-file</span>
 
     <span class="p">(</span>
         <span class="n">schema</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;$defs&quot;</span><span class="p">,</span> <span class="p">{})</span>
@@ -413,7 +413,7 @@ <h1>Source code for optunaz.schemagen</h1><div class="highlight"><pre>
         <span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;response_column&quot;</span><span class="p">,</span> <span class="p">{})</span>
     <span class="p">)[</span>
         <span class="s2">&quot;format&quot;</span>
-    <span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;single-string-select&quot;</span>  <span class="c1"># for Qptuna model this field is string, but in GUI we generate values for it based on qptuna-file</span>
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index 2aeb073..e7745fd 100644
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+            QSARtuna
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-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
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-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
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diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils.html b/docs/sphinx-builddir/html/_modules/optunaz/utils.html
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
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@@ -31,7 +31,7 @@
           
           
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+            QSARtuna
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   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
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 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
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-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
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+  <title>optunaz.utils.enums &mdash; QSARtuna 2.7.11 documentation</title>
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@@ -31,7 +31,7 @@
           
           
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-            QPTUNA
+            QSARtuna
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   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
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 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
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@@ -57,7 +57,7 @@
 
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           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
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diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/building_configuration_enum.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/building_configuration_enum.html
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-  <title>optunaz.utils.enums.building_configuration_enum &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.enums.building_configuration_enum &mdash; QSARtuna 2.7.11 documentation</title>
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@@ -31,7 +31,7 @@
           
           
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-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
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       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/configuration_enum.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/configuration_enum.html
index 18889b4..ab989bb 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/configuration_enum.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/configuration_enum.html
@@ -3,7 +3,7 @@
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.enums.configuration_enum &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.enums.configuration_enum &mdash; QSARtuna 2.7.11 documentation</title>
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@@ -31,7 +31,7 @@
           
           
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-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
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       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/interface_enum.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/interface_enum.html
index 4d78376..72cb3f7 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/interface_enum.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/interface_enum.html
@@ -3,7 +3,7 @@
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.enums.interface_enum &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.enums.interface_enum &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="../../../../_static/css/theme.css" type="text/css" />
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@@ -31,7 +31,7 @@
           
           
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-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
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 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
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       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/model_runner_enum.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/model_runner_enum.html
index 8173978..e0c861d 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/model_runner_enum.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/model_runner_enum.html
@@ -3,7 +3,7 @@
 <head>
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.enums.model_runner_enum &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.enums.model_runner_enum &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="../../../../_static/css/theme.css" type="text/css" />
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@@ -31,7 +31,7 @@
           
           
           <a href="../../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
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-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
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diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/objective_enum.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/objective_enum.html
index d90062a..235a268 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/enums/objective_enum.html
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-  <title>optunaz.utils.enums.objective_enum &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.enums.objective_enum &mdash; QSARtuna 2.7.11 documentation</title>
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@@ -31,7 +31,7 @@
           
           
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-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
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-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.preprocessing.splitter &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.preprocessing.splitter &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/preprocessing/transform.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/preprocessing/transform.html
index 35c272f..1c54337 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/preprocessing/transform.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/preprocessing/transform.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.preprocessing.transform &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.preprocessing.transform &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../../index.html">QPTUNA</a>
+          <a href="../../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/schema.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/schema.html
index faf8759..188fc44 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/schema.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/schema.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.schema &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.schema &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/utils/tracking.html b/docs/sphinx-builddir/html/_modules/optunaz/utils/tracking.html
index 122bd48..e659546 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/utils/tracking.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/utils/tracking.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.utils.tracking &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.tracking &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../../index.html">QPTUNA</a>
+          <a href="../../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -200,9 +200,9 @@ <h1>Source code for optunaz.utils.tracking</h1><div class="highlight"><pre>
 
     <span class="n">mode</span> <span class="o">=</span> <span class="n">buildconfig</span><span class="o">.</span><span class="n">settings</span><span class="o">.</span><span class="n">mode</span>
     <span class="n">descriptor</span> <span class="o">=</span> <span class="n">buildconfig</span><span class="o">.</span><span class="n">descriptor</span>
-    <span class="n">qptuna_model</span> <span class="o">=</span> <span class="n">wrap_model</span><span class="p">(</span><span class="n">model</span><span class="p">,</span> <span class="n">descriptor</span><span class="o">=</span><span class="n">descriptor</span><span class="p">,</span> <span class="n">mode</span><span class="o">=</span><span class="n">mode</span><span class="p">)</span>
+    <span class="n">qsartuna_model</span> <span class="o">=</span> <span class="n">wrap_model</span><span class="p">(</span><span class="n">model</span><span class="p">,</span> <span class="n">descriptor</span><span class="o">=</span><span class="n">descriptor</span><span class="p">,</span> <span class="n">mode</span><span class="o">=</span><span class="n">mode</span><span class="p">)</span>
 
-    <span class="n">predicted</span> <span class="o">=</span> <span class="n">qptuna_model</span><span class="o">.</span><span class="n">predict_from_smiles</span><span class="p">(</span><span class="n">smiles</span><span class="p">)</span>
+    <span class="n">predicted</span> <span class="o">=</span> <span class="n">qsartuna_model</span><span class="o">.</span><span class="n">predict_from_smiles</span><span class="p">(</span><span class="n">smiles</span><span class="p">)</span>
 
     <span class="n">test_points</span> <span class="o">=</span> <span class="p">[</span>
         <span class="n">Datapoint</span><span class="p">(</span>
diff --git a/docs/sphinx-builddir/html/_modules/optunaz/visualizer.html b/docs/sphinx-builddir/html/_modules/optunaz/visualizer.html
index b6db63c..f5a1ddc 100644
--- a/docs/sphinx-builddir/html/_modules/optunaz/visualizer.html
+++ b/docs/sphinx-builddir/html/_modules/optunaz/visualizer.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.visualizer &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.visualizer &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="../../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="../../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../../notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../../index.html">QPTUNA</a>
+          <a href="../../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/_sources/README.md.txt b/docs/sphinx-builddir/html/_sources/README.md.txt
index 179b249..a5e04e8 100644
--- a/docs/sphinx-builddir/html/_sources/README.md.txt
+++ b/docs/sphinx-builddir/html/_sources/README.md.txt
@@ -1,4 +1,4 @@
-# QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)
+# QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)
 
 Build predictive models for CompChem with hyperparameters optimized by [Optuna](https://optuna.org/).
 
@@ -21,7 +21,7 @@ explainability python packages
 
 ### The three-step process
 
-QPTUNA is structured around three steps:
+QSARtuna is structured around three steps:
 
 1. *Hyperparameter Optimization:* 
     Train many models with different parameters using Optuna.
@@ -133,7 +133,7 @@ When we have our data and our configuration, it is time to start the optimizatio
 
 ### Running via singulartity
 
-QPTUNA can be deployed using [Singularity](https://sylabs.io/guides/3.7/user-guide/index.html) container.
+QSARtuna can be deployed using [Singularity](https://sylabs.io/guides/3.7/user-guide/index.html) container.
 
 To run commands inside the container, Singularity uses the following syntax:
 ```shell
@@ -143,12 +143,12 @@ singularity exec <container.sif> <command>
 We can run three-step-process from command line with the following command:
 
 ```shell
-singularity exec /projects/cc/mai/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-optimize \
+singularity exec /projects/cc/mai/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-optimize \
   --config examples/optimization/regression_drd2_50.json \
-  --best-buildconfig-outpath ~/qptuna-target/best.json \
-  --best-model-outpath ~/qptuna-target/best.pkl \
-  --merged-model-outpath ~/qptuna-target/merged.pkl
+  --best-buildconfig-outpath ~/qsartuna-target/best.json \
+  --best-model-outpath ~/qsartuna-target/best.pkl \
+  --merged-model-outpath ~/qsartuna-target/merged.pkl
 ```
 
 Since optimization can be a long process,
@@ -169,53 +169,53 @@ We can submit our script to the queue by giving `sbatch` the following script:
 #SBATCH --time=100:0:0
 #SBATCH --partition core
 
-# This script illustrates how to run one configuration from Qptuna examples.
+# This script illustrates how to run one configuration from QSARtuna examples.
 # The example we use is in examples/optimization/regression_drd2_50.json.
 
 # The example we chose uses relative paths to data files, change directory.
 cd /{project_folder}/OptunaAZ-versions/OptunaAZ_latest
 
 singularity exec \
-  /{project_folder}/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-optimize \
+  /{project_folder}/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-optimize \
   --config{project_folder}/examples/optimization/regression_drd2_50.json \
-  --best-buildconfig-outpath ~/qptuna-target/best.json \
-  --best-model-outpath ~/qptuna-target/best.pkl \
-  --merged-model-outpath ~/qptuna-target/merged.pkl
+  --best-buildconfig-outpath ~/qsartuna-target/best.json \
+  --best-model-outpath ~/qsartuna-target/best.pkl \
+  --merged-model-outpath ~/qsartuna-target/merged.pkl
 ```
 
-When the script is complete, it will create pickled model files inside your home directory under `~/qptuna-target/`.
+When the script is complete, it will create pickled model files inside your home directory under `~/qsartuna-target/`.
 
 
 ### Using the model
 
 When the model is built, run inference:
 ```shell
-singularity exec /{project_folder}/containers/Qptuna_latest.sif \
-  /opt/qptuna/.venv/bin/qptuna-predict \
+singularity exec /{project_folder}/containers/QSARtuna_latest.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-predict \
   --model-file target/merged.pkl \
   --input-smiles-csv-file tests/data/DRD2/subset-50/test.csv \
   --input-smiles-csv-column "canonical" \
   --output-prediction-csv-file target/prediction.csv
 ```
 
-Note that Qptuna_latest.sif points to the most recent version of Qptuna.
+Note that QSARtuna_latest.sif points to the most recent version of QSARtuna.
 
-Legacy models require the inference with the same Qptuna version used to train the model.
+Legacy models require the inference with the same QSARtuna version used to train the model.
 This can be specified by modifying the above command and supplying 
-`/projects/cc/mai/containers/Qptuna_<version>.sif` (replace <version> with the version of Qptuna).
+`/projects/cc/mai/containers/QSARtuna_<version>.sif` (replace <version> with the version of QSARtuna).
 
 E.g:
 ```shell
-singularity exec /{project_folder}/containers/Qptuna_2.5.1.sif \
-  /opt/qptuna/.venv/bin/qptuna-predict \
+singularity exec /{project_folder}/containers/QSARtuna_2.5.1.sif \
+  /opt/qsartuna/.venv/bin/qsartuna-predict \
   --model-file 2.5.1_model.pkl \
   --input-smiles-csv-file tests/data/DRD2/subset-50/test.csv \
   --input-smiles-csv-column "canonical" \
   --output-prediction-csv-file target/prediction.csv
 ```
 
-would generate predictions for a model trained with Qptuna 2.5.1.
+would generate predictions for a model trained with QSARtuna 2.5.1.
 
 ### Optional: inspect
 To inspect performance of different models tried during optimization,
@@ -256,27 +256,27 @@ There you can access run/trial build (training) configuration.
 
 ## Run from Python/Jupyter Notebook
 
-Create conda environment with Jupyter and Install Qptuna there:
+Create conda environment with Jupyter and Install QSARtuna there:
 ```shell
 module purge
 module load Miniconda3
-conda create --name my_env_with_qptuna python=3.10.10 jupyter pip
-conda activate my_env_with_qptuna
+conda create --name my_env_with_qsartuna python=3.10.10 jupyter pip
+conda activate my_env_with_qsartuna
 module purge  # Just in case.
-which python  # Check. Should output path that contains "my_env_with_qptuna".
-python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz
+which python  # Check. Should output path that contains "my_env_with_qsartuna".
+python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz
 ```
 
-Then you can use Qptuna inside your Notebook:
+Then you can use QSARtuna inside your Notebook:
 ```python
-from qptuna.three_step_opt_build_merge import (
+from qsartuna.three_step_opt_build_merge import (
     optimize,
     buildconfig_best,
     build_best,
     build_merged,
 )
-from qptuna.config import ModelMode, OptimizationDirection
-from qptuna.config.optconfig import (
+from qsartuna.config import ModelMode, OptimizationDirection
+from qsartuna.config.optconfig import (
     OptimizationConfig,
     SVR,
     RandomForest,
@@ -285,8 +285,8 @@ from qptuna.config.optconfig import (
     PLS,
     XGBregressor,
 )
-from qptuna.datareader import Dataset
-from qptuna.descriptors import ECFP, MACCS_keys, ECFP_counts
+from qsartuna.datareader import Dataset
+from qsartuna.descriptors import ECFP, MACCS_keys, ECFP_counts
 
 ##
 # Prepare hyperparameter optimization configuration.
diff --git a/docs/sphinx-builddir/html/_sources/index.rst.txt b/docs/sphinx-builddir/html/_sources/index.rst.txt
index 714e991..bdf92b1 100644
--- a/docs/sphinx-builddir/html/_sources/index.rst.txt
+++ b/docs/sphinx-builddir/html/_sources/index.rst.txt
@@ -3,10 +3,10 @@
    You can adapt this file completely to your liking, but it should at least
    contain the root `toctree` directive.
 
-Welcome to QPTUNA Documentation!
+Welcome to QSARtuna Documentation!
 =====================================
 
-Welcome to QPTUNA: QSAR using Optimization for Hyperparameter Tuning.
+Welcome to QSARtuna: QSAR using Optimization for Hyperparameter Tuning.
 
 Build QSAR models with hyperparameters optimized by `Optuna <https://optuna.org/>`_.
 
@@ -15,8 +15,8 @@ Build QSAR models with hyperparameters optimized by `Optuna <https://optuna.org/
    :caption: Documentation:
 
    Intro and Quick Start <README.md>
-   Jupyter Notebook: Preprocessing Data for Qptuna <notebooks/preprocess_data.ipynb>
-   Jupyter Notebook: Qptuna CLI Tutorial <notebooks/QPTUNA_Tutorial.ipynb>
+   Jupyter Notebook: Preprocessing Data for QSARtuna <notebooks/preprocess_data.ipynb>
+   Jupyter Notebook: QSARtuna CLI Tutorial <notebooks/QSARtuna_Tutorial.ipynb>
    List of available ML algorithms <algorithms.rst>
    List of available molecular descriptors <descriptors.rst>
    List of available evaluation splits <splitters.rst>
@@ -28,4 +28,4 @@ Development
 * `Test coverage <_static/pytest/coverage/index.html>`_
 * `Source code (GitHub) <https://github.com/AZU-RDIT/optuna_az/>`_
 * `Issues (Jira) <https://jira.rd.astrazeneca.net/browse/OPTUNA/>`_
-* `Public release (3.0.0)  <https://github.com/MolecularAI/Qptuna/>`_
\ No newline at end of file
+* `Public release (3.0.0)  <https://github.com/MolecularAI/QSARtuna/>`_
\ No newline at end of file
diff --git a/docs/sphinx-builddir/html/_sources/notebooks/QPTUNA_Tutorial.ipynb.txt b/docs/sphinx-builddir/html/_sources/notebooks/QPTUNA_Tutorial.ipynb.txt
index 6979b11..98eca5d 100644
--- a/docs/sphinx-builddir/html/_sources/notebooks/QPTUNA_Tutorial.ipynb.txt
+++ b/docs/sphinx-builddir/html/_sources/notebooks/QPTUNA_Tutorial.ipynb.txt
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# QPTUNA CLI Tutorial"
+    "# QSARtuna CLI Tutorial"
    ]
   },
   {
@@ -18,9 +18,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This tutorial is intended to provide a new user with the necessary background to start using Qptuna through a command line interface (CLI).\n",
+    "This tutorial is intended to provide a new user with the necessary background to start using QSARtuna through a command line interface (CLI).\n",
     "\n",
-    "A separate tutorial is available describing the use of the Qptuna GUI."
+    "A separate tutorial is available describing the use of the QSARtuna GUI."
    ]
   },
   {
@@ -34,9 +34,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
+    "QSARtuna is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
     "\n",
-    "For both regression and classification tasks, QPTUNA allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
+    "For both regression and classification tasks, QSARtuna allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
    ]
   },
   {
@@ -50,7 +50,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna is structured around three steps:\n",
+    "QSARtuna is structured around three steps:\n",
     "1. **Hyperparameter Optimization:** \n",
     "    Train many models with different parameters using Optuna.\n",
     "    Only the training dataset is used here. \n",
@@ -76,9 +76,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "To use QPTUNA from Jupyter Notebook, install it with:\n",
+    "To use QSARtuna from Jupyter Notebook, install it with:\n",
     "```\n",
-    "python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz\n",
+    "python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz\n",
     "```"
    ]
   },
@@ -91,7 +91,7 @@
     "\n",
     "Training dataset is a CSV file. It has SMILES strings in a column named \"canonical\". It has the value that we will try to predict in column \"molwt\".\n",
     "\n",
-    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QPTUNA to split it into train and test (holdout) datasets, see the next section."
+    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QSARtuna to split it into train and test (holdout) datasets, see the next section."
    ]
   },
   {
@@ -142,7 +142,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA configuration can be read from a JSON file or created in Python. Here we create it in Python."
+    "QSARtuna configuration can be read from a JSON file or created in Python. Here we create it in Python."
    ]
   },
   {
@@ -164,7 +164,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
       "  from .autonotebook import tqdm as notebook_tqdm\n"
      ]
     }
@@ -359,17 +359,17 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,452] Trial 54 finished with value: -437.4551843552628 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0988827083418571, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,513] Trial 55 finished with value: -437.7905045218911 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.10275551704677868, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,588] Trial 56 finished with value: -460.9949341873208 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02258838612145872, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
       "[I 2024-02-15 17:30:38,673] Trial 57 finished with value: -437.2063895411025 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.001303005653721337, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
@@ -797,7 +797,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QPTUNA supports three splitting strategies: random, temporal and stratified. \n",
+    "QSARtuna can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QSARtuna supports three splitting strategies: random, temporal and stratified. \n",
     "\n",
     "Random strategy splits data randomly, taking a specified fraction of observations to be test dataset. \n",
     "\n",
@@ -817,7 +817,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "All the algorithms QPTUNA supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QPTUNA provides several strategies to remove duplicates:\n",
+    "All the algorithms QSARtuna supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QSARtuna provides several strategies to remove duplicates:\n",
     "* keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended)\n",
     "* keep average - use all experimental data acorss all replicates (less robust to outliers vs. median)\n",
     "* keep first / keep last - when the first or the last measurement is the trusted one\n",
@@ -885,15 +885,15 @@
      "text": [
       "[I 2024-02-15 17:30:42,956] A new study created in memory with name: my_study_stratified_split\n",
       "[I 2024-02-15 17:30:42,992] A new study created in memory with name: study_name_0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
       "[I 2024-02-15 17:30:43,100] Trial 0 finished with value: -1916.9080190588304 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.6455264533858698, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
       "[I 2024-02-15 17:30:43,165] Trial 1 finished with value: -2756.046839500092 and parameters: {'algorithm_name': 'PLSRegression', 'PLSRegression_algorithm_hash': '9f2f76e479633c0bf18cf2912fed9eda', 'n_components': 2, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
@@ -1052,7 +1052,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, QPTUNA uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
+    "By default, QSARtuna uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
    ]
   },
   {
@@ -1189,11 +1189,11 @@
       "[I 2024-02-15 17:30:50,908] Trial 12 finished with value: 0.3125909835602004 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.2601024383222263, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:50,962] Trial 13 finished with value: 0.35938304159920104 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.704926958538193, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,047] Trial 14 finished with value: -0.139217147681443 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 5, 'n_estimators': 7, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:51,100] Trial 15 finished with value: -0.3520572381552265 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.003736146475899149, 'descriptor': '{\"name\": \"MACCS_keys\", \"parameters\": {}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,156] Trial 16 finished with value: 0.3097224153934907 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.3643850817675436, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1250,11 +1250,11 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:52,349] Trial 38 finished with value: 0.33582943996366277 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.03037397374709805, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:52,441] Trial 39 finished with value: -0.014200255758600178 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 12, 'n_estimators': 6, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1303,11 +1303,11 @@
       "[I 2024-02-15 17:30:54,404] Trial 76 finished with value: 0.8203032617778302 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.02814913529858031, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,453] Trial 77 finished with value: 0.8203033764469106 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.028018087885969566, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,506] Trial 78 finished with value: 0.8203229095425186 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.005685911509939887, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n"
      ]
     },
@@ -1316,11 +1316,11 @@
      "output_type": "stream",
      "text": [
       "[I 2024-02-15 17:30:54,617] Trial 79 finished with value: 0.8611747184538611 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.00427216024040911, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 79 with value: 0.8611747184538611.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:54,731] Trial 80 finished with value: 0.8613400144535142 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02833136367189578, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 80 with value: 0.8613400144535142.\n",
       "[I 2024-02-15 17:30:54,843] Trial 81 finished with value: 0.8869607357185316 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0008522399475568362, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 81 with value: 0.8869607357185316.\n",
@@ -1387,7 +1387,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Various algorithms are available in Qptuna:"
+    "Various algorithms are available in QSARtuna:"
    ]
   },
   {
@@ -1445,13 +1445,13 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in Qptuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
+    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in QSARtuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
     "\n",
     "In more detail; PRF treats labels as probability distribution functions [PDFs] (denoted as `∆y`), rather than deterministic quantities. In comparison, the traditional RF uses discrete variables for activity (binary y-labels, also referred to as `y`) from the discretised bioactivity scale defining active/inactive sets. \n",
     "\n",
-    "PTR integration was added to Qptuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
+    "PTR integration was added to QSARtuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
     "\n",
-    "Note that Qptuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
+    "Note that QSARtuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
     "\n",
     "[1] https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta\n",
     "\n",
@@ -1498,7 +1498,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Note that Qptuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
+    "Note that QSARtuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
     "\n",
     "Next we can run the PRF/PTR study:"
    ]
@@ -1632,7 +1632,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from Qptuna:"
+    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from QSARtuna:"
    ]
   },
   {
@@ -1648,7 +1648,7 @@
       "[I 2024-02-15 17:31:35,748] A new study created in memory with name: study_name_0\n",
       "[W 2024-02-15 17:31:35,749] Trial 0 failed with parameters: {} because of the following error: ValueError('PRFClassifier supplied but response column outside [0.0-1.0] acceptable range. Response max: 9.7, response min: 5.3 ').\n",
       "Traceback (most recent call last):\n",
-      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
+      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
       "    value_or_values = func(trial)\n",
       "  File \"/Users/kljk345/PycharmProjects/optuna_az/optunaz/objective.py\", line 124, in __call__\n",
       "    self._validate_algos()\n",
@@ -1717,7 +1717,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
+    "QSARtuna has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
     "\n",
     "`ChemProp` was first described in the paper Analyzing Learned Molecular Representations for Property Prediction: https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237\n",
     "\n",
@@ -1779,25 +1779,25 @@
       "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 59.407933 on epoch 1\n",
       "Model 0 best validation rmse = 102.010993 on epoch 4\n",
@@ -1912,23 +1912,23 @@
      "text": [
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 97.581963 on epoch 0\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -1937,7 +1937,7 @@
       "\tSeed 0 ==> test rmse = nan\n",
       "Overall test rmse = nan +/- nan\n",
       "Elapsed time = 0:00:04\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 67.110851 on epoch 4\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -2063,9 +2063,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `Qptuna`).\n",
+    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `QSARtuna`).\n",
     "\n",
-    "NB: Qptuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
+    "NB: QSARtuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
     "\n",
     "`A new study created in memory with name: study_name_0\n",
     "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}`.\n",
@@ -2084,7 +2084,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, `Qptuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
+    "By default, `QSARtuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
    ]
   },
   {
@@ -2135,7 +2135,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
+    "QSARtuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
     "\n",
     "NB: The principal way for users to expand and perform more advanced runs is to extend the available non-network hyperparameters, such as the `features_generator` option or e.g. to trial differnt side information weighting (if side information is available).\n",
     "\n",
@@ -2190,9 +2190,9 @@
     "\n",
     "#### A note on MPNN Hyperopt search space\n",
     "\n",
-    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `Qptuna`; Instead of using pre-defined search spaces as in the original package, `Qptuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
+    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `QSARtuna`; Instead of using pre-defined search spaces as in the original package, `QSARtuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
     "\n",
-    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [Qptuna documentation](https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
+    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [QSARtuna documentation](https://pages.scp.astrazeneca.net/mai/qsartuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
    ]
   },
   {
@@ -2208,7 +2208,7 @@
    "source": [
     "_“Even if you are only optimizing one loss as is the typical case, chances are there is an auxiliary task that will help you improve upon your main task”_ [Caruana, 1998]\n",
     "\n",
-    "`Qptuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
+    "`QSARtuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
     "\n",
     "Signals from relevant related tasks (aka \"auxiliary tasks\" or \"side information\") could come from the training signals of other molecular properties and by sharing representations between related tasks, we can enable a neural network to generalize better on our original task of intent. This approach is called Multi-Task Learning (MTL) See option `b.` in the figure below.\n",
     "\n",
@@ -2217,7 +2217,7 @@
     "_(above) Differences between optimizing one vs. more than one loss function.  a.) Single-task (ST): one model trained to predict one task one model optimised until performance no longer increases b.) Multi-task (MT/MTL): training one model to predict multiple tasks one model optimising more than one loss function at once enables representations to be shared between trained tasks training signals of related tasks shared between all tasks._\n",
     "\n",
     "\n",
-    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `Qptuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
+    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `QSARtuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
     "\n",
     "E.g: consider the DRD2 example input from earlier:"
    ]
@@ -2322,7 +2322,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within Qptuna, e.g:"
+    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within QSARtuna, e.g:"
    ]
   },
   {
@@ -2338,101 +2338,101 @@
       "[I 2024-02-15 17:31:47,393] A new study created in memory with name: study_name_0\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2440,101 +2440,101 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2542,99 +2542,99 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2642,68 +2642,68 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "  0%|          | 0/1 [00:00<?, ?it/s]/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "  0%|          | 0/1 [00:00<?, ?it/s]/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 0.555347 on epoch 8\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
       "Ensemble test rmse = nan\n",
@@ -2711,17 +2711,17 @@
       "\tSeed 0 ==> test rmse = nan\n",
       "Overall test rmse = nan +/- nan\n",
       "Elapsed time = 0:00:03\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2856,7 +2856,7 @@
      "output_type": "stream",
      "text": [
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
@@ -7146,7 +7146,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `Qptuna` will optimise `ChemProp` with the other shallow methods:"
+    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `QSARtuna` will optimise `ChemProp` with the other shallow methods:"
    ]
   },
   {
@@ -7186,7 +7186,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Combining ChemProp and traditional methods in this way means the potential search possible in `Qptuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
+    "Combining ChemProp and traditional methods in this way means the potential search possible in `QSARtuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
    ]
   },
   {
@@ -7201,9 +7201,9 @@
     "\n",
     "Pruning is an `Optuna` feature [originally designed](https://optuna.readthedocs.io/en/v2.0.0/tutorial/pruning.html) to automatically stop unpromising trials early in training.\n",
     "\n",
-    "_How/why is pruning implemented in Qptuna?_\n",
+    "_How/why is pruning implemented in QSARtuna?_\n",
     "\n",
-    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `Qptuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
+    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `QSARtuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
     "\n",
     "Now let us consider the following run:"
    ]
@@ -7292,7 +7292,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Consulting the `Qptuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
+    "Consulting the `QSARtuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
     "\n",
     "\"`Trial 13 pruned. Duplicate parameter set`\" is an example of pruning a duplicated trial parameter suggestion.\n",
     "\n",
@@ -7342,7 +7342,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` Qptuna models allow better calibration for the probabilities of a given model.\n",
+    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` QSARtuna models allow better calibration for the probabilities of a given model.\n",
     "\n",
     "First, we should understand that well calibrated classifiers are probabilistic classifiers for which the output of the predict_proba method can be directly interpreted as a confidence level. For instance, a well calibrated (binary) classifier should classify the samples such that among the samples to which it gave a predict_proba value close to 0.8, approximately 80% actually belong to the positive class.\n",
     "\n",
@@ -7735,7 +7735,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna offers three different ways to calculate uncertainty estimates. \n",
+    "QSARtuna offers three different ways to calculate uncertainty estimates. \n",
     "\n",
     "1. VennABERS calibration (a probability calibration covered in the section above).\n",
     "2. Ensemble uncertainty (ChemProp models trained with random initialisations).\n",
@@ -11827,7 +11827,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "For regression uncertainty, the MAPIE package is available within Qptuna for regression algorithms, and is selected like so:"
+    "For regression uncertainty, the MAPIE package is available within QSARtuna for regression algorithms, and is selected like so:"
    ]
   },
   {
@@ -12013,7 +12013,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Model explainability is incorporated into Qptuna using two different approaches, depending on the algorithm chosen:\n",
+    "Model explainability is incorporated into QSARtuna using two different approaches, depending on the algorithm chosen:\n",
     "1. **SHAP:** \n",
     "    Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the `KernelExplainer`)\n",
     "2. **ChemProp interpret:**\n",
@@ -12031,7 +12031,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `Qptuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
+    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `QSARtuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
     "\n",
     "In the following example, a `RIDGE` regressor is trained using the a comopsite descriptor based on the `ECFP`, `MACCS` keys and `PhysChem` descriptors:"
    ]
@@ -13296,14 +13296,14 @@
    "source": [
     "chemprop.predictor.chemprop_fingerprint(\n",
     "    df[config.data.input_column].head(5),\n",
-    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in Qptuna"
+    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in QSARtuna"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of Qptuna, as required. Alternatively the last layer of the FFN can be used as so:"
+    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of QSARtuna, as required. Alternatively the last layer of the FFN can be used as so:"
    ]
   },
   {
@@ -13588,7 +13588,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
+    "QSARtuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
    ]
   },
   {
@@ -13815,7 +13815,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In comparison, Qptuna does not normally transform the data:"
+    "In comparison, QSARtuna does not normally transform the data:"
    ]
   },
   {
@@ -14116,7 +14116,7 @@
    "source": [
     "NB: Please note that outputs have automatically been reversed transformed at inference, back onto the original XC50 scale, as shown by large values outside the log pXC50.\n",
     "\n",
-    "This is the default behaviour of Qptuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
+    "This is the default behaviour of QSARtuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
    ]
   },
   {
@@ -14143,7 +14143,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This will instruct Qptuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
+    "This will instruct QSARtuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
     "\n",
     "Log transformation can also be combined with the PTR transform. In this situation, all user inputs are expected to be on the untransformed scale. For example, if a user wishes to create a PTR model, trained on pXC50 data and a cut-off for pXC50 values of 5 (10um), the following config can be used:"
    ]
@@ -14444,7 +14444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Advanced options for Qptuna runs"
+    "## Advanced options for QSARtuna runs"
    ]
   },
   {
@@ -14458,7 +14458,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
+    "QSARtuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
    ]
   },
   {
@@ -16444,7 +16444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Further visualization of Qptuna runs"
+    "### Further visualization of QSARtuna runs"
    ]
   },
   {
diff --git a/docs/sphinx-builddir/html/_sources/notebooks/preprocess_data.ipynb.txt b/docs/sphinx-builddir/html/_sources/notebooks/preprocess_data.ipynb.txt
index 5d586e8..398f9d0 100644
--- a/docs/sphinx-builddir/html/_sources/notebooks/preprocess_data.ipynb.txt
+++ b/docs/sphinx-builddir/html/_sources/notebooks/preprocess_data.ipynb.txt
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Preprocessing data for Qptuna"
+    "# Preprocessing data for QSARtuna"
    ]
   },
   {
@@ -15,7 +15,7 @@
     "\n",
     "Probably the most important step in using the automated parameter optimization is the preprocessing of the data prior to training the model. Common considerations include how to deal with duplicates SMILES having different read-out values, if and how to split the data into a training and (holdout) test set, and how to prepare input files in a proper way (e.g. transform SDF files into a dataframe with SMILE string- and read-out-columns).\n",
     "\n",
-    "The Qptuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
+    "The QSARtuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
    ]
   },
   {
@@ -108,11 +108,11 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
+    "QSARtuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
     "\n",
     "SMILES input is a comma-separated values (CSV) file with a SMILES column and a read-out (response) column. Read-out (response) column can be either numeric values (for regression) or labels (for classification). Note, that labels can be in the form of integer/boolean values - as long as the optimization process is specified as `classification`, they will be translated into nominal data values. SDF files should have the response column provided within the SDF file.\n",
     "\n",
-    "Data provided in SDF format can (optionally - since Qptuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
+    "Data provided in SDF format can (optionally - since QSARtuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
    ]
   },
   {
@@ -433,9 +433,9 @@
     "* `KeepRandom(seed)`: keep a random observation for each duplicate. Note, that the order of observations is not preserved. Use the `seed` parameter to vary results or to reproduce them.\n",
     "* `KeepMin()` and `KeepMax()`: keep min or max value.\n",
     "* `KeepAvg()`: take the average for all duplicates.\n",
-    "* `KeepMedian()`: (default in Qptuna) take the median for all duplicates.\n",
+    "* `KeepMedian()`: (default in QSARtuna) take the median for all duplicates.\n",
     "\n",
-    "The default deduplication method in Qptuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
+    "The default deduplication method in QSARtuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
     "\n",
     "Each of the deduplication methods returns a unique version of the stored dataframe."
    ]
@@ -874,7 +874,7 @@
    "metadata": {},
    "source": [
     "## Transform of data inputs  <a class=\"anchor\" id=\"transformation\"></a>\n",
-    "Qptuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
+    "QSARtuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
    ]
   },
   {
@@ -890,7 +890,7 @@
     "\n",
     "Most algorithms assume numerical co-variates have a Gaussian (normally distributed) probability distribution. In reality, input data may or may not have a normal distribution. Some may have a Gaussian-like distribution (e.g. nearly Gaussian but with outliers or a skew) whilst other may exhibit totally different distribution (e.g. exponential scale). For this reason, superior performance for a wide range of machine learning algorithms is obtained by performing a transformation to user inputs and/or output variables to have a Gaussian or Gaussian-like distribution.\n",
     "\n",
-    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of Qptuna in the following example:"
+    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of QSARtuna in the following example:"
    ]
   },
   {
@@ -958,10 +958,10 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
+    "### QSARtuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
     "\n",
     "\n",
-    "Qptuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
+    "QSARtuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
    ]
   },
   {
@@ -1003,9 +1003,9 @@
     "    conversion=6\n",
     ")\n",
     "\n",
-    "comparison['Qptuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
+    "comparison['QSARtuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
     "\n",
-    "g = sns.jointplot(data=comparison, x=\"Qptuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
+    "g = sns.jointplot(data=comparison, x=\"QSARtuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
     "g.plot_marginals(sns.rugplot, color=\"crimson\", height=-.15, clip_on=False, alpha=.2)"
    ]
   },
@@ -1096,7 +1096,7 @@
     "\n",
     "NB: the log transformation is reversed at inference. I.e. only the model is trained with the transformed values, any predictions will be output to the original scale as provided in user input data.\n",
     "\n",
-    "Qptuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
+    "QSARtuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
    ]
   },
   {
@@ -1158,7 +1158,7 @@
     "\n",
     "PTR hence represents the activity in a framework in-between the classification and regression architecture, with philosophical differences from either approach. Compared to classification, this approach enables better representation of factors increasing/decreasing inactivity. Conversely, one can utilize all data (even delimited/operand/censored data far from a cut-off) at the same time as taking into account the granularity around the cut-off, compared to a conventional regression framework. Thereby, PTR combines characteristics from both classification and regression settings.\n",
     "\n",
-    "NB: Qptuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
+    "NB: QSARtuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
     "\n",
     "\n",
     "[1] https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12"
@@ -1168,9 +1168,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna implementation of the PTR\n",
+    "### QSARtuna implementation of the PTR\n",
     "\n",
-    "PTR is also easily applied within the Datareader class by specifying the PTR options to the Qptuna datareader. E.g:"
+    "PTR is also easily applied within the Datareader class by specifying the PTR options to the QSARtuna datareader. E.g:"
    ]
   },
   {
@@ -1392,7 +1392,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In this section, we next also look at how the PTR within the Qptuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
+    "In this section, we next also look at how the PTR within the QSARtuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
     "\n",
     "First we start with imports and define the PTR function using `stats.norm.cdf` from scipy"
    ]
@@ -1637,9 +1637,9 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n"
      ]
     },
diff --git a/docs/sphinx-builddir/html/algorithms.html b/docs/sphinx-builddir/html/algorithms.html
index a8d6fef..7289f8a 100644
--- a/docs/sphinx-builddir/html/algorithms.html
+++ b/docs/sphinx-builddir/html/algorithms.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Available algorithms &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Available algorithms &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -22,7 +22,7 @@
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
     <link rel="next" title="Available descriptors" href="descriptors.html" />
-    <link rel="prev" title="QPTUNA CLI Tutorial" href="notebooks/QPTUNA_Tutorial.html" /> 
+    <link rel="prev" title="QSARtuna CLI Tutorial" href="notebooks/QSARtuna_Tutorial.html" />
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -34,7 +34,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -47,8 +47,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul class="current">
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1 current"><a class="current reference internal" href="#">List of available ML algorithms</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="#adaboostclassifier">AdaBoostClassifier</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#lasso">Lasso</a></li>
@@ -79,7 +79,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -844,7 +844,7 @@ <h2>Mapie<a class="headerlink" href="#mapie" title="Permalink to this heading">
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="notebooks/QPTUNA_Tutorial.html" class="btn btn-neutral float-left" title="QPTUNA CLI Tutorial" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="notebooks/QSARtuna_Tutorial.html" class="btn btn-neutral float-left" title="QSARtuna CLI Tutorial" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
         <a href="descriptors.html" class="btn btn-neutral float-right" title="Available descriptors" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
diff --git a/docs/sphinx-builddir/html/descriptors.html b/docs/sphinx-builddir/html/descriptors.html
index daa6a27..1f8263c 100644
--- a/docs/sphinx-builddir/html/descriptors.html
+++ b/docs/sphinx-builddir/html/descriptors.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Available descriptors &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Available descriptors &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -34,7 +34,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -47,8 +47,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul class="current">
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1 current"><a class="current reference internal" href="#">List of available molecular descriptors</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="#avalon">Avalon</a></li>
@@ -75,7 +75,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/genindex.html b/docs/sphinx-builddir/html/genindex.html
index 30379b1..efcf8e1 100644
--- a/docs/sphinx-builddir/html/genindex.html
+++ b/docs/sphinx-builddir/html/genindex.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Index &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Index &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -31,7 +31,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -44,8 +44,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -57,7 +57,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -364,7 +364,7 @@ <h2 id="A">A</h2>
       <li><a href="optunaz.html#optunaz.datareader.Dataset.aux_transform">aux_transform (optunaz.datareader.Dataset attribute)</a>
 
       <ul>
-        <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.aux_transform">(optunaz.model_writer.QptunaModel attribute)</a>
+        <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.aux_transform">(optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       </ul></li>
       <li><a href="optunaz.config.html#optunaz.config.buildconfig.ChemPropClassifier.ChemPropClassifierParameters.aux_weight_pc">aux_weight_pc (optunaz.config.buildconfig.ChemPropClassifier.ChemPropClassifierParameters attribute)</a>
@@ -782,7 +782,7 @@ <h2 id="D">D</h2>
 </li>
         <li><a href="optunaz.html#optunaz.descriptors.ScaledDescriptor.ScaledDescriptorParameters.descriptor">(optunaz.descriptors.ScaledDescriptor.ScaledDescriptorParameters attribute)</a>
 </li>
-        <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.descriptor">(optunaz.model_writer.QptunaModel attribute)</a>
+        <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.descriptor">(optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       </ul></li>
       <li><a href="optunaz.utils.enums.html#optunaz.utils.enums.TrialParams.DESCRIPTOR">DESCRIPTOR (optunaz.utils.enums.TrialParams attribute)</a>
@@ -1648,7 +1648,7 @@ <h2 id="M">M</h2>
       <li><a href="optunaz.config.html#optunaz.config.buildconfig.BuildConfig.metadata">metadata (optunaz.config.buildconfig.BuildConfig attribute)</a>
 
       <ul>
-        <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.metadata">(optunaz.model_writer.QptunaModel attribute)</a>
+        <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.metadata">(optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       </ul></li>
       <li><a href="optunaz.utils.enums.html#optunaz.utils.enums.building_configuration_enum.BuildingConfigurationEnum.METADATA">METADATA (optunaz.utils.enums.building_configuration_enum.BuildingConfigurationEnum attribute)</a>
@@ -1686,7 +1686,7 @@ <h2 id="M">M</h2>
 </li>
         <li><a href="optunaz.config.html#optunaz.config.optconfig.OptimizationConfig.Settings.mode">(optunaz.config.optconfig.OptimizationConfig.Settings attribute)</a>
 </li>
-        <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.mode">(optunaz.model_writer.QptunaModel attribute)</a>
+        <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.mode">(optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -2546,7 +2546,7 @@ <h2 id="P">P</h2>
         <li><a href="optunaz.html#optunaz.model_writer.Predictor.predict">(optunaz.model_writer.Predictor method)</a>
 </li>
       </ul></li>
-      <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.predict_from_smiles">predict_from_smiles() (optunaz.model_writer.QptunaModel method)</a>
+      <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.predict_from_smiles">predict_from_smiles() (optunaz.model_writer.QSARtunaModel method)</a>
 </li>
       <li><a href="optunaz.html#optunaz.model_writer.predict_from_smiles_and_descriptor">predict_from_smiles_and_descriptor() (in module optunaz.model_writer)</a>
 </li>
@@ -2562,7 +2562,7 @@ <h2 id="P">P</h2>
 </li>
       <li><a href="optunaz.html#optunaz.model_writer.Predictor">Predictor (class in optunaz.model_writer)</a>
 </li>
-      <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.predictor">predictor (optunaz.model_writer.QptunaModel attribute)</a>
+      <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.predictor">predictor (optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       <li><a href="optunaz.config.html#optunaz.config.optconfig.ChemPropActivation.PRELU">PRELU (optunaz.config.optconfig.ChemPropActivation attribute)</a>
 </li>
@@ -2642,7 +2642,7 @@ <h2 id="Q">Q</h2>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="optunaz.html#optunaz.model_writer.QptunaModel">QptunaModel (class in optunaz.model_writer)</a>
+      <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel">QSARtunaModel (class in optunaz.model_writer)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -3076,7 +3076,7 @@ <h2 id="T">T</h2>
 </li>
       <li><a href="optunaz.html#optunaz.datareader.Dataset.training_dataset_file">training_dataset_file (optunaz.datareader.Dataset attribute)</a>
 </li>
-      <li><a href="optunaz.html#optunaz.model_writer.QptunaModel.transform">transform (optunaz.model_writer.QptunaModel attribute)</a>
+      <li><a href="optunaz.html#optunaz.model_writer.QSARtunaModel.transform">transform (optunaz.model_writer.QSARtunaModel attribute)</a>
 </li>
       <li><a href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.AuxTransformer.transform">transform() (optunaz.utils.preprocessing.transform.AuxTransformer method)</a>
 
diff --git a/docs/sphinx-builddir/html/index.html b/docs/sphinx-builddir/html/index.html
index 19a679f..278f5df 100644
--- a/docs/sphinx-builddir/html/index.html
+++ b/docs/sphinx-builddir/html/index.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Welcome to QPTUNA Documentation! &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Welcome to QSARtuna Documentation! &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -21,7 +21,7 @@
     <script src="_static/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
-    <link rel="next" title="QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" href="README.html" /> 
+    <link rel="next" title="QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" href="README.html" />
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -33,7 +33,7 @@
           
           
           <a href="#" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -46,8 +46,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -59,7 +59,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="#">QPTUNA</a>
+          <a href="#">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -67,7 +67,7 @@
           <div role="navigation" aria-label="Page navigation">
   <ul class="wy-breadcrumbs">
       <li><a href="#" class="icon icon-home" aria-label="Home"></a></li>
-      <li class="breadcrumb-item active">Welcome to QPTUNA Documentation!</li>
+      <li class="breadcrumb-item active">Welcome to QSARtuna Documentation!</li>
       <li class="wy-breadcrumbs-aside">
             <a href="_sources/index.rst.txt" rel="nofollow"> View page source</a>
       </li>
@@ -101,9 +101,9 @@
     text-align: unset;
 }
 </style>
-<section id="welcome-to-qptuna-documentation">
-<h1>Welcome to QPTUNA Documentation!<a class="headerlink" href="#welcome-to-qptuna-documentation" title="Permalink to this heading"></a></h1>
-<p>Welcome to QPTUNA: QSAR using Optimization for Hyperparameter Tuning.</p>
+<section id="welcome-to-qsartuna-documentation">
+<h1>Welcome to QSARtuna Documentation!<a class="headerlink" href="#welcome-to-qsartuna-documentation" title="Permalink to this heading"></a></h1>
+<p>Welcome to QSARtuna: QSAR using Optimization for Hyperparameter Tuning.</p>
 <p>Build QSAR models with hyperparameters optimized by <a class="reference external" href="https://optuna.org/">Optuna</a>.</p>
 <div class="toctree-wrapper compound">
 <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
@@ -114,7 +114,7 @@ <h1>Welcome to QPTUNA Documentation!<a class="headerlink" href="#welcome-to-qptu
 <li class="toctree-l2"><a class="reference internal" href="README.html#run-from-python-jupyter-notebook">Run from Python/Jupyter Notebook</a></li>
 </ul>
 </li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a><ul>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="notebooks/preprocess_data.html#Introduction">Introduction</a></li>
 <li class="toctree-l2"><a class="reference internal" href="notebooks/preprocess_data.html#Translate-from-SDF-to-CSV-(if-needed)">Translate from SDF to CSV (if needed)</a></li>
 <li class="toctree-l2"><a class="reference internal" href="notebooks/preprocess_data.html#Deal-with-duplicates-(Deduplication)">Deal with duplicates (Deduplication)</a></li>
@@ -124,21 +124,21 @@ <h1>Welcome to QPTUNA Documentation!<a class="headerlink" href="#welcome-to-qptu
 <li class="toctree-l2"><a class="reference internal" href="notebooks/preprocess_data.html#Probabilistic-Threshold-Representation-(PTR)-and-experimental-error">Probabilistic Threshold Representation (PTR) and experimental error</a></li>
 </ul>
 </li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#This-tutorial">This tutorial</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Background">Background</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Preparation">Preparation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Preprocessing:-splitting-data-into-train-and-test-sets,-and-removing-duplicates">Preprocessing: splitting data into train and test sets, and removing duplicates</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Choosing-scoring-function">Choosing scoring function</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Advanced-functoinaility:-algorithms-&amp;-runs">Advanced functoinaility: algorithms &amp; runs</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Probabilistic-Random-Forest-(PRF)">Probabilistic Random Forest (PRF)</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#ChemProp">ChemProp</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Probability-calibration-(classification)">Probability calibration (classification)</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Uncertainty-estimation">Uncertainty estimation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Explainability">Explainability</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#ChemProp-fingerprints-(encode-latent-representation-as-descriptors)">ChemProp fingerprints (encode latent representation as descriptors)</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Log-transformation">Log transformation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html#Advanced-options-for-Qptuna-runs">Advanced options for Qptuna runs</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#This-tutorial">This tutorial</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Background">Background</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Preparation">Preparation</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Preprocessing:-splitting-data-into-train-and-test-sets,-and-removing-duplicates">Preprocessing: splitting data into train and test sets, and removing duplicates</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Choosing-scoring-function">Choosing scoring function</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Advanced-functoinaility:-algorithms-&amp;-runs">Advanced functoinaility: algorithms &amp; runs</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Probabilistic-Random-Forest-(PRF)">Probabilistic Random Forest (PRF)</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#ChemProp">ChemProp</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Probability-calibration-(classification)">Probability calibration (classification)</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Uncertainty-estimation">Uncertainty estimation</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Explainability">Explainability</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#ChemProp-fingerprints-(encode-latent-representation-as-descriptors)">ChemProp fingerprints (encode latent representation as descriptors)</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Log-transformation">Log transformation</a></li>
+<li class="toctree-l2"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html#Advanced-options-for-QSARtuna-runs">Advanced options for QSARtuna runs</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a><ul>
@@ -194,7 +194,7 @@ <h2>Development<a class="headerlink" href="#development" title="Permalink to thi
 <li><p><a class="reference external" href="_static/pytest/coverage/index.html">Test coverage</a></p></li>
 <li><p><a class="reference external" href="https://github.com/AZU-RDIT/optuna_az/">Source code (GitHub)</a></p></li>
 <li><p><a class="reference external" href="https://jira.rd.astrazeneca.net/browse/OPTUNA/">Issues (Jira)</a></p></li>
-<li><p><a class="reference external" href="https://github.com/MolecularAI/Qptuna/">Public release (3.0.0)</a></p></li>
+<li><p><a class="reference external" href="https://github.com/MolecularAI/QSARtuna/">Public release (3.0.0)</a></p></li>
 </ul>
 </section>
 </section>
@@ -203,7 +203,7 @@ <h2>Development<a class="headerlink" href="#development" title="Permalink to thi
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="README.html" class="btn btn-neutral float-right" title="QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="README.html" class="btn btn-neutral float-right" title="QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/docs/sphinx-builddir/html/modules.html b/docs/sphinx-builddir/html/modules.html
index 8586248..dcdbd81 100644
--- a/docs/sphinx-builddir/html/modules.html
+++ b/docs/sphinx-builddir/html/modules.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -32,7 +32,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -45,8 +45,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -58,7 +58,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.html b/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.html
index 8cae60b..a97632b 100644
--- a/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.html
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   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>QPTUNA CLI Tutorial &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>QSARtuna CLI Tutorial &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
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@@ -22,7 +22,7 @@
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
     <link rel="next" title="Available algorithms" href="../algorithms.html" />
-    <link rel="prev" title="Preprocessing data for Qptuna" href="preprocess_data.html" /> 
+    <link rel="prev" title="Preprocessing data for QSARtuna" href="preprocess_data.html" />
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@@ -34,7 +34,7 @@
           
           
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-            QPTUNA
+            QSARtuna
           </a>
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@@ -47,8 +47,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul class="current">
 <li class="toctree-l1"><a class="reference internal" href="../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1 current"><a class="current reference internal" href="#">Jupyter Notebook: Qptuna CLI Tutorial</a><ul>
+<li class="toctree-l1"><a class="reference internal" href="preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="#">Jupyter Notebook: QSARtuna CLI Tutorial</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="#This-tutorial">This tutorial</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#Background">Background</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#The-three-step-process">The three-step process</a></li>
@@ -101,9 +101,9 @@
 </li>
 <li class="toctree-l2"><a class="reference internal" href="#ChemProp-fingerprints-(encode-latent-representation-as-descriptors)">ChemProp fingerprints (encode latent representation as descriptors)</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#Log-transformation">Log transformation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#Advanced-options-for-Qptuna-runs">Advanced options for Qptuna runs</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#Advanced-options-for-QSARtuna-runs">Advanced options for QSARtuna runs</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#Multi-objective-prioritization-of-performance-and-standard-deviation">Multi-objective prioritization of performance and standard deviation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#Further-visualization-of-Qptuna-runs">Further visualization of Qptuna runs</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#Further-visualization-of-QSARtuna-runs">Further visualization of QSARtuna runs</a></li>
 </ul>
 </li>
 </ul>
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-          <a href="../index.html">QPTUNA</a>
+          <a href="../index.html">QSARtuna</a>
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-      <li class="breadcrumb-item active">QPTUNA CLI Tutorial</li>
+      <li class="breadcrumb-item active">QSARtuna CLI Tutorial</li>
       <li class="wy-breadcrumbs-aside">
-            <a href="../_sources/notebooks/QPTUNA_Tutorial.ipynb.txt" rel="nofollow"> View page source</a>
+            <a href="../_sources/notebooks/QSARtuna_Tutorial.ipynb.txt" rel="nofollow"> View page source</a>
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-<section id="QPTUNA-CLI-Tutorial">
-<h1>QPTUNA CLI Tutorial<a class="headerlink" href="#QPTUNA-CLI-Tutorial" title="Permalink to this heading"></a></h1>
+<section id="QSARtuna-CLI-Tutorial">
+<h1>QSARtuna CLI Tutorial<a class="headerlink" href="#QSARtuna-CLI-Tutorial" title="Permalink to this heading"></a></h1>
 <section id="This-tutorial">
 <h2>This tutorial<a class="headerlink" href="#This-tutorial" title="Permalink to this heading"></a></h2>
-<p>This tutorial is intended to provide a new user with the necessary background to start using Qptuna through a command line interface (CLI).</p>
-<p>A separate tutorial is available describing the use of the Qptuna GUI.</p>
+<p>This tutorial is intended to provide a new user with the necessary background to start using QSARtuna through a command line interface (CLI).</p>
+<p>A separate tutorial is available describing the use of the QSARtuna GUI.</p>
 </section>
 <section id="Background">
 <h2>Background<a class="headerlink" href="#Background" title="Permalink to this heading"></a></h2>
-<p>QPTUNA is a python package to automate the model building process for <em>REINVENT</em>. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a <em>Random Forest</em> or the C parameter in SVRs, controlling the influence of every support vector).</p>
-<p>For both regression and classification tasks, QPTUNA allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and The following examples should give you an idea how.</p>
+<p>QSARtuna is a python package to automate the model building process for <em>REINVENT</em>. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a <em>Random Forest</em> or the C parameter in SVRs, controlling the influence of every support vector).</p>
+<p>For both regression and classification tasks, QSARtuna allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and The following examples should give you an idea how.</p>
 <section id="The-three-step-process">
 <h3>The three-step process<a class="headerlink" href="#The-three-step-process" title="Permalink to this heading"></a></h3>
-<p>Qptuna is structured around three steps: 1. <strong>Hyperparameter Optimization:</strong> Train many models with different parameters using Optuna. Only the training dataset is used here. Training is usually done with cross-validation. 2. <strong>Build (Training):</strong> Pick the best model from Optimization, re-train it without cross-validation, and optionally evaluate its performance on the test dataset. 3. <strong>Prod-build (or build merged):</strong> Re-train the best-performing model on the merged training and test datasets.
+<p>QSARtuna is structured around three steps: 1. <strong>Hyperparameter Optimization:</strong> Train many models with different parameters using Optuna. Only the training dataset is used here. Training is usually done with cross-validation. 2. <strong>Build (Training):</strong> Pick the best model from Optimization, re-train it without cross-validation, and optionally evaluate its performance on the test dataset. 3. <strong>Prod-build (or build merged):</strong> Re-train the best-performing model on the merged training and test datasets.
 This step has a drawback that there is no data left to evaluate the resulting model, but it has a big benefit that this final model is trained on the all available data.</p>
 </section>
 </section>
 <section id="Preparation">
 <h2>Preparation<a class="headerlink" href="#Preparation" title="Permalink to this heading"></a></h2>
-<p>To use QPTUNA from Jupyter Notebook, install it with:</p>
-<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz
+<p>To use QSARtuna from Jupyter Notebook, install it with:</p>
+<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz
 </pre></div>
 </div>
 <section id="Regression-example">
 <h3>Regression example<a class="headerlink" href="#Regression-example" title="Permalink to this heading"></a></h3>
 <p>This is a toy example of training a model that will predict molecular weight for a subset of DRD2 molecules. This example was chosen so that the whole run would take less than a minute.</p>
 <p>Training dataset is a CSV file. It has SMILES strings in a column named “canonical”. It has the value that we will try to predict in column “molwt”.</p>
-<p>This example has train and test (holdout) dataset ready. If you have single dataset and would like QPTUNA to split it into train and test (holdout) datasets, see the next section.</p>
+<p>This example has train and test (holdout) dataset ready. If you have single dataset and would like QSARtuna to split it into train and test (holdout) datasets, see the next section.</p>
 <p>Here are a few lines from the input file:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[1]:
@@ -473,7 +473,7 @@ <h3>Regression example<a class="headerlink" href="#Regression-example" title="Pe
 </section>
 <section id="Create-configuration">
 <h3>Create configuration<a class="headerlink" href="#Create-configuration" title="Permalink to this heading"></a></h3>
-<p>QPTUNA configuration can be read from a JSON file or created in Python. Here we create it in Python.</p>
+<p>QSARtuna configuration can be read from a JSON file or created in Python. Here we create it in Python.</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[2]:
 </pre></div>
@@ -514,7 +514,7 @@ <h3>Create configuration<a class="headerlink" href="#Create-configuration" title
 </div>
 <div class="output_area stderr docutils container">
 <div class="highlight"><pre>
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html
   from .autonotebook import tqdm as notebook_tqdm
 </pre></div></div>
 </div>
@@ -693,17 +693,17 @@ <h3>Run optimization<a class="headerlink" href="#Run-optimization" title="Permal
 </div>
 <div class="output_area stderr docutils container">
 <div class="highlight"><pre>
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01
   model = cd_fast.enet_coordinate_descent(
 [I 2024-02-15 17:30:38,452] Trial 54 finished with value: -437.4551843552628 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.0988827083418571, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 11 with value: -359.5346503101038.
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01
   model = cd_fast.enet_coordinate_descent(
 [I 2024-02-15 17:30:38,513] Trial 55 finished with value: -437.7905045218911 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.10275551704677868, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 11 with value: -359.5346503101038.
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01
   model = cd_fast.enet_coordinate_descent(
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01
   model = cd_fast.enet_coordinate_descent(
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01
   model = cd_fast.enet_coordinate_descent(
 [I 2024-02-15 17:30:38,588] Trial 56 finished with value: -460.9949341873208 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.02258838612145872, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 11 with value: -359.5346503101038.
 [I 2024-02-15 17:30:38,673] Trial 57 finished with value: -437.2063895411025 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.001303005653721337, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 11 with value: -359.5346503101038.
@@ -792,7 +792,7 @@ <h3>Visualize optimization progress<a class="headerlink" href="#Visualize-optimi
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_21_0.png" src="../_images/notebooks_QPTUNA_Tutorial_21_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_21_0.png" src="../_images/notebooks_QSARtuna_Tutorial_21_0.png" />
 </div>
 </div>
 <p>Sometimes it might be interesting to look at individual CV scores instead of aggregated score (mean CV score by default). Here we can plot all 3 cross validation scores (neg_mean_squared_error) for each trial (folds highlighted using different colors).</p>
@@ -818,7 +818,7 @@ <h3>Visualize optimization progress<a class="headerlink" href="#Visualize-optimi
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_23_0.png" src="../_images/notebooks_QPTUNA_Tutorial_23_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_23_0.png" src="../_images/notebooks_QSARtuna_Tutorial_23_0.png" />
 </div>
 </div>
 </section>
@@ -970,7 +970,7 @@ <h3>Pick the best trial and build a model for it<a class="headerlink" href="#Pic
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_35_0.png" src="../_images/notebooks_QPTUNA_Tutorial_35_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_35_0.png" src="../_images/notebooks_QSARtuna_Tutorial_35_0.png" />
 </div>
 </div>
 <p>We can also calculate custom metrics for the best model:</p>
@@ -1022,14 +1022,14 @@ <h3>Build merged model<a class="headerlink" href="#Build-merged-model" title="Pe
 <h2>Preprocessing: splitting data into train and test sets, and removing duplicates<a class="headerlink" href="#Preprocessing:-splitting-data-into-train-and-test-sets,-and-removing-duplicates" title="Permalink to this heading"></a></h2>
 <section id="Splitting-into-train-and-test-dataset">
 <h3>Splitting into train and test dataset<a class="headerlink" href="#Splitting-into-train-and-test-dataset" title="Permalink to this heading"></a></h3>
-<p>QPTUNA can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QPTUNA supports three splitting strategies: random, temporal and stratified.</p>
+<p>QSARtuna can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QSARtuna supports three splitting strategies: random, temporal and stratified.</p>
 <p>Random strategy splits data randomly, taking a specified fraction of observations to be test dataset.</p>
 <p>Temporal strategy takes the first observations as training dataset, and the last specified fraction of observations as test dataset. The input dataset must be already sorted, from oldest in the beginning to newest and the end. This sorting can be done in any external tool (e.g. Excel).</p>
 <p>Stratified strategy splits data into bins first, and then takes a fraction from each bin to be the test dataset. This ensures that the distributions in the train and test data are similar. This is a better strategy if dataset is unballanced.</p>
 </section>
 <section id="Removing-duplicates">
 <h3>Removing duplicates<a class="headerlink" href="#Removing-duplicates" title="Permalink to this heading"></a></h3>
-<p>All the algorithms QPTUNA supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QPTUNA provides several strategies to remove duplicates: * keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended) * keep average -
+<p>All the algorithms QSARtuna supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QSARtuna provides several strategies to remove duplicates: * keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended) * keep average -
 use all experimental data acorss all replicates (less robust to outliers vs. median) * keep first / keep last - when the first or the last measurement is the trusted one * keep max / keep min - when we want to keep the most extreme value out of many * keep random - when we are agnostic to which replicate kept</p>
 </section>
 <section id="Configuration-example">
@@ -1088,15 +1088,15 @@ <h3>Configuration example<a class="headerlink" href="#Configuration-example" tit
 <div class="highlight"><pre>
 [I 2024-02-15 17:30:42,956] A new study created in memory with name: my_study_stratified_split
 [I 2024-02-15 17:30:42,992] A new study created in memory with name: study_name_0
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
   return self._cached_call(args, kwargs)[0]
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
   return self._cached_call(args, kwargs)[0]
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
   return self._cached_call(args, kwargs)[0]
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
   return self._cached_call(args, kwargs)[0]
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and &#39;calculate_from_smi&#39; (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)
   return self._cached_call(args, kwargs)[0]
 [I 2024-02-15 17:30:43,100] Trial 0 finished with value: -1916.9080190588304 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.6455264533858698, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;nBits&#34;: 2048, &#34;returnRdkit&#34;: false}}&#39;}. Best is trial 0 with value: -1916.9080190588304.
 [I 2024-02-15 17:30:43,165] Trial 1 finished with value: -2756.046839500092 and parameters: {&#39;algorithm_name&#39;: &#39;PLSRegression&#39;, &#39;PLSRegression_algorithm_hash&#39;: &#39;9f2f76e479633c0bf18cf2912fed9eda&#39;, &#39;n_components&#39;: 2, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 0 with value: -1916.9080190588304.
@@ -1249,7 +1249,7 @@ <h3>Configuration example<a class="headerlink" href="#Configuration-example" tit
 </section>
 <section id="Choosing-scoring-function">
 <h2>Choosing scoring function<a class="headerlink" href="#Choosing-scoring-function" title="Permalink to this heading"></a></h2>
-<p>By default, QPTUNA uses <code class="docutils literal notranslate"><span class="pre">neg_mean_squared_error</span></code> for regression and <code class="docutils literal notranslate"><span class="pre">roc_auc</span></code> for classification. It is possible to change to other scoring functions that supported by scikit-learn (<a class="reference external" href="https://scikit-learn.org/stable/modules/model_evaluation.html">https://scikit-learn.org/stable/modules/model_evaluation.html</a>) amongst others:</p>
+<p>By default, QSARtuna uses <code class="docutils literal notranslate"><span class="pre">neg_mean_squared_error</span></code> for regression and <code class="docutils literal notranslate"><span class="pre">roc_auc</span></code> for classification. It is possible to change to other scoring functions that supported by scikit-learn (<a class="reference external" href="https://scikit-learn.org/stable/modules/model_evaluation.html">https://scikit-learn.org/stable/modules/model_evaluation.html</a>) amongst others:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[19]:
 </pre></div>
@@ -1378,11 +1378,11 @@ <h2>Choosing scoring function<a class="headerlink" href="#Choosing-scoring-funct
 [I 2024-02-15 17:30:50,908] Trial 12 finished with value: 0.3125909835602004 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 1.2601024383222263, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;nBits&#34;: 2048, &#34;returnRdkit&#34;: false}}&#39;}. Best is trial 9 with value: 0.8415543537460097.
 [I 2024-02-15 17:30:50,962] Trial 13 finished with value: 0.35938304159920104 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.704926958538193, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;nBits&#34;: 2048, &#34;returnRdkit&#34;: false}}&#39;}. Best is trial 9 with value: 0.8415543537460097.
 [I 2024-02-15 17:30:51,047] Trial 14 finished with value: -0.139217147681443 and parameters: {&#39;algorithm_name&#39;: &#39;RandomForestRegressor&#39;, &#39;RandomForestRegressor_algorithm_hash&#39;: &#39;f1ac01e1bba332215ccbd0c29c9ac3c3&#39;, &#39;max_depth&#39;: 5, &#39;n_estimators&#39;: 7, &#39;max_features&#39;: &lt;RandomForestMaxFeatures.AUTO: &#39;auto&#39;&gt;, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;nBits&#34;: 2048, &#34;returnRdkit&#34;: false}}&#39;}. Best is trial 9 with value: 0.8415543537460097.
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01
   model = cd_fast.enet_coordinate_descent(
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01
   model = cd_fast.enet_coordinate_descent(
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01
   model = cd_fast.enet_coordinate_descent(
 [I 2024-02-15 17:30:51,100] Trial 15 finished with value: -0.3520572381552265 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 0.003736146475899149, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;MACCS_keys&#34;, &#34;parameters&#34;: {}}&#39;}. Best is trial 9 with value: 0.8415543537460097.
 [I 2024-02-15 17:30:51,156] Trial 16 finished with value: 0.3097224153934907 and parameters: {&#39;algorithm_name&#39;: &#39;Lasso&#39;, &#39;Lasso_algorithm_hash&#39;: &#39;5457f609662e44f04dcc9423066d2f58&#39;, &#39;alpha&#39;: 1.3643850817675436, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;nBits&#34;: 2048, &#34;returnRdkit&#34;: false}}&#39;}. Best is trial 9 with value: 0.8415543537460097.
@@ -1560,13 +1560,13 @@ <h2>Choosing scoring function<a class="headerlink" href="#Choosing-scoring-funct
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_56_0.png" src="../_images/notebooks_QPTUNA_Tutorial_56_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_56_0.png" src="../_images/notebooks_QSARtuna_Tutorial_56_0.png" />
 </div>
 </div>
 </section>
 <section id="Advanced-functoinaility:-algorithms-&amp;-runs">
 <h2>Advanced functoinaility: algorithms &amp; runs<a class="headerlink" href="#Advanced-functoinaility:-algorithms-&-runs" title="Permalink to this heading"></a></h2>
-<p>Various algorithms are available in Qptuna:</p>
+<p>Various algorithms are available in QSARtuna:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[23]:
 </pre></div>
@@ -1605,10 +1605,10 @@ <h2>Advanced functoinaility: algorithms &amp; runs<a class="headerlink" href="#A
 </section>
 <section id="Probabilistic-Random-Forest-(PRF)">
 <h2>Probabilistic Random Forest (PRF)<a class="headerlink" href="#Probabilistic-Random-Forest-(PRF)" title="Permalink to this heading"></a></h2>
-<p>PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in Qptuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.</p>
+<p>PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in QSARtuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.</p>
 <p>In more detail; PRF treats labels as probability distribution functions [PDFs] (denoted as <code class="docutils literal notranslate"><span class="pre">∆y</span></code>), rather than deterministic quantities. In comparison, the traditional RF uses discrete variables for activity (binary y-labels, also referred to as <code class="docutils literal notranslate"><span class="pre">y</span></code>) from the discretised bioactivity scale defining active/inactive sets.</p>
-<p>PTR integration was added to Qptuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.</p>
-<p>Note that Qptuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on <code class="docutils literal notranslate"><span class="pre">∆y</span></code></p>
+<p>PTR integration was added to QSARtuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.</p>
+<p>Note that QSARtuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on <code class="docutils literal notranslate"><span class="pre">∆y</span></code></p>
 <p>[1] <a class="reference external" href="https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta">https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta</a></p>
 <p>The following code imports the PRFClassifier and sets up a config to use the PRF with PTR:</p>
 <div class="nbinput nblast docutils container">
@@ -1646,7 +1646,7 @@ <h2>Probabilistic Random Forest (PRF)<a class="headerlink" href="#Probabilistic-
 </pre></div>
 </div>
 </div>
-<p>Note that Qptuna is run in regression mode (<code class="docutils literal notranslate"><span class="pre">ModelMode.REGRESSION</span></code>), as outputs from the algorithm are always continuous values.</p>
+<p>Note that QSARtuna is run in regression mode (<code class="docutils literal notranslate"><span class="pre">ModelMode.REGRESSION</span></code>), as outputs from the algorithm are always continuous values.</p>
 <p>Next we can run the PRF/PTR study:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[25]:
@@ -1692,7 +1692,7 @@ <h2>Probabilistic Random Forest (PRF)<a class="headerlink" href="#Probabilistic-
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_67_0.png" src="../_images/notebooks_QPTUNA_Tutorial_67_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_67_0.png" src="../_images/notebooks_QSARtuna_Tutorial_67_0.png" />
 </div>
 </div>
 <p>Build the best PRF model:</p>
@@ -1731,12 +1731,12 @@ <h2>Probabilistic Random Forest (PRF)<a class="headerlink" href="#Probabilistic-
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_71_0.png" src="../_images/notebooks_QPTUNA_Tutorial_71_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_71_0.png" src="../_images/notebooks_QSARtuna_Tutorial_71_0.png" />
 </div>
 </div>
 <section id="Interlude:-Cautionary-advice-for-PRF-∆y-(response-column)-validity">
 <h3>Interlude: Cautionary advice for PRF ∆y (response column) validity<a class="headerlink" href="#Interlude:-Cautionary-advice-for-PRF-∆y-(response-column)-validity" title="Permalink to this heading"></a></h3>
-<p>N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for <code class="docutils literal notranslate"><span class="pre">∆y</span></code>. Doing so will result in the following error from Qptuna:</p>
+<p>N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for <code class="docutils literal notranslate"><span class="pre">∆y</span></code>. Doing so will result in the following error from QSARtuna:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[29]:
 </pre></div>
@@ -1803,7 +1803,7 @@ <h3>Interlude: Cautionary advice for PRF ∆y (response column) validity<a class
 </section>
 <section id="ChemProp">
 <h2>ChemProp<a class="headerlink" href="#ChemProp" title="Permalink to this heading"></a></h2>
-<p>QPTUNA has the functionaility to train <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.</p>
+<p>QSARtuna has the functionaility to train <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.</p>
 <p><code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> was first described in the paper Analyzing Learned Molecular Representations for Property Prediction: <a class="reference external" href="https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237">https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237</a></p>
 <p>More information is available in their slides: <a class="reference external" href="https://docs.google.com/presentation/d/14pbd9LTXzfPSJHyXYkfLxnK8Q80LhVnjImg8a3WqCRM/edit">https://docs.google.com/presentation/d/14pbd9LTXzfPSJHyXYkfLxnK8Q80LhVnjImg8a3WqCRM/edit</a></p>
 <p>The <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> package expects SMILES as molecule inputs, since it calcaultes a molecule graph directly from these and so expects SMILES as descriptors. The <code class="docutils literal notranslate"><span class="pre">SmilesFromFile</span></code> and <code class="docutils literal notranslate"><span class="pre">SmilesAndSideInfoFromFile</span></code> descriptors (more about this later) are available for this purpose and are <em>only</em> supported by the <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> algorithms:</p>
@@ -2141,14 +2141,14 @@ <h3>Simple ChemProp example<a class="headerlink" href="#Simple-ChemProp-example"
 </dl>
 <p>100%|██████████| 1/1 [00:00&lt;00:00,  3.69it/s]</p>
 <p>[I 2024-02-15 17:31:46,144] Trial 1 finished with value: -6615.718571895635 and parameters: {‘algorithm_name’: ‘ChemPropRegressor’, ‘ChemPropRegressor_algorithm_hash’: ‘668a7428ff5cdb271b01c0925e8fea45’, ‘activation’: &lt;ChemPropActivation.RELU: ‘ReLU’&gt;, ‘aggregation’: &lt;ChemPropAggregation.MEAN: ‘mean’&gt;, ‘aggregation_norm’: 146.0, ‘batch_size’: 180.0, ‘depth’: 4.0, ‘dropout’: 0.2, ‘ensemble_size’: 1, ‘epochs’: 5, ‘features_generator’: &lt;ChemPropFeatures_Generator.NONE: ‘none’&gt;, ‘ffn_hidden_size’: 300.0, ‘ffn_num_layers’: 1.0, ‘final_lr_ratio_exp’: -4, ‘hidden_size’: 1100.0, ‘init_lr_ratio_exp’: -4, ‘max_lr_exp’: -5, ‘warmup_epochs_ratio’: 0.1, ‘descriptor’: ‘{“name”: “SmilesFromFile”, “parameters”: {}}’}. Best is trial 1 with value: -6615.718571895635.</p>
-<p>You may safely ignore <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> warnings such as <code class="docutils literal notranslate"><span class="pre">Model</span> <span class="pre">0</span> <span class="pre">provided</span> <span class="pre">with</span> <span class="pre">no</span> <span class="pre">test</span> <span class="pre">set,</span> <span class="pre">no</span> <span class="pre">metric</span> <span class="pre">evaluation</span> <span class="pre">will</span> <span class="pre">be</span> <span class="pre">performed</span></code>, <code class="docutils literal notranslate"><span class="pre">&quot;rmse</span> <span class="pre">=</span> <span class="pre">nan&quot;</span></code> and <code class="docutils literal notranslate"><span class="pre">1-fold</span> <span class="pre">cross</span> <span class="pre">validation</span></code>, as they are information prompts printed from <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> due to some (deactivated) CV functionaility (ChemProp can perform it’s own cross validation - details for this are still printed despite its deactivation within <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code>).</p>
-<p>NB: Qptuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:</p>
+<p>You may safely ignore <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> warnings such as <code class="docutils literal notranslate"><span class="pre">Model</span> <span class="pre">0</span> <span class="pre">provided</span> <span class="pre">with</span> <span class="pre">no</span> <span class="pre">test</span> <span class="pre">set,</span> <span class="pre">no</span> <span class="pre">metric</span> <span class="pre">evaluation</span> <span class="pre">will</span> <span class="pre">be</span> <span class="pre">performed</span></code>, <code class="docutils literal notranslate"><span class="pre">&quot;rmse</span> <span class="pre">=</span> <span class="pre">nan&quot;</span></code> and <code class="docutils literal notranslate"><span class="pre">1-fold</span> <span class="pre">cross</span> <span class="pre">validation</span></code>, as they are information prompts printed from <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> due to some (deactivated) CV functionaility (ChemProp can perform it’s own cross validation - details for this are still printed despite its deactivation within <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code>).</p>
+<p>NB: QSARtuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:</p>
 <p><code class="docutils literal notranslate"><span class="pre">A</span> <span class="pre">new</span> <span class="pre">study</span> <span class="pre">created</span> <span class="pre">in</span> <span class="pre">memory</span> <span class="pre">with</span> <span class="pre">name:</span> <span class="pre">study_name_0</span> <span class="pre">INFO:root:Enqueued</span> <span class="pre">ChemProp</span> <span class="pre">manual</span> <span class="pre">trial</span> <span class="pre">with</span> <span class="pre">sensible</span> <span class="pre">defaults:</span> <span class="pre">{'activation':</span> <span class="pre">'ReLU',</span> <span class="pre">'aggregation':</span> <span class="pre">'mean',</span> <span class="pre">'aggregation_norm':</span> <span class="pre">100,</span> <span class="pre">'batch_size':</span> <span class="pre">50,</span> <span class="pre">'depth':</span> <span class="pre">3,</span> <span class="pre">'dropout':</span> <span class="pre">0.0,</span> <span class="pre">'features_generator':</span> <span class="pre">'none',</span> <span class="pre">'ffn_hidden_size':</span> <span class="pre">300,</span> <span class="pre">'ffn_num_layers':</span> <span class="pre">3,</span> <span class="pre">'final_lr_ratio_exp':</span> <span class="pre">-1,</span> <span class="pre">'hidden_size':</span> <span class="pre">300,</span> <span class="pre">'init_lr_ratio_exp':</span> <span class="pre">-1,</span> <span class="pre">'max_lr_exp':</span> <span class="pre">-3,</span> <span class="pre">'warmup_epochs_ratio':</span> <span class="pre">0.1,</span> <span class="pre">'algorithm_name':</span> <span class="pre">'ChemPropRegressor'}</span></code>.</p>
 <p>Enqueuing custom parameters ensures sampling from a sensible hyperparameter space to begin with, and to facilitate further optimisation from this point. Additional trials will not have any further preset enqueing and use Bayesian optimization for trial suggestion.</p>
 </section>
 <section id="ChemProp-optimization-separate-from-shallow-methods-(default-behavior)">
 <h3>ChemProp optimization separate from shallow methods (default behavior)<a class="headerlink" href="#ChemProp-optimization-separate-from-shallow-methods-(default-behavior)" title="Permalink to this heading"></a></h3>
-<p>By default, <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> separates <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> from the other shallow methods using the <code class="docutils literal notranslate"><span class="pre">split_chemprop</span></code> flag. When this setting is set, the user must specify the number of <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> trials using the <code class="docutils literal notranslate"><span class="pre">n_chemprop_trials</span></code> flag if more than 1 (default) trial is desired:</p>
+<p>By default, <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> separates <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> from the other shallow methods using the <code class="docutils literal notranslate"><span class="pre">split_chemprop</span></code> flag. When this setting is set, the user must specify the number of <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> trials using the <code class="docutils literal notranslate"><span class="pre">n_chemprop_trials</span></code> flag if more than 1 (default) trial is desired:</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[32]:
 </pre></div>
@@ -2186,7 +2186,7 @@ <h3>ChemProp optimization separate from shallow methods (default behavior)<a cla
 </section>
 <section id="Turn-on-MPNN-Hyperopt-within-trials-(advanced-functionaility-&amp;-very-large-computational-cost)">
 <h3>Turn on MPNN Hyperopt within trials (advanced functionaility &amp; very large computational cost)<a class="headerlink" href="#Turn-on-MPNN-Hyperopt-within-trials-(advanced-functionaility-&-very-large-computational-cost)" title="Permalink to this heading"></a></h3>
-<p>Qptuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the <a class="reference external" href="https://github.com/chemprop/chemprop#hyperparameter-optimization">original hyperparameter-optimization implementation</a> in the <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> package, which performs automated Bayesian hyperparameter optimization using the <code class="docutils literal notranslate"><span class="pre">Hyperopt</span></code> package within each trial, at large computational cost.</p>
+<p>QSARtuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the <a class="reference external" href="https://github.com/chemprop/chemprop#hyperparameter-optimization">original hyperparameter-optimization implementation</a> in the <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> package, which performs automated Bayesian hyperparameter optimization using the <code class="docutils literal notranslate"><span class="pre">Hyperopt</span></code> package within each trial, at large computational cost.</p>
 <p>NB: The principal way for users to expand and perform more advanced runs is to extend the available non-network hyperparameters, such as the <code class="docutils literal notranslate"><span class="pre">features_generator</span></code> option or e.g. to trial differnt side information weighting (if side information is available).</p>
 <p>NB: Please note that when <code class="docutils literal notranslate"><span class="pre">num_iters</span></code>=1 (default behavior), any optimisation of the MPNN architecture (done by Hyperopt) is deactivated - the sensible defaults as specified by the ChemProp authors are applied. i.e. optimisation of the MPNN is only possible when <code class="docutils literal notranslate"><span class="pre">num_iters</span></code>&gt;=2, like so:</p>
 <div class="nbinput docutils container">
@@ -2231,19 +2231,19 @@ <h3>Turn on MPNN Hyperopt within trials (advanced functionaility &amp; very larg
 <p>NB: Remember that parameter tuning of the MPNN network is performed <em>within</em> each trial.</p>
 <section id="A-note-on-MPNN-Hyperopt-search-space">
 <h4>A note on MPNN Hyperopt search space<a class="headerlink" href="#A-note-on-MPNN-Hyperopt-search-space" title="Permalink to this heading"></a></h4>
-<p><code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> models trained using Hyperopt use the <a class="reference external" href="https://chemprop.readthedocs.io/en/latest/hyperopt.html">original implementation</a>, but one key difference is the <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code> setting created for <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code>; Instead of using pre-defined search spaces as in the original package, <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> can (and will by the default since <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code>=<code class="docutils literal notranslate"><span class="pre">auto</span></code> unless changed) alter the space depending on the characteristics of user input data. For example, no. training set
+<p><code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> models trained using Hyperopt use the <a class="reference external" href="https://chemprop.readthedocs.io/en/latest/hyperopt.html">original implementation</a>, but one key difference is the <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code> setting created for <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code>; Instead of using pre-defined search spaces as in the original package, <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> can (and will by the default since <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code>=<code class="docutils literal notranslate"><span class="pre">auto</span></code> unless changed) alter the space depending on the characteristics of user input data. For example, no. training set
 compounds, hyperparameter trials (<code class="docutils literal notranslate"><span class="pre">num_iters</span></code>) &amp; epochs (<code class="docutils literal notranslate"><span class="pre">epochs</span></code>) are used by the <code class="docutils literal notranslate"><span class="pre">auto</span></code> setting to ensure search spaces are not too large for limited data/epochs, and <em>vice-versa</em>, an extensive search space is trailed when applicable.</p>
-<p>N.B: Users can also manually define <code class="docutils literal notranslate"><span class="pre">Hyperopt</span></code> search spaces by altering <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code> from <code class="docutils literal notranslate"><span class="pre">auto</span></code> to a different level between <code class="docutils literal notranslate"><span class="pre">[0-8]</span></code>, representing the increasing search space size (see the <a class="reference external" href="https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level">Qptuna documentation</a> for details).</p>
+<p>N.B: Users can also manually define <code class="docutils literal notranslate"><span class="pre">Hyperopt</span></code> search spaces by altering <code class="docutils literal notranslate"><span class="pre">search_parameter_level</span></code> from <code class="docutils literal notranslate"><span class="pre">auto</span></code> to a different level between <code class="docutils literal notranslate"><span class="pre">[0-8]</span></code>, representing the increasing search space size (see the <a class="reference external" href="https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level">QSARtuna documentation</a> for details).</p>
 </section>
 </section>
 <section id="Side-information-and-multi-task-learning-(MTL)">
 <h3>Side information and multi-task learning (MTL)<a class="headerlink" href="#Side-information-and-multi-task-learning-(MTL)" title="Permalink to this heading"></a></h3>
 <p><em>“Even if you are only optimizing one loss as is the typical case, chances are there is an auxiliary task that will help you improve upon your main task”</em> [Caruana, 1998]</p>
-<p><code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option <code class="docutils literal notranslate"><span class="pre">a.</span></code> in the figure below.</p>
+<p><code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option <code class="docutils literal notranslate"><span class="pre">a.</span></code> in the figure below.</p>
 <p>Signals from relevant related tasks (aka “auxiliary tasks” or “side information”) could come from the training signals of other molecular properties and by sharing representations between related tasks, we can enable a neural network to generalize better on our original task of intent. This approach is called Multi-Task Learning (MTL) See option <code class="docutils literal notranslate"><span class="pre">b.</span></code> in the figure below.</p>
 <p><img alt="Difference between ST and MTL" src="../_images/st_mt.png" /></p>
 <p><em>(above) Differences between optimizing one vs. more than one loss function. a.) Single-task (ST): one model trained to predict one task one model optimised until performance no longer increases b.) Multi-task (MT/MTL): training one model to predict multiple tasks one model optimising more than one loss function at once enables representations to be shared between trained tasks training signals of related tasks shared between all tasks.</em></p>
-<p><code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code>, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).</p>
+<p><code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code>, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).</p>
 <p>E.g: consider the DRD2 example input from earlier:</p>
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@@ -2324,7 +2324,7 @@ <h3>Side information and multi-task learning (MTL)<a class="headerlink" href="#S
 COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(C)cc2)cc1OC,1,0,1,1,1,1
 </pre></div></div>
 </div>
-<p>The contribution or <em>weight</em> of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within Qptuna, e.g:</p>
+<p>The contribution or <em>weight</em> of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within QSARtuna, e.g:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[37]:
 </pre></div>
@@ -8101,14 +8101,14 @@ <h3>Side information and multi-task learning (MTL)<a class="headerlink" href="#S
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_101_0.png" src="../_images/notebooks_QPTUNA_Tutorial_101_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_101_0.png" src="../_images/notebooks_QSARtuna_Tutorial_101_0.png" />
 </div>
 </div>
 <p>Hence we can conclude that 70% weighting of the side information produces the most performant <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> model</p>
 </section>
 <section id="Combining-ChemProp-&amp;-shallow-models-(only-recommended-for-large-no.-trials-&amp;-long-run-times)">
 <h3>Combining ChemProp &amp; shallow models (only recommended for large no. trials &amp; long run times)<a class="headerlink" href="#Combining-ChemProp-&-shallow-models-(only-recommended-for-large-no.-trials-&-long-run-times)" title="Permalink to this heading"></a></h3>
-<p>Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when <code class="docutils literal notranslate"><span class="pre">split_chemprop</span></code>=False. In this situation <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> will optimise <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> with the other shallow methods:</p>
+<p>Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when <code class="docutils literal notranslate"><span class="pre">split_chemprop</span></code>=False. In this situation <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> will optimise <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> with the other shallow methods:</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[39]:
 </pre></div>
@@ -8141,13 +8141,13 @@ <h3>Combining ChemProp &amp; shallow models (only recommended for large no. tria
 </pre></div>
 </div>
 </div>
-<p>Combining ChemProp and traditional methods in this way means the potential search possible in <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> comprises some incompatible sub-spaces; for example, <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img alt="Valid subspaces in green" src="../_images/subspace.png" /></p>
+<p>Combining ChemProp and traditional methods in this way means the potential search possible in <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> comprises some incompatible sub-spaces; for example, <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img alt="Valid subspaces in green" src="../_images/subspace.png" /></p>
 <p>Pruning is an effective method to handle such incompatible algorithm-desciptor pairs (grey) to skip any incompatible tials that use non-SMILES descriptors with <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> and <em>vice-versa</em>, when any SMILES-based descriptors are trialed with non-<code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> algorithms.</p>
 <p>This is only recommended for advanced users, when the no. trials is &gt;100, since the optimiser has to learn which descriptors and methods are compatible at the same time as optimising for the most performative pairs.</p>
 <p><em>What is pruning?</em></p>
 <p>Pruning is an <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> feature <a class="reference external" href="https://optuna.readthedocs.io/en/v2.0.0/tutorial/pruning.html">originally designed</a> to automatically stop unpromising trials early in training.</p>
-<p><em>How/why is pruning implemented in Qptuna?</em></p>
-<p>Instead of the original intention of pruning <em>unpromising trials</em> due to poor performance, <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> ensures <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> prunes <em>incompatible algorithm-desciptor pairs</em>, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of returning a cached result) explicitly tasks the sampler to avoid identical parameters.</p>
+<p><em>How/why is pruning implemented in QSARtuna?</em></p>
+<p>Instead of the original intention of pruning <em>unpromising trials</em> due to poor performance, <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> ensures <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> prunes <em>incompatible algorithm-desciptor pairs</em>, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of returning a cached result) explicitly tasks the sampler to avoid identical parameters.</p>
 <p>Now let us consider the following run:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[40]:
@@ -8230,7 +8230,7 @@ <h3>Combining ChemProp &amp; shallow models (only recommended for large no. tria
 [I 2024-02-15 17:32:42,666] Trial 14 finished with value: -4030.4577379164707 and parameters: {&#39;algorithm_name&#39;: &#39;RandomForestRegressor&#39;, &#39;RandomForestRegressor_algorithm_hash&#39;: &#39;f1ac01e1bba332215ccbd0c29c9ac3c3&#39;, &#39;max_depth&#39;: 26, &#39;n_estimators&#39;: 9, &#39;max_features&#39;: &lt;RandomForestMaxFeatures.AUTO: &#39;auto&#39;&gt;, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;MACCS_keys&#34;, &#34;parameters&#34;: {}}&#39;}. Best is trial 12 with value: -4030.4577379164707.
 </pre></div></div>
 </div>
-<p>Consulting the <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> output, we observe cases of e.g. “<code class="docutils literal notranslate"><span class="pre">Trial</span> <span class="pre">3</span> <span class="pre">pruned.</span> <span class="pre">Incompatible</span> <span class="pre">subspace</span></code>”, which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair.</p>
+<p>Consulting the <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> output, we observe cases of e.g. “<code class="docutils literal notranslate"><span class="pre">Trial</span> <span class="pre">3</span> <span class="pre">pruned.</span> <span class="pre">Incompatible</span> <span class="pre">subspace</span></code>”, which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair.</p>
 <p>“<code class="docutils literal notranslate"><span class="pre">Trial</span> <span class="pre">13</span> <span class="pre">pruned.</span> <span class="pre">Duplicate</span> <span class="pre">parameter</span> <span class="pre">set</span></code>” is an example of pruning a duplicated trial parameter suggestion.</p>
 <p>N.B: “<code class="docutils literal notranslate"><span class="pre">Trial</span> <span class="pre">0</span> <span class="pre">finished</span> <span class="pre">with</span> <span class="pre">value:</span> <span class="pre">-inf</span></code>” can occur when the very first <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> trial comprises incompitble algo-descriptor pairs (<code class="docutils literal notranslate"><span class="pre">-inf</span></code> is assigned instead of pruning, since <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> does not allow pruning first trials).</p>
 <div class="nbinput docutils container">
@@ -8248,7 +8248,7 @@ <h3>Combining ChemProp &amp; shallow models (only recommended for large no. tria
 <div class="prompt empty docutils container">
 </div>
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-<img alt="../_images/notebooks_QPTUNA_Tutorial_110_0.png" src="../_images/notebooks_QPTUNA_Tutorial_110_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_110_0.png" src="../_images/notebooks_QSARtuna_Tutorial_110_0.png" />
 </div>
 </div>
 <p>As shown in the overview graph, <code class="docutils literal notranslate"><span class="pre">Optuna</span></code> never successfully samples/trials <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> with a compatible descriptor, as seen from it’s absence in the generated plot. The pruned 10th trial is also missing due to the pruning. This highlights a limitation of combining <code class="docutils literal notranslate"><span class="pre">ChemProp</span></code> (and the associated descriptors) with other algorithms - it makes optimisation more complex, and not all combinations may be suggested. One mitigation strategy can be to reduce the complexity of the search space, by
@@ -8257,7 +8257,7 @@ <h3>Combining ChemProp &amp; shallow models (only recommended for large no. tria
 </section>
 <section id="Probability-calibration-(classification)">
 <h2>Probability calibration (classification)<a class="headerlink" href="#Probability-calibration-(classification)" title="Permalink to this heading"></a></h2>
-<p>When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The <code class="docutils literal notranslate"><span class="pre">CalibratedClassifierCV</span></code> Qptuna models allow better calibration for the probabilities of a given model.</p>
+<p>When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The <code class="docutils literal notranslate"><span class="pre">CalibratedClassifierCV</span></code> QSARtuna models allow better calibration for the probabilities of a given model.</p>
 <p>First, we should understand that well calibrated classifiers are probabilistic classifiers for which the output of the predict_proba method can be directly interpreted as a confidence level. For instance, a well calibrated (binary) classifier should classify the samples such that among the samples to which it gave a predict_proba value close to 0.8, approximately 80% actually belong to the positive class.</p>
 <p>See the <a class="reference external" href="https://scikit-learn.org/stable/modules/calibration.html#calibration">Scikit-learn documentation</a> on the topic for more details.</p>
 <p>The available methods are <code class="docutils literal notranslate"><span class="pre">Sigmoid</span></code>, <code class="docutils literal notranslate"><span class="pre">Isotonic</span> <span class="pre">regression</span></code> and <code class="docutils literal notranslate"><span class="pre">VennABERS</span></code>, and a review of those calibration methods for QSAR has been performed <a class="reference external" href="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00476">here</a>.</p>
@@ -8397,7 +8397,7 @@ <h2>Probability calibration (classification)<a class="headerlink" href="#Probabi
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_118_0.png" src="../_images/notebooks_QPTUNA_Tutorial_118_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_118_0.png" src="../_images/notebooks_QSARtuna_Tutorial_118_0.png" />
 </div>
 </div>
 <p>Plotting the (sigmoid) calibrated predictions as a function of uncalibrated (default) values further highlights the behaviour of the probability calibration scaling:</p>
@@ -8419,7 +8419,7 @@ <h2>Probability calibration (classification)<a class="headerlink" href="#Probabi
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_120_0.png" src="../_images/notebooks_QPTUNA_Tutorial_120_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_120_0.png" src="../_images/notebooks_QSARtuna_Tutorial_120_0.png" />
 </div>
 </div>
 <p>We can now visualize how well calibrated the predicted probabilities are using calibration curves. A calibration curve, also known as a reliability diagram, uses inputs from a binary classifier and plots the average predicted probability for each bin against the fraction of positive classes, on the y-axis. See <a class="reference external" href="https://scikit-learn.org/stable/modules/calibration.html">here</a> for more info.</p>
@@ -8466,7 +8466,7 @@ <h2>Probability calibration (classification)<a class="headerlink" href="#Probabi
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_122_0.png" src="../_images/notebooks_QPTUNA_Tutorial_122_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_122_0.png" src="../_images/notebooks_QSARtuna_Tutorial_122_0.png" />
 </div>
 </div>
 <p>The diagonal line on the calibration (scatter) plot indicates the situation when a classifier is perfectly calibrationed, when the proportion of active instances annotated by the model are perfectly captured by the probability generated by the model. Deviation above this line indicates when a classifier is under-confident, since the proportion of actives obtaining that score is higher than the score itself, and vice-versa, lines below indicate over-confident estimators, when the proportion of
@@ -8577,7 +8577,7 @@ <h2>Probability calibration (classification)<a class="headerlink" href="#Probabi
 </section>
 <section id="Uncertainty-estimation">
 <h2>Uncertainty estimation<a class="headerlink" href="#Uncertainty-estimation" title="Permalink to this heading"></a></h2>
-<p>Qptuna offers three different ways to calculate uncertainty estimates.</p>
+<p>QSARtuna offers three different ways to calculate uncertainty estimates.</p>
 <ol class="arabic simple">
 <li><p>VennABERS calibration (a probability calibration covered in the section above).</p></li>
 <li><p>Ensemble uncertainty (ChemProp models trained with random initialisations).</p></li>
@@ -8696,7 +8696,7 @@ <h3>VennABERS uncertainty<a class="headerlink" href="#VennABERS-uncertainty" tit
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_133_0.png" src="../_images/notebooks_QPTUNA_Tutorial_133_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_133_0.png" src="../_images/notebooks_QSARtuna_Tutorial_133_0.png" />
 </div>
 </div>
 <p>Similar to the findings in the referenced scaling evaluation paper above, the lower and upper probability boundary intervals are shown to produce large discordance for test set molecules that are neither very similar nor very dissimilar to the active training set, which were hence difficult to predict.</p>
@@ -11186,7 +11186,7 @@ <h3>Ensemble uncertainty (ChemProp Only)<a class="headerlink" href="#Ensemble-un
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_138_0.png" src="../_images/notebooks_QPTUNA_Tutorial_138_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_138_0.png" src="../_images/notebooks_QSARtuna_Tutorial_138_0.png" />
 </div>
 </div>
 <p>Similar to the VA uncertainty, the largest ensemble uncertainty is observed for test set molecules that are neither very similar nor very dissimilar to the active training set, which are hence difficult to predict. Larger uncertainty is also seen toward the midpoint of the ChemProp predictions, for cases when the probabilistic output from models is also neither very high nor very low.</p>
@@ -12847,7 +12847,7 @@ <h3>ChemProp dropout uncertainty<a class="headerlink" href="#ChemProp-dropout-un
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_145_0.png" src="../_images/notebooks_QPTUNA_Tutorial_145_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_145_0.png" src="../_images/notebooks_QSARtuna_Tutorial_145_0.png" />
 </div>
 </div>
 <p>Comparison of dropout vs. ensemble uncertainties can be performed as follows:</p>
@@ -12879,14 +12879,14 @@ <h3>ChemProp dropout uncertainty<a class="headerlink" href="#ChemProp-dropout-un
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_147_1.png" src="../_images/notebooks_QPTUNA_Tutorial_147_1.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_147_1.png" src="../_images/notebooks_QSARtuna_Tutorial_147_1.png" />
 </div>
 </div>
 <p>Findings show that a limited correlation between dropout and ensemble uncertainty for the toy example (real world examples with more epochs/more predictive models will be different)</p>
 </section>
 <section id="MAPIE-(regression-uncertainty)">
 <h3>MAPIE (regression uncertainty)<a class="headerlink" href="#MAPIE-(regression-uncertainty)" title="Permalink to this heading"></a></h3>
-<p>For regression uncertainty, the MAPIE package is available within Qptuna for regression algorithms, and is selected like so:</p>
+<p>For regression uncertainty, the MAPIE package is available within QSARtuna for regression algorithms, and is selected like so:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[57]:
 </pre></div>
@@ -12973,7 +12973,7 @@ <h3>MAPIE (regression uncertainty)<a class="headerlink" href="#MAPIE-(regression
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_155_0.png" src="../_images/notebooks_QPTUNA_Tutorial_155_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_155_0.png" src="../_images/notebooks_QSARtuna_Tutorial_155_0.png" />
 </div>
 </div>
 <p>Further analysis of the uncertainty using error bars is shown here:</p>
@@ -12993,7 +12993,7 @@ <h3>MAPIE (regression uncertainty)<a class="headerlink" href="#MAPIE-(regression
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_157_0.png" src="../_images/notebooks_QPTUNA_Tutorial_157_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_157_0.png" src="../_images/notebooks_QSARtuna_Tutorial_157_0.png" />
 </div>
 </div>
 <p>where more certain predictions have smaller error bars.</p>
@@ -13014,17 +13014,17 @@ <h3>MAPIE (regression uncertainty)<a class="headerlink" href="#MAPIE-(regression
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_159_0.png" src="../_images/notebooks_QPTUNA_Tutorial_159_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_159_0.png" src="../_images/notebooks_QSARtuna_Tutorial_159_0.png" />
 </div>
 </div>
 </section>
 </section>
 <section id="Explainability">
 <h2>Explainability<a class="headerlink" href="#Explainability" title="Permalink to this heading"></a></h2>
-<p>Model explainability is incorporated into Qptuna using two different approaches, depending on the algorithm chosen: 1. <strong>SHAP:</strong> Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the <code class="docutils literal notranslate"><span class="pre">KernelExplainer</span></code>) 2. <strong>ChemProp interpret:</strong> This explainability approach is based on the interpret function in the original ChemProp package</p>
+<p>Model explainability is incorporated into QSARtuna using two different approaches, depending on the algorithm chosen: 1. <strong>SHAP:</strong> Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the <code class="docutils literal notranslate"><span class="pre">KernelExplainer</span></code>) 2. <strong>ChemProp interpret:</strong> This explainability approach is based on the interpret function in the original ChemProp package</p>
 <section id="SHAP">
 <h3>SHAP<a class="headerlink" href="#SHAP" title="Permalink to this heading"></a></h3>
-<p><a class="reference external" href="https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html">SHAP</a> (SHapley Additive exPlanations) are available in <code class="docutils literal notranslate"><span class="pre">Qptuna</span></code> based on the implementation available at <a class="reference external" href="https://github.com/slundberg/shap">https://github.com/slundberg/shap</a>. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see
+<p><a class="reference external" href="https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html">SHAP</a> (SHapley Additive exPlanations) are available in <code class="docutils literal notranslate"><span class="pre">QSARtuna</span></code> based on the implementation available at <a class="reference external" href="https://github.com/slundberg/shap">https://github.com/slundberg/shap</a>. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see
 <a class="reference external" href="https://shap.readthedocs.io/en/latest/index.html">here</a> for more details on the published tool and <a class="reference external" href="https://github.com/slundberg/shap#methods-unified-by-shap">here</a> for papers using the approach).</p>
 <p>In the following example, a <code class="docutils literal notranslate"><span class="pre">RIDGE</span></code> regressor is trained using the a comopsite descriptor based on the <code class="docutils literal notranslate"><span class="pre">ECFP</span></code>, <code class="docutils literal notranslate"><span class="pre">MACCS</span></code> keys and <code class="docutils literal notranslate"><span class="pre">PhysChem</span></code> descriptors:</p>
 <div class="nbinput docutils container">
@@ -13994,7 +13994,7 @@ <h2>ChemProp fingerprints (encode latent representation as descriptors)<a class=
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">chemprop</span><span class="o">.</span><span class="n">predictor</span><span class="o">.</span><span class="n">chemprop_fingerprint</span><span class="p">(</span>
     <span class="n">df</span><span class="p">[</span><span class="n">config</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">input_column</span><span class="p">]</span><span class="o">.</span><span class="n">head</span><span class="p">(</span><span class="mi">5</span><span class="p">),</span>
-    <span class="n">fingerprint_type</span><span class="o">=</span><span class="s2">&quot;MPN&quot;</span><span class="p">)</span> <span class="c1"># MPN specified for illustration purposes - this is the default method in Qptuna</span>
+    <span class="n">fingerprint_type</span><span class="o">=</span><span class="s2">&quot;MPN&quot;</span><span class="p">)</span> <span class="c1"># MPN specified for illustration purposes - this is the default method in QSARtuna</span>
 </pre></div>
 </div>
 </div>
@@ -14227,7 +14227,7 @@ <h2>ChemProp fingerprints (encode latent representation as descriptors)<a class=
 <p>5 rows × 300 columns</p>
 </div></div>
 </div>
-<p>The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of Qptuna, as required. Alternatively the last layer of the FFN can be used as so:</p>
+<p>The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of QSARtuna, as required. Alternatively the last layer of the FFN can be used as so:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[67]:
 </pre></div>
@@ -14471,7 +14471,7 @@ <h2>ChemProp fingerprints (encode latent representation as descriptors)<a class=
 </section>
 <section id="Log-transformation">
 <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Permalink to this heading"></a></h2>
-<p>Qptuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:</p>
+<p>QSARtuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[68]:
 </pre></div>
@@ -14698,7 +14698,7 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 [I 2024-02-15 17:34:38,050] Trial 99 finished with value: -0.2709272318732749 and parameters: {&#39;algorithm_name&#39;: &#39;Ridge&#39;, &#39;Ridge_algorithm_hash&#39;: &#39;cfa1990d5153c8812982f034d788d7ee&#39;, &#39;alpha&#39;: 0.07386342236432476, &#39;descriptor&#39;: &#39;{&#34;name&#34;: &#34;ECFP_counts&#34;, &#34;parameters&#34;: {&#34;radius&#34;: 3, &#34;useFeatures&#34;: true, &#34;nBits&#34;: 2048}}&#39;}. Best is trial 96 with value: -0.27086674894952584.
 </pre></div></div>
 </div>
-<p>In comparison, Qptuna does not normally transform the data:</p>
+<p>In comparison, QSARtuna does not normally transform the data:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[69]:
 </pre></div>
@@ -14948,7 +14948,7 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_185_0.png" src="../_images/notebooks_QPTUNA_Tutorial_185_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_185_0.png" src="../_images/notebooks_QSARtuna_Tutorial_185_0.png" />
 </div>
 </div>
 <p>This example shows the influence of scaling the pXC50 values to the log scale. The non-noramlised distribution of the unlogged data yields very large (negative) model evaluation scores, since evaluation metrics such as MSE are relative, and the scale of the error is reported in performance values.</p>
@@ -14979,7 +14979,7 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 </pre></div></div>
 </div>
 <p>NB: Please note that outputs have automatically been reversed transformed at inference, back onto the original XC50 scale, as shown by large values outside the log pXC50.</p>
-<p>This is the default behaviour of Qptuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as <code class="docutils literal notranslate"><span class="pre">None</span></code>:</p>
+<p>This is the default behaviour of QSARtuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as <code class="docutils literal notranslate"><span class="pre">None</span></code>:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[72]:
 </pre></div>
@@ -14997,7 +14997,7 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 array([2.94824195, 3.92008694])
 </pre></div></div>
 </div>
-<p>This will instruct Qptuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.</p>
+<p>This will instruct QSARtuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.</p>
 <p>Log transformation can also be combined with the PTR transform. In this situation, all user inputs are expected to be on the untransformed scale. For example, if a user wishes to create a PTR model, trained on pXC50 data and a cut-off for pXC50 values of 5 (10um), the following config can be used:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[73]:
@@ -15241,7 +15241,7 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_193_0.png" src="../_images/notebooks_QPTUNA_Tutorial_193_0.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_193_0.png" src="../_images/notebooks_QSARtuna_Tutorial_193_0.png" />
 </div>
 </div>
 <p>In comparison to log scaled models trained without the PRF transform, log-transformed models trained with PTR functions will always output the probabilistic class membership likelihoods from the PTR function:</p>
@@ -15272,11 +15272,11 @@ <h2>Log transformation<a class="headerlink" href="#Log-transformation" title="Pe
 </div>
 <p>This is intended behaviour since 1.) the PTR is inteded to alter model outputs so that predictions opterate on a probabilstic scale, and 2.) the PTR transform is a lossy transformation anyway (values at the extremes of the probability transformation scale are intentionally clipped and cannot be reversed). Hence, reverse transform the PTR transform is not possible at inference time.</p>
 </section>
-<section id="Advanced-options-for-Qptuna-runs">
-<h2>Advanced options for Qptuna runs<a class="headerlink" href="#Advanced-options-for-Qptuna-runs" title="Permalink to this heading"></a></h2>
+<section id="Advanced-options-for-QSARtuna-runs">
+<h2>Advanced options for QSARtuna runs<a class="headerlink" href="#Advanced-options-for-QSARtuna-runs" title="Permalink to this heading"></a></h2>
 <section id="Multi-objective-prioritization-of-performance-and-standard-deviation">
 <h3>Multi-objective prioritization of performance and standard deviation<a class="headerlink" href="#Multi-objective-prioritization-of-performance-and-standard-deviation" title="Permalink to this heading"></a></h3>
-<p>Qptuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the <code class="docutils literal notranslate"><span class="pre">minimize_std_dev</span></code> in the example below:</p>
+<p>QSARtuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the <code class="docutils literal notranslate"><span class="pre">minimize_std_dev</span></code> in the example below:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[76]:
 </pre></div>
@@ -16205,7 +16205,7 @@ <h3>Multi-objective prioritization of performance and standard deviation<a class
 <div class="prompt empty docutils container">
 </div>
 <div class="output_area docutils container">
-<img alt="../_images/notebooks_QPTUNA_Tutorial_202_1.png" src="../_images/notebooks_QPTUNA_Tutorial_202_1.png" />
+<img alt="../_images/notebooks_QSARtuna_Tutorial_202_1.png" src="../_images/notebooks_QSARtuna_Tutorial_202_1.png" />
 </div>
 </div>
 <p>We may plot the Pareto front of this multi-objective study using the Optuna plotting functionaility directly:</p>
@@ -16275,8 +16275,8 @@ <h3>Multi-objective prioritization of performance and standard deviation<a class
                         })                };                });            </script>        </div></div>
 </div>
 </section>
-<section id="Further-visualization-of-Qptuna-runs">
-<h3>Further visualization of Qptuna runs<a class="headerlink" href="#Further-visualization-of-Qptuna-runs" title="Permalink to this heading"></a></h3>
+<section id="Further-visualization-of-QSARtuna-runs">
+<h3>Further visualization of QSARtuna runs<a class="headerlink" href="#Further-visualization-of-QSARtuna-runs" title="Permalink to this heading"></a></h3>
 <p>It is possible to evaluate the parameter importances on regression metric performance across descriptor vs. algorithm choice, based on the completed trials in our study:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[79]:
@@ -16483,7 +16483,7 @@ <h3>Further visualization of Qptuna runs<a class="headerlink" href="#Further-vis
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="preprocess_data.html" class="btn btn-neutral float-left" title="Preprocessing data for Qptuna" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="preprocess_data.html" class="btn btn-neutral float-left" title="Preprocessing data for QSARtuna" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
         <a href="../algorithms.html" class="btn btn-neutral float-right" title="Available algorithms" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
diff --git a/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.ipynb b/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.ipynb
index c9fc52e..6c89616 100644
--- a/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.ipynb
+++ b/docs/sphinx-builddir/html/notebooks/QPTUNA_Tutorial.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# QPTUNA CLI Tutorial"
+    "# QSARtuna CLI Tutorial"
    ]
   },
   {
@@ -18,9 +18,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This tutorial is intended to provide a new user with the necessary background to start using Qptuna through a command line interface (CLI).\n",
+    "This tutorial is intended to provide a new user with the necessary background to start using QSARtuna through a command line interface (CLI).\n",
     "\n",
-    "A separate tutorial is available describing the use of the Qptuna GUI."
+    "A separate tutorial is available describing the use of the QSARtuna GUI."
    ]
   },
   {
@@ -34,9 +34,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
+    "QSARtuna is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
     "\n",
-    "For both regression and classification tasks, QPTUNA allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
+    "For both regression and classification tasks, QSARtuna allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
    ]
   },
   {
@@ -50,7 +50,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna is structured around three steps:\n",
+    "QSARtuna is structured around three steps:\n",
     "1. **Hyperparameter Optimization:** \n",
     "    Train many models with different parameters using Optuna.\n",
     "    Only the training dataset is used here. \n",
@@ -76,9 +76,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "To use QPTUNA from Jupyter Notebook, install it with:\n",
+    "To use QSARtuna from Jupyter Notebook, install it with:\n",
     "```\n",
-    "python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz\n",
+    "python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz\n",
     "```"
    ]
   },
@@ -91,7 +91,7 @@
     "\n",
     "Training dataset is a CSV file. It has SMILES strings in a column named \"canonical\". It has the value that we will try to predict in column \"molwt\".\n",
     "\n",
-    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QPTUNA to split it into train and test (holdout) datasets, see the next section."
+    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QSARtuna to split it into train and test (holdout) datasets, see the next section."
    ]
   },
   {
@@ -142,7 +142,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA configuration can be read from a JSON file or created in Python. Here we create it in Python."
+    "QSARtuna configuration can be read from a JSON file or created in Python. Here we create it in Python."
    ]
   },
   {
@@ -164,7 +164,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
       "  from .autonotebook import tqdm as notebook_tqdm\n"
      ]
     }
@@ -359,17 +359,17 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,452] Trial 54 finished with value: -437.4551843552628 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0988827083418571, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,513] Trial 55 finished with value: -437.7905045218911 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.10275551704677868, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,588] Trial 56 finished with value: -460.9949341873208 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02258838612145872, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
       "[I 2024-02-15 17:30:38,673] Trial 57 finished with value: -437.2063895411025 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.001303005653721337, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
@@ -797,7 +797,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QPTUNA supports three splitting strategies: random, temporal and stratified. \n",
+    "QSARtuna can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QSARtuna supports three splitting strategies: random, temporal and stratified. \n",
     "\n",
     "Random strategy splits data randomly, taking a specified fraction of observations to be test dataset. \n",
     "\n",
@@ -817,7 +817,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "All the algorithms QPTUNA supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QPTUNA provides several strategies to remove duplicates:\n",
+    "All the algorithms QSARtuna supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QSARtuna provides several strategies to remove duplicates:\n",
     "* keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended)\n",
     "* keep average - use all experimental data acorss all replicates (less robust to outliers vs. median)\n",
     "* keep first / keep last - when the first or the last measurement is the trusted one\n",
@@ -885,15 +885,15 @@
      "text": [
       "[I 2024-02-15 17:30:42,956] A new study created in memory with name: my_study_stratified_split\n",
       "[I 2024-02-15 17:30:42,992] A new study created in memory with name: study_name_0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
       "[I 2024-02-15 17:30:43,100] Trial 0 finished with value: -1916.9080190588304 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.6455264533858698, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
       "[I 2024-02-15 17:30:43,165] Trial 1 finished with value: -2756.046839500092 and parameters: {'algorithm_name': 'PLSRegression', 'PLSRegression_algorithm_hash': '9f2f76e479633c0bf18cf2912fed9eda', 'n_components': 2, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
@@ -1052,7 +1052,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, QPTUNA uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
+    "By default, QSARtuna uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
    ]
   },
   {
@@ -1189,11 +1189,11 @@
       "[I 2024-02-15 17:30:50,908] Trial 12 finished with value: 0.3125909835602004 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.2601024383222263, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:50,962] Trial 13 finished with value: 0.35938304159920104 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.704926958538193, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,047] Trial 14 finished with value: -0.139217147681443 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 5, 'n_estimators': 7, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:51,100] Trial 15 finished with value: -0.3520572381552265 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.003736146475899149, 'descriptor': '{\"name\": \"MACCS_keys\", \"parameters\": {}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,156] Trial 16 finished with value: 0.3097224153934907 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.3643850817675436, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1250,11 +1250,11 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:52,349] Trial 38 finished with value: 0.33582943996366277 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.03037397374709805, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:52,441] Trial 39 finished with value: -0.014200255758600178 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 12, 'n_estimators': 6, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1303,11 +1303,11 @@
       "[I 2024-02-15 17:30:54,404] Trial 76 finished with value: 0.8203032617778302 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.02814913529858031, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,453] Trial 77 finished with value: 0.8203033764469106 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.028018087885969566, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,506] Trial 78 finished with value: 0.8203229095425186 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.005685911509939887, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n"
      ]
     },
@@ -1316,11 +1316,11 @@
      "output_type": "stream",
      "text": [
       "[I 2024-02-15 17:30:54,617] Trial 79 finished with value: 0.8611747184538611 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.00427216024040911, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 79 with value: 0.8611747184538611.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:54,731] Trial 80 finished with value: 0.8613400144535142 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02833136367189578, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 80 with value: 0.8613400144535142.\n",
       "[I 2024-02-15 17:30:54,843] Trial 81 finished with value: 0.8869607357185316 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0008522399475568362, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 81 with value: 0.8869607357185316.\n",
@@ -1387,7 +1387,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Various algorithms are available in Qptuna:"
+    "Various algorithms are available in QSARtuna:"
    ]
   },
   {
@@ -1445,13 +1445,13 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in Qptuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
+    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in QSARtuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
     "\n",
     "In more detail; PRF treats labels as probability distribution functions [PDFs] (denoted as `∆y`), rather than deterministic quantities. In comparison, the traditional RF uses discrete variables for activity (binary y-labels, also referred to as `y`) from the discretised bioactivity scale defining active/inactive sets. \n",
     "\n",
-    "PTR integration was added to Qptuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
+    "PTR integration was added to QSARtuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
     "\n",
-    "Note that Qptuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
+    "Note that QSARtuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
     "\n",
     "[1] https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta\n",
     "\n",
@@ -1498,7 +1498,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Note that Qptuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
+    "Note that QSARtuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
     "\n",
     "Next we can run the PRF/PTR study:"
    ]
@@ -1632,7 +1632,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from Qptuna:"
+    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from QSARtuna:"
    ]
   },
   {
@@ -1648,7 +1648,7 @@
       "[I 2024-02-15 17:31:35,748] A new study created in memory with name: study_name_0\n",
       "[W 2024-02-15 17:31:35,749] Trial 0 failed with parameters: {} because of the following error: ValueError('PRFClassifier supplied but response column outside [0.0-1.0] acceptable range. Response max: 9.7, response min: 5.3 ').\n",
       "Traceback (most recent call last):\n",
-      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
+      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
       "    value_or_values = func(trial)\n",
       "  File \"/Users/kljk345/PycharmProjects/optuna_az/optunaz/objective.py\", line 124, in __call__\n",
       "    self._validate_algos()\n",
@@ -1717,7 +1717,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
+    "QSARtuna has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
     "\n",
     "`ChemProp` was first described in the paper Analyzing Learned Molecular Representations for Property Prediction: https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237\n",
     "\n",
@@ -1779,25 +1779,25 @@
       "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 59.407933 on epoch 1\n",
       "Model 0 best validation rmse = 102.010993 on epoch 4\n",
@@ -1912,23 +1912,23 @@
      "text": [
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 97.581963 on epoch 0\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -1937,7 +1937,7 @@
       "\tSeed 0 ==> test rmse = nan\n",
       "Overall test rmse = nan +/- nan\n",
       "Elapsed time = 0:00:04\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 67.110851 on epoch 4\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -2063,9 +2063,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `Qptuna`).\n",
+    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `QSARtuna`).\n",
     "\n",
-    "NB: Qptuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
+    "NB: QSARtuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
     "\n",
     "`A new study created in memory with name: study_name_0\n",
     "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}`.\n",
@@ -2084,7 +2084,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, `Qptuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
+    "By default, `QSARtuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
    ]
   },
   {
@@ -2135,7 +2135,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
+    "QSARtuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
     "\n",
     "NB: The principal way for users to expand and perform more advanced runs is to extend the available non-network hyperparameters, such as the `features_generator` option or e.g. to trial differnt side information weighting (if side information is available).\n",
     "\n",
@@ -2190,9 +2190,9 @@
     "\n",
     "#### A note on MPNN Hyperopt search space\n",
     "\n",
-    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `Qptuna`; Instead of using pre-defined search spaces as in the original package, `Qptuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
+    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `QSARtuna`; Instead of using pre-defined search spaces as in the original package, `QSARtuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
     "\n",
-    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [Qptuna documentation](https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
+    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [QSARtuna documentation](https://pages.scp.astrazeneca.net/mai/qsartuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
    ]
   },
   {
@@ -2208,7 +2208,7 @@
    "source": [
     "_“Even if you are only optimizing one loss as is the typical case, chances are there is an auxiliary task that will help you improve upon your main task”_ [Caruana, 1998]\n",
     "\n",
-    "`Qptuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
+    "`QSARtuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
     "\n",
     "Signals from relevant related tasks (aka \"auxiliary tasks\" or \"side information\") could come from the training signals of other molecular properties and by sharing representations between related tasks, we can enable a neural network to generalize better on our original task of intent. This approach is called Multi-Task Learning (MTL) See option `b.` in the figure below.\n",
     "\n",
@@ -2217,7 +2217,7 @@
     "_(above) Differences between optimizing one vs. more than one loss function.  a.) Single-task (ST): one model trained to predict one task one model optimised until performance no longer increases b.) Multi-task (MT/MTL): training one model to predict multiple tasks one model optimising more than one loss function at once enables representations to be shared between trained tasks training signals of related tasks shared between all tasks._\n",
     "\n",
     "\n",
-    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `Qptuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
+    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `QSARtuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
     "\n",
     "E.g: consider the DRD2 example input from earlier:"
    ]
@@ -2322,7 +2322,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within Qptuna, e.g:"
+    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within QSARtuna, e.g:"
    ]
   },
   {
@@ -2338,101 +2338,101 @@
       "[I 2024-02-15 17:31:47,393] A new study created in memory with name: study_name_0\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2440,81 +2440,81 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
@@ -7146,7 +7146,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `Qptuna` will optimise `ChemProp` with the other shallow methods:"
+    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `QSARtuna` will optimise `ChemProp` with the other shallow methods:"
    ]
   },
   {
@@ -7186,7 +7186,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Combining ChemProp and traditional methods in this way means the potential search possible in `Qptuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
+    "Combining ChemProp and traditional methods in this way means the potential search possible in `QSARtuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
    ]
   },
   {
@@ -7201,9 +7201,9 @@
     "\n",
     "Pruning is an `Optuna` feature [originally designed](https://optuna.readthedocs.io/en/v2.0.0/tutorial/pruning.html) to automatically stop unpromising trials early in training.\n",
     "\n",
-    "_How/why is pruning implemented in Qptuna?_\n",
+    "_How/why is pruning implemented in QSARtuna?_\n",
     "\n",
-    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `Qptuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
+    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `QSARtuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
     "\n",
     "Now let us consider the following run:"
    ]
@@ -7292,7 +7292,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Consulting the `Qptuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
+    "Consulting the `QSARtuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
     "\n",
     "\"`Trial 13 pruned. Duplicate parameter set`\" is an example of pruning a duplicated trial parameter suggestion.\n",
     "\n",
@@ -7342,7 +7342,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` Qptuna models allow better calibration for the probabilities of a given model.\n",
+    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` QSARtuna models allow better calibration for the probabilities of a given model.\n",
     "\n",
     "First, we should understand that well calibrated classifiers are probabilistic classifiers for which the output of the predict_proba method can be directly interpreted as a confidence level. For instance, a well calibrated (binary) classifier should classify the samples such that among the samples to which it gave a predict_proba value close to 0.8, approximately 80% actually belong to the positive class.\n",
     "\n",
@@ -7735,7 +7735,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna offers three different ways to calculate uncertainty estimates. \n",
+    "QSARtuna offers three different ways to calculate uncertainty estimates. \n",
     "\n",
     "1. VennABERS calibration (a probability calibration covered in the section above).\n",
     "2. Ensemble uncertainty (ChemProp models trained with random initialisations).\n",
@@ -11827,7 +11827,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "For regression uncertainty, the MAPIE package is available within Qptuna for regression algorithms, and is selected like so:"
+    "For regression uncertainty, the MAPIE package is available within QSARtuna for regression algorithms, and is selected like so:"
    ]
   },
   {
@@ -12013,7 +12013,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Model explainability is incorporated into Qptuna using two different approaches, depending on the algorithm chosen:\n",
+    "Model explainability is incorporated into QSARtuna using two different approaches, depending on the algorithm chosen:\n",
     "1. **SHAP:** \n",
     "    Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the `KernelExplainer`)\n",
     "2. **ChemProp interpret:**\n",
@@ -12031,7 +12031,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `Qptuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
+    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `QSARtuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
     "\n",
     "In the following example, a `RIDGE` regressor is trained using the a comopsite descriptor based on the `ECFP`, `MACCS` keys and `PhysChem` descriptors:"
    ]
@@ -13296,14 +13296,14 @@
    "source": [
     "chemprop.predictor.chemprop_fingerprint(\n",
     "    df[config.data.input_column].head(5),\n",
-    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in Qptuna"
+    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in QSARtuna"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of Qptuna, as required. Alternatively the last layer of the FFN can be used as so:"
+    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of QSARtuna, as required. Alternatively the last layer of the FFN can be used as so:"
    ]
   },
   {
@@ -13588,7 +13588,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
+    "QSARtuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
    ]
   },
   {
@@ -13815,7 +13815,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In comparison, Qptuna does not normally transform the data:"
+    "In comparison, QSARtuna does not normally transform the data:"
    ]
   },
   {
@@ -14116,7 +14116,7 @@
    "source": [
     "NB: Please note that outputs have automatically been reversed transformed at inference, back onto the original XC50 scale, as shown by large values outside the log pXC50.\n",
     "\n",
-    "This is the default behaviour of Qptuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
+    "This is the default behaviour of QSARtuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
    ]
   },
   {
@@ -14143,7 +14143,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This will instruct Qptuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
+    "This will instruct QSARtuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
     "\n",
     "Log transformation can also be combined with the PTR transform. In this situation, all user inputs are expected to be on the untransformed scale. For example, if a user wishes to create a PTR model, trained on pXC50 data and a cut-off for pXC50 values of 5 (10um), the following config can be used:"
    ]
@@ -14444,7 +14444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Advanced options for Qptuna runs"
+    "## Advanced options for QSARtuna runs"
    ]
   },
   {
@@ -14458,7 +14458,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
+    "QSARtuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
    ]
   },
   {
@@ -16444,7 +16444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Further visualization of Qptuna runs"
+    "### Further visualization of QSARtuna runs"
    ]
   },
   {
diff --git a/docs/sphinx-builddir/html/notebooks/preprocess_data.html b/docs/sphinx-builddir/html/notebooks/preprocess_data.html
index 7d26ec6..b70a34c 100644
--- a/docs/sphinx-builddir/html/notebooks/preprocess_data.html
+++ b/docs/sphinx-builddir/html/notebooks/preprocess_data.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Preprocessing data for Qptuna &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Preprocessing data for QSARtuna &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../_static/autodoc_pydantic.css" type="text/css" />
@@ -21,8 +21,8 @@
     <script src="../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
-    <link rel="next" title="QPTUNA CLI Tutorial" href="QPTUNA_Tutorial.html" />
-    <link rel="prev" title="QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" href="../README.html" /> 
+    <link rel="next" title="QSARtuna CLI Tutorial" href="QSARtuna_Tutorial.html" />
+    <link rel="prev" title="QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" href="../README.html" />
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -34,7 +34,7 @@
           
           
           <a href="../index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
@@ -47,7 +47,7 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul class="current">
 <li class="toctree-l1"><a class="reference internal" href="../README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1 current"><a class="current reference internal" href="#">Jupyter Notebook: Preprocessing Data for Qptuna</a><ul>
+<li class="toctree-l1 current"><a class="current reference internal" href="#">Jupyter Notebook: Preprocessing Data for QSARtuna</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="#Introduction">Introduction</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#Translate-from-SDF-to-CSV-(if-needed)">Translate from SDF to CSV (if needed)</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#Deal-with-duplicates-(Deduplication)">Deal with duplicates (Deduplication)</a><ul>
@@ -65,19 +65,19 @@
 <li class="toctree-l2"><a class="reference internal" href="#Transform-of-data-inputs">Transform of data inputs</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#Log-transform-of-user-input-data">Log transform of user input data</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#Importance-of-log-transformation">Importance of log transformation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#Qptuna-logarithmic-transformation">Qptuna logarithmic transformation</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#QSARtuna-logarithmic-transformation">QSARtuna logarithmic transformation</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#Performing-data-transform-within-the-Datareader">Performing data transform within the Datareader</a></li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="#Probabilistic-Threshold-Representation-(PTR)-and-experimental-error">Probabilistic Threshold Representation (PTR) and experimental error</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="#Definition-of-the-PTR">Definition of the PTR</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#Qptuna-implementation-of-the-PTR">Qptuna implementation of the PTR</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#QSARtuna-implementation-of-the-PTR">QSARtuna implementation of the PTR</a></li>
 <li class="toctree-l3"><a class="reference internal" href="#Conclusion:-PTR-calculation,-evaluation-of-experimental-reproducability-&amp;-best-practices">Conclusion: PTR calculation, evaluation of experimental reproducability &amp; best practices</a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li class="toctree-l1"><a class="reference internal" href="QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../splitters.html">List of available evaluation splits</a></li>
@@ -89,7 +89,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="../index.html">QPTUNA</a>
+          <a href="../index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -97,7 +97,7 @@
           <div role="navigation" aria-label="Page navigation">
   <ul class="wy-breadcrumbs">
       <li><a href="../index.html" class="icon icon-home" aria-label="Home"></a></li>
-      <li class="breadcrumb-item active">Preprocessing data for Qptuna</li>
+      <li class="breadcrumb-item active">Preprocessing data for QSARtuna</li>
       <li class="wy-breadcrumbs-aside">
             <a href="../_sources/notebooks/preprocess_data.ipynb.txt" rel="nofollow"> View page source</a>
       </li>
@@ -386,12 +386,12 @@
     text-align: unset;
 }
 </style>
-<section id="Preprocessing-data-for-Qptuna">
-<h1>Preprocessing data for Qptuna<a class="headerlink" href="#Preprocessing-data-for-Qptuna" title="Permalink to this heading"></a></h1>
+<section id="Preprocessing-data-for-QSARtuna">
+<h1>Preprocessing data for QSARtuna<a class="headerlink" href="#Preprocessing-data-for-QSARtuna" title="Permalink to this heading"></a></h1>
 <section id="Introduction">
 <h2>Introduction<a class="headerlink" href="#Introduction" title="Permalink to this heading"></a></h2>
 <p>Probably the most important step in using the automated parameter optimization is the preprocessing of the data prior to training the model. Common considerations include how to deal with duplicates SMILES having different read-out values, if and how to split the data into a training and (holdout) test set, and how to prepare input files in a proper way (e.g. transform SDF files into a dataframe with SMILE string- and read-out-columns).</p>
-<p>The Qptuna (<code class="docutils literal notranslate"><span class="pre">Optuna_AZ</span></code>) packages have some built-in functionality to facilitate that process.</p>
+<p>The QSARtuna (<code class="docutils literal notranslate"><span class="pre">Optuna_AZ</span></code>) packages have some built-in functionality to facilitate that process.</p>
 <p>Start with imports.</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[1]:
@@ -462,9 +462,9 @@ <h2>Introduction<a class="headerlink" href="#Introduction" title="Permalink to t
 </section>
 <section id="Translate-from-SDF-to-CSV-(if-needed)">
 <h2>Translate from SDF to CSV (if needed)<a class="headerlink" href="#Translate-from-SDF-to-CSV-(if-needed)" title="Permalink to this heading"></a></h2>
-<p>Qptuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.</p>
+<p>QSARtuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.</p>
 <p>SMILES input is a comma-separated values (CSV) file with a SMILES column and a read-out (response) column. Read-out (response) column can be either numeric values (for regression) or labels (for classification). Note, that labels can be in the form of integer/boolean values - as long as the optimization process is specified as <code class="docutils literal notranslate"><span class="pre">classification</span></code>, they will be translated into nominal data values. SDF files should have the response column provided within the SDF file.</p>
-<p>Data provided in SDF format can (optionally - since Qptuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code.</p>
+<p>Data provided in SDF format can (optionally - since QSARtuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code.</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[3]:
 </pre></div>
@@ -682,8 +682,8 @@ <h2>Deal with duplicates (Deduplication)<a class="headerlink" href="#Deal-with-d
 <p>Let’s assume you have a proper <code class="docutils literal notranslate"><span class="pre">pandas</span></code> dataframe at this stage, with one column for the molecules as SMILES and one read-out column (numeric activity values in this example). Depending on how you obtained your dataset and whether it is already processed, you might have the same molecule present more than once (duplicates), probably with (hopefully slightly) different values. As these pose a potential problem afterwards, it might be wise to use only unique observations, i.e. remove all
 instances of duplicated molecules but one.</p>
 <p>There are different strategies to remove duplicates, which will are outlined below. * <code class="docutils literal notranslate"><span class="pre">KeepFirst()</span></code> and <code class="docutils literal notranslate"><span class="pre">KeepLast()</span></code>: keep the first or last occurrence of each duplicate. * <code class="docutils literal notranslate"><span class="pre">KeepRandom(seed)</span></code>: keep a random observation for each duplicate. Note, that the order of observations is not preserved. Use the <code class="docutils literal notranslate"><span class="pre">seed</span></code> parameter to vary results or to reproduce them. * <code class="docutils literal notranslate"><span class="pre">KeepMin()</span></code> and <code class="docutils literal notranslate"><span class="pre">KeepMax()</span></code>: keep min or max value. * <code class="docutils literal notranslate"><span class="pre">KeepAvg()</span></code>: take the average for all duplicates. *
-<code class="docutils literal notranslate"><span class="pre">KeepMedian()</span></code>: (default in Qptuna) take the median for all duplicates.</p>
-<p>The default deduplication method in Qptuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.</p>
+<code class="docutils literal notranslate"><span class="pre">KeepMedian()</span></code>: (default in QSARtuna) take the median for all duplicates.</p>
+<p>The default deduplication method in QSARtuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.</p>
 <p>Each of the deduplication methods returns a unique version of the stored dataframe.</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[6]:
@@ -1039,7 +1039,7 @@ <h3>Interlude: Compare splitting strategies<a class="headerlink" href="#Interlud
 </section>
 <section id="Transform-of-data-inputs">
 <h2>Transform of data inputs<a class="headerlink" href="#Transform-of-data-inputs" title="Permalink to this heading"></a></h2>
-<p>Qptuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections.</p>
+<p>QSARtuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections.</p>
 </section>
 <section id="Log-transform-of-user-input-data">
 <h2>Log transform of user input data<a class="headerlink" href="#Log-transform-of-user-input-data" title="Permalink to this heading"></a></h2>
@@ -1048,7 +1048,7 @@ <h2>Log transform of user input data<a class="headerlink" href="#Log-transform-o
 <h3>Importance of log transformation<a class="headerlink" href="#Importance-of-log-transformation" title="Permalink to this heading"></a></h3>
 <p>Most algorithms assume numerical co-variates have a Gaussian (normally distributed) probability distribution. In reality, input data may or may not have a normal distribution. Some may have a Gaussian-like distribution (e.g. nearly Gaussian but with outliers or a skew) whilst other may exhibit totally different distribution (e.g. exponential scale). For this reason, superior performance for a wide range of machine learning algorithms is obtained by performing a transformation to user inputs
 and/or output variables to have a Gaussian or Gaussian-like distribution.</p>
-<p>A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of Qptuna in the following example:</p>
+<p>A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of QSARtuna in the following example:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[15]:
 </pre></div>
@@ -1099,9 +1099,9 @@ <h3>Importance of log transformation<a class="headerlink" href="#Importance-of-l
 </div>
 <p>As illustrated in the above plot, the raw data (X axis &amp; histogram at the top) shows a very skewed (heteroscedastic) distribution toward low values. In comparison, the negative log10^6 scaled pXC50 values (y-axis &amp; histogram on the right) exhibits a more normal (homoscedastic) distribution of points. For this example, the log transformation yields a data set that should generate more predictive models.</p>
 </section>
-<section id="Qptuna-logarithmic-transformation">
-<h3>Qptuna logarithmic transformation<a class="headerlink" href="#Qptuna-logarithmic-transformation" title="Permalink to this heading"></a></h3>
-<p>Qptuna implements a ‘ModelDataTransform’ transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:</p>
+<section id="QSARtuna-logarithmic-transformation">
+<h3>QSARtuna logarithmic transformation<a class="headerlink" href="#QSARtuna-logarithmic-transformation" title="Permalink to this heading"></a></h3>
+<p>QSARtuna implements a ‘ModelDataTransform’ transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[16]:
 </pre></div>
@@ -1118,9 +1118,9 @@ <h3>Qptuna logarithmic transformation<a class="headerlink" href="#Qptuna-logarit
     <span class="n">conversion</span><span class="o">=</span><span class="mi">6</span>
 <span class="p">)</span>
 
-<span class="n">comparison</span><span class="p">[</span><span class="s1">&#39;Qptuna pXC50 ModelDataTransform&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">transform</span><span class="o">.</span><span class="n">transform</span><span class="p">(</span><span class="n">comparison</span><span class="p">[</span><span class="s1">&#39;XC50&#39;</span><span class="p">])</span>
+<span class="n">comparison</span><span class="p">[</span><span class="s1">&#39;QSARtuna pXC50 ModelDataTransform&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">transform</span><span class="o">.</span><span class="n">transform</span><span class="p">(</span><span class="n">comparison</span><span class="p">[</span><span class="s1">&#39;XC50&#39;</span><span class="p">])</span>
 
-<span class="n">g</span> <span class="o">=</span> <span class="n">sns</span><span class="o">.</span><span class="n">jointplot</span><span class="p">(</span><span class="n">data</span><span class="o">=</span><span class="n">comparison</span><span class="p">,</span> <span class="n">x</span><span class="o">=</span><span class="s2">&quot;Qptuna pXC50 ModelDataTransform&quot;</span><span class="p">,</span> <span class="n">y</span><span class="o">=</span><span class="s2">&quot;pXC50&quot;</span><span class="p">)</span>
+<span class="n">g</span> <span class="o">=</span> <span class="n">sns</span><span class="o">.</span><span class="n">jointplot</span><span class="p">(</span><span class="n">data</span><span class="o">=</span><span class="n">comparison</span><span class="p">,</span> <span class="n">x</span><span class="o">=</span><span class="s2">&quot;QSARtuna pXC50 ModelDataTransform&quot;</span><span class="p">,</span> <span class="n">y</span><span class="o">=</span><span class="s2">&quot;pXC50&quot;</span><span class="p">)</span>
 <span class="n">g</span><span class="o">.</span><span class="n">plot_marginals</span><span class="p">(</span><span class="n">sns</span><span class="o">.</span><span class="n">rugplot</span><span class="p">,</span> <span class="n">color</span><span class="o">=</span><span class="s2">&quot;crimson&quot;</span><span class="p">,</span> <span class="n">height</span><span class="o">=-</span><span class="mf">.15</span><span class="p">,</span> <span class="n">clip_on</span><span class="o">=</span><span class="kc">False</span><span class="p">,</span> <span class="n">alpha</span><span class="o">=</span><span class="mf">.2</span><span class="p">)</span>
 </pre></div>
 </div>
@@ -1197,7 +1197,7 @@ <h3>Performing data transform within the Datareader<a class="headerlink" href="#
 </div>
 <p>As illustrated, a <code class="docutils literal notranslate"><span class="pre">log_transform_base</span></code> set to perform a Log10, <code class="docutils literal notranslate"><span class="pre">log_transform_negative</span></code>=LogNegative.TRUE, and a <code class="docutils literal notranslate"><span class="pre">log_transform_unit_conversion</span></code> of 6 reproduces the pXC50 conversion we had pre-computed in the file.</p>
 <p>NB: the log transformation is reversed at inference. I.e. only the model is trained with the transformed values, any predictions will be output to the original scale as provided in user input data.</p>
-<p>Qptuna also implements the reverse of the transform using <code class="docutils literal notranslate"><span class="pre">reverse_transform</span></code>, so that users can obtain values on the original scale at inference, like so:</p>
+<p>QSARtuna also implements the reverse of the transform using <code class="docutils literal notranslate"><span class="pre">reverse_transform</span></code>, so that users can obtain values on the original scale at inference, like so:</p>
 <div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[18]:
 </pre></div>
@@ -1245,12 +1245,12 @@ <h3>Definition of the PTR<a class="headerlink" href="#Definition-of-the-PTR" tit
 <p>Response column values (e.g. pXC50) are converted into the ideal y-label probability using cdf with different bioactivity thresholds and standard deviation (SD) values. E.g. a response column of 5.1, would be assigned a PTR of 0.63 given a cutoff of 5.0 and σ (SD) of 0.3. The case when SD is 0 corresponds to the traditional classification at a cutoff scenario.</p>
 <p>PTR hence represents the activity in a framework in-between the classification and regression architecture, with philosophical differences from either approach. Compared to classification, this approach enables better representation of factors increasing/decreasing inactivity. Conversely, one can utilize all data (even delimited/operand/censored data far from a cut-off) at the same time as taking into account the granularity around the cut-off, compared to a conventional regression framework.
 Thereby, PTR combines characteristics from both classification and regression settings.</p>
-<p>NB: Qptuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.</p>
+<p>NB: QSARtuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.</p>
 <p>[1] <a class="reference external" href="https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12">https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12</a></p>
 </section>
-<section id="Qptuna-implementation-of-the-PTR">
-<h3>Qptuna implementation of the PTR<a class="headerlink" href="#Qptuna-implementation-of-the-PTR" title="Permalink to this heading"></a></h3>
-<p>PTR is also easily applied within the Datareader class by specifying the PTR options to the Qptuna datareader. E.g:</p>
+<section id="QSARtuna-implementation-of-the-PTR">
+<h3>QSARtuna implementation of the PTR<a class="headerlink" href="#QSARtuna-implementation-of-the-PTR" title="Permalink to this heading"></a></h3>
+<p>PTR is also easily applied within the Datareader class by specifying the PTR options to the QSARtuna datareader. E.g:</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[19]:
 </pre></div>
@@ -1420,7 +1420,7 @@ <h3>Qptuna implementation of the PTR<a class="headerlink" href="#Qptuna-implemen
 </section>
 <section id="Conclusion:-PTR-calculation,-evaluation-of-experimental-reproducability-&amp;-best-practices">
 <h3>Conclusion: PTR calculation, evaluation of experimental reproducability &amp; best practices<a class="headerlink" href="#Conclusion:-PTR-calculation,-evaluation-of-experimental-reproducability-&-best-practices" title="Permalink to this heading"></a></h3>
-<p>In this section, we next also look at how the PTR within the Qptuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.</p>
+<p>In this section, we next also look at how the PTR within the QSARtuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.</p>
 <p>First we start with imports and define the PTR function using <code class="docutils literal notranslate"><span class="pre">stats.norm.cdf</span></code> from scipy</p>
 <div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[23]:
@@ -1651,9 +1651,9 @@ <h3>Conclusion: PTR calculation, evaluation of experimental reproducability &amp
 </div>
 <div class="output_area stderr docutils container">
 <div class="highlight"><pre>
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.
   warnings.warn(msg, UserWarning)
-/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.
+/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.
   warnings.warn(msg, UserWarning)
 </pre></div></div>
 </div>
@@ -1676,8 +1676,8 @@ <h3>Conclusion: PTR calculation, evaluation of experimental reproducability &amp
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="../README.html" class="btn btn-neutral float-left" title="QPTUNA: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
-        <a href="QPTUNA_Tutorial.html" class="btn btn-neutral float-right" title="QPTUNA CLI Tutorial" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
+        <a href="../README.html" class="btn btn-neutral float-left" title="QSARtuna: QSAR using Optimization for Hyperparameter Tuning (formerly Optuna AZ)" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="QSARtuna_Tutorial.html" class="btn btn-neutral float-right" title="QSARtuna CLI Tutorial" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 
   <hr/>
diff --git a/docs/sphinx-builddir/html/notebooks/preprocess_data.ipynb b/docs/sphinx-builddir/html/notebooks/preprocess_data.ipynb
index 5d586e8..398f9d0 100644
--- a/docs/sphinx-builddir/html/notebooks/preprocess_data.ipynb
+++ b/docs/sphinx-builddir/html/notebooks/preprocess_data.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Preprocessing data for Qptuna"
+    "# Preprocessing data for QSARtuna"
    ]
   },
   {
@@ -15,7 +15,7 @@
     "\n",
     "Probably the most important step in using the automated parameter optimization is the preprocessing of the data prior to training the model. Common considerations include how to deal with duplicates SMILES having different read-out values, if and how to split the data into a training and (holdout) test set, and how to prepare input files in a proper way (e.g. transform SDF files into a dataframe with SMILE string- and read-out-columns).\n",
     "\n",
-    "The Qptuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
+    "The QSARtuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
    ]
   },
   {
@@ -108,11 +108,11 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
+    "QSARtuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
     "\n",
     "SMILES input is a comma-separated values (CSV) file with a SMILES column and a read-out (response) column. Read-out (response) column can be either numeric values (for regression) or labels (for classification). Note, that labels can be in the form of integer/boolean values - as long as the optimization process is specified as `classification`, they will be translated into nominal data values. SDF files should have the response column provided within the SDF file.\n",
     "\n",
-    "Data provided in SDF format can (optionally - since Qptuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
+    "Data provided in SDF format can (optionally - since QSARtuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
    ]
   },
   {
@@ -433,9 +433,9 @@
     "* `KeepRandom(seed)`: keep a random observation for each duplicate. Note, that the order of observations is not preserved. Use the `seed` parameter to vary results or to reproduce them.\n",
     "* `KeepMin()` and `KeepMax()`: keep min or max value.\n",
     "* `KeepAvg()`: take the average for all duplicates.\n",
-    "* `KeepMedian()`: (default in Qptuna) take the median for all duplicates.\n",
+    "* `KeepMedian()`: (default in QSARtuna) take the median for all duplicates.\n",
     "\n",
-    "The default deduplication method in Qptuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
+    "The default deduplication method in QSARtuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
     "\n",
     "Each of the deduplication methods returns a unique version of the stored dataframe."
    ]
@@ -874,7 +874,7 @@
    "metadata": {},
    "source": [
     "## Transform of data inputs  <a class=\"anchor\" id=\"transformation\"></a>\n",
-    "Qptuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
+    "QSARtuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
    ]
   },
   {
@@ -890,7 +890,7 @@
     "\n",
     "Most algorithms assume numerical co-variates have a Gaussian (normally distributed) probability distribution. In reality, input data may or may not have a normal distribution. Some may have a Gaussian-like distribution (e.g. nearly Gaussian but with outliers or a skew) whilst other may exhibit totally different distribution (e.g. exponential scale). For this reason, superior performance for a wide range of machine learning algorithms is obtained by performing a transformation to user inputs and/or output variables to have a Gaussian or Gaussian-like distribution.\n",
     "\n",
-    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of Qptuna in the following example:"
+    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of QSARtuna in the following example:"
    ]
   },
   {
@@ -958,10 +958,10 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
+    "### QSARtuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
     "\n",
     "\n",
-    "Qptuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
+    "QSARtuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
    ]
   },
   {
@@ -1003,9 +1003,9 @@
     "    conversion=6\n",
     ")\n",
     "\n",
-    "comparison['Qptuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
+    "comparison['QSARtuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
     "\n",
-    "g = sns.jointplot(data=comparison, x=\"Qptuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
+    "g = sns.jointplot(data=comparison, x=\"QSARtuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
     "g.plot_marginals(sns.rugplot, color=\"crimson\", height=-.15, clip_on=False, alpha=.2)"
    ]
   },
@@ -1096,7 +1096,7 @@
     "\n",
     "NB: the log transformation is reversed at inference. I.e. only the model is trained with the transformed values, any predictions will be output to the original scale as provided in user input data.\n",
     "\n",
-    "Qptuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
+    "QSARtuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
    ]
   },
   {
@@ -1158,7 +1158,7 @@
     "\n",
     "PTR hence represents the activity in a framework in-between the classification and regression architecture, with philosophical differences from either approach. Compared to classification, this approach enables better representation of factors increasing/decreasing inactivity. Conversely, one can utilize all data (even delimited/operand/censored data far from a cut-off) at the same time as taking into account the granularity around the cut-off, compared to a conventional regression framework. Thereby, PTR combines characteristics from both classification and regression settings.\n",
     "\n",
-    "NB: Qptuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
+    "NB: QSARtuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
     "\n",
     "\n",
     "[1] https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12"
@@ -1168,9 +1168,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna implementation of the PTR\n",
+    "### QSARtuna implementation of the PTR\n",
     "\n",
-    "PTR is also easily applied within the Datareader class by specifying the PTR options to the Qptuna datareader. E.g:"
+    "PTR is also easily applied within the Datareader class by specifying the PTR options to the QSARtuna datareader. E.g:"
    ]
   },
   {
@@ -1392,7 +1392,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In this section, we next also look at how the PTR within the Qptuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
+    "In this section, we next also look at how the PTR within the QSARtuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
     "\n",
     "First we start with imports and define the PTR function using `stats.norm.cdf` from scipy"
    ]
@@ -1637,9 +1637,9 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n"
      ]
     },
diff --git a/docs/sphinx-builddir/html/optunaz.config.html b/docs/sphinx-builddir/html/optunaz.config.html
index 743ee58..24b3fd3 100644
--- a/docs/sphinx-builddir/html/optunaz.config.html
+++ b/docs/sphinx-builddir/html/optunaz.config.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz.config package &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.config package &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -32,7 +32,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -45,8 +45,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -58,7 +58,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -2991,7 +2991,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this
 <em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">optunaz.config.optconfig.</span></span><span class="sig-name descname"><span class="pre">ChemPropSearch_Parameter_Level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/config/optconfig.html#ChemPropSearch_Parameter_Level"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.config.optconfig.ChemPropSearch_Parameter_Level" title="Permalink to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <dl class="simple">
-<dt><cite>Qptuna</cite> implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space</dt><dd><p>to optimise. Increasing levels correspond to increasing the search space.</p>
+<dt><cite>QSARtuna</cite> implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space</dt><dd><p>to optimise. Increasing levels correspond to increasing the search space.</p>
 </dd>
 </dl>
 <dl class="py attribute">
diff --git a/docs/sphinx-builddir/html/optunaz.html b/docs/sphinx-builddir/html/optunaz.html
index 6ddfc4d..7ea00e3 100644
--- a/docs/sphinx-builddir/html/optunaz.html
+++ b/docs/sphinx-builddir/html/optunaz.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>optunaz package &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz package &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -32,7 +32,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -45,8 +45,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
@@ -58,7 +58,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
@@ -1349,7 +1349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this
 returns probability of class True (the second class)
 instead of just a binary value.</p>
 <p>Returns: 1d numpy array, with numpy.nan for invalid SMILES.</p>
-<p>Deprecated, use ‘QptunaModel.predict_from_smiles()’ instead.</p>
+<p>Deprecated, use ‘QSARtunaModel.predict_from_smiles()’ instead.</p>
 </dd></dl>
 
 <dl class="py function">
@@ -1360,14 +1360,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this
 returns probability of class True (the second class)
 instead of just a binary value.</p>
 <p>This function will become a method of the predictive model.</p>
-<p>Deprecated, use ‘QptunaModel.predict_from_smiles()’ instead.</p>
+<p>Deprecated, use ‘QSARtunaModel.predict_from_smiles()’ instead.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="optunaz.model_writer.add_predict_from_smiles">
 <span class="sig-prename descclassname"><span class="pre">optunaz.model_writer.</span></span><span class="sig-name descname"><span class="pre">add_predict_from_smiles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">descriptor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/model_writer.html#add_predict_from_smiles"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.model_writer.add_predict_from_smiles" title="Permalink to this definition"></a></dt>
 <dd><p>Adds method ‘predict_from_smiles’ to a predictive model.</p>
-<p>Deprecated, use ‘QptunaModel.predict_from_smiles()’ instead.</p>
+<p>Deprecated, use ‘QSARtunaModel.predict_from_smiles()’ instead.</p>
 </dd></dl>
 
 <dl class="py class">
@@ -1411,42 +1411,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this
 </dd></dl>
 
 <dl class="py class">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">optunaz.model_writer.</span></span><span class="sig-name descname"><span class="pre">QptunaModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">predictor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#optunaz.model_writer.Predictor" title="optunaz.model_writer.Predictor"><span class="pre">Predictor</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">descriptor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#optunaz.descriptors.Avalon" title="optunaz.descriptors.Avalon"><span class="pre">Avalon</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ECFP" title="optunaz.descriptors.ECFP"><span class="pre">ECFP</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ECFP_counts" title="optunaz.descriptors.ECFP_counts"><span class="pre">ECFP_counts</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.MACCS_keys" title="optunaz.descriptors.MACCS_keys"><span class="pre">MACCS_keys</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.PrecomputedDescriptorFromFile" title="optunaz.descriptors.PrecomputedDescriptorFromFile"><span class="pre">PrecomputedDescriptorFromFile</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.UnscaledPhyschemDescriptors" title="optunaz.descriptors.UnscaledPhyschemDescriptors"><span class="pre">UnscaledPhyschemDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.UnscaledJazzyDescriptors" title="optunaz.descriptors.UnscaledJazzyDescriptors"><span class="pre">UnscaledJazzyDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ScaledDescriptor" title="optunaz.descriptors.ScaledDescriptor"><span class="pre">ScaledDescriptor</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.PhyschemDescriptors" title="optunaz.descriptors.PhyschemDescriptors"><span class="pre">PhyschemDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.JazzyDescriptors" title="optunaz.descriptors.JazzyDescriptors"><span class="pre">JazzyDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.CompositeDescriptor" title="optunaz.descriptors.CompositeDescriptor"><span class="pre">CompositeDescriptor</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.SmilesFromFile" title="optunaz.descriptors.SmilesFromFile"><span class="pre">SmilesFromFile</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.SmilesAndSideInfoFromFile" title="optunaz.descriptors.SmilesAndSideInfoFromFile"><span class="pre">SmilesAndSideInfoFromFile</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="optunaz.config.html#optunaz.config.ModelMode" title="optunaz.config.ModelMode"><span class="pre">ModelMode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.ModelDataTransform" title="optunaz.utils.preprocessing.transform.ModelDataTransform"><span class="pre">ModelDataTransform</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_transform</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.VectorFromColumn" title="optunaz.utils.preprocessing.transform.VectorFromColumn"><span class="pre">VectorFromColumn</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.ZScales" title="optunaz.utils.preprocessing.transform.ZScales"><span class="pre">ZScales</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NoneType</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">Dict</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/model_writer.html#QptunaModel"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.model_writer.QptunaModel" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">optunaz.model_writer.</span></span><span class="sig-name descname"><span class="pre">QSARtunaModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">predictor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#optunaz.model_writer.Predictor" title="optunaz.model_writer.Predictor"><span class="pre">Predictor</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">descriptor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#optunaz.descriptors.Avalon" title="optunaz.descriptors.Avalon"><span class="pre">Avalon</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ECFP" title="optunaz.descriptors.ECFP"><span class="pre">ECFP</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ECFP_counts" title="optunaz.descriptors.ECFP_counts"><span class="pre">ECFP_counts</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.MACCS_keys" title="optunaz.descriptors.MACCS_keys"><span class="pre">MACCS_keys</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.PrecomputedDescriptorFromFile" title="optunaz.descriptors.PrecomputedDescriptorFromFile"><span class="pre">PrecomputedDescriptorFromFile</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.UnscaledPhyschemDescriptors" title="optunaz.descriptors.UnscaledPhyschemDescriptors"><span class="pre">UnscaledPhyschemDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.UnscaledJazzyDescriptors" title="optunaz.descriptors.UnscaledJazzyDescriptors"><span class="pre">UnscaledJazzyDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.ScaledDescriptor" title="optunaz.descriptors.ScaledDescriptor"><span class="pre">ScaledDescriptor</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.PhyschemDescriptors" title="optunaz.descriptors.PhyschemDescriptors"><span class="pre">PhyschemDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.JazzyDescriptors" title="optunaz.descriptors.JazzyDescriptors"><span class="pre">JazzyDescriptors</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.CompositeDescriptor" title="optunaz.descriptors.CompositeDescriptor"><span class="pre">CompositeDescriptor</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.SmilesFromFile" title="optunaz.descriptors.SmilesFromFile"><span class="pre">SmilesFromFile</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#optunaz.descriptors.SmilesAndSideInfoFromFile" title="optunaz.descriptors.SmilesAndSideInfoFromFile"><span class="pre">SmilesAndSideInfoFromFile</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="optunaz.config.html#optunaz.config.ModelMode" title="optunaz.config.ModelMode"><span class="pre">ModelMode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.ModelDataTransform" title="optunaz.utils.preprocessing.transform.ModelDataTransform"><span class="pre">ModelDataTransform</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_transform</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.VectorFromColumn" title="optunaz.utils.preprocessing.transform.VectorFromColumn"><span class="pre">VectorFromColumn</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="optunaz.utils.preprocessing.html#optunaz.utils.preprocessing.transform.ZScales" title="optunaz.utils.preprocessing.transform.ZScales"><span class="pre">ZScales</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NoneType</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">Dict</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/model_writer.html#QSARtunaModel"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel" title="Permalink to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.predictor">
-<span class="sig-name descname"><span class="pre">predictor</span></span><a class="headerlink" href="#optunaz.model_writer.QptunaModel.predictor" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.predictor">
+<span class="sig-name descname"><span class="pre">predictor</span></span><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.predictor" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.descriptor">
-<span class="sig-name descname"><span class="pre">descriptor</span></span><a class="headerlink" href="#optunaz.model_writer.QptunaModel.descriptor" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.descriptor">
+<span class="sig-name descname"><span class="pre">descriptor</span></span><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.descriptor" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><a class="headerlink" href="#optunaz.model_writer.QptunaModel.mode" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.mode">
+<span class="sig-name descname"><span class="pre">mode</span></span><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.mode" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QptunaModel.transform" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.transform" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.aux_transform">
-<span class="sig-name descname"><span class="pre">aux_transform</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QptunaModel.aux_transform" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.aux_transform">
+<span class="sig-name descname"><span class="pre">aux_transform</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.aux_transform" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.metadata">
-<span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QptunaModel.metadata" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.metadata">
+<span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.metadata" title="Permalink to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
-<dt class="sig sig-object py" id="optunaz.model_writer.QptunaModel.predict_from_smiles">
-<span class="sig-name descname"><span class="pre">predict_from_smiles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smiles</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explain</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'default'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/model_writer.html#QptunaModel.predict_from_smiles"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.model_writer.QptunaModel.predict_from_smiles" title="Permalink to this definition"></a></dt>
+<dt class="sig sig-object py" id="optunaz.model_writer.QSARtunaModel.predict_from_smiles">
+<span class="sig-name descname"><span class="pre">predict_from_smiles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smiles</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explain</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'default'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/optunaz/model_writer.html#QSARtunaModel.predict_from_smiles"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#optunaz.model_writer.QSARtunaModel.predict_from_smiles" title="Permalink to this definition"></a></dt>
 <dd><p>Returns model predictions for the input SMILES strings.</p>
 <p>If some input smiles are invalid for the descriptor,
 in which case the descriptor returns None,
diff --git a/docs/sphinx-builddir/html/optunaz.utils.enums.html b/docs/sphinx-builddir/html/optunaz.utils.enums.html
index fb3147d..477d9ec 100644
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@@ -32,7 +32,7 @@
           
           
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-            QPTUNA
+            QSARtuna
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@@ -45,8 +45,8 @@
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 <ul>
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-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
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-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
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diff --git a/docs/sphinx-builddir/html/optunaz.utils.html b/docs/sphinx-builddir/html/optunaz.utils.html
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-  <title>optunaz.utils package &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils package &mdash; QSARtuna 2.7.11 documentation</title>
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@@ -32,7 +32,7 @@
           
           
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-            QPTUNA
+            QSARtuna
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@@ -45,8 +45,8 @@
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 <ul>
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
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-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
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diff --git a/docs/sphinx-builddir/html/optunaz.utils.preprocessing.html b/docs/sphinx-builddir/html/optunaz.utils.preprocessing.html
index c507fb8..d6c8525 100644
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-  <title>optunaz.utils.preprocessing package &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>optunaz.utils.preprocessing package &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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@@ -32,7 +32,7 @@
           
           
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+            QSARtuna
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@@ -45,8 +45,8 @@
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 <ul>
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-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
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-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
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+  <title>Python Module Index &mdash; QSARtuna 2.7.11 documentation</title>
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       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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@@ -34,7 +34,7 @@
           
           
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+            QSARtuna
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@@ -47,8 +47,8 @@
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-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
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-          <a href="index.html">QPTUNA</a>
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diff --git a/docs/sphinx-builddir/html/search.html b/docs/sphinx-builddir/html/search.html
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+  <title>Search &mdash; QSARtuna 2.7.11 documentation</title>
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-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1"><a class="reference internal" href="splitters.html">List of available evaluation splits</a></li>
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-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
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"functoinail": 5, "probabilist": [5, 6], "random": [5, 6, 12], "forest": 5, "prf": 5, "interlud": [5, 6], "cautionari": 5, "advic": 5, "y": 5, "respons": 5, "column": 5, "valid": 5, "chemprop": 5, "simpl": 5, "separ": 5, "shallow": 5, "method": 5, "default": 5, "behavior": 5, "turn": 5, "mpnn": 5, "hyperopt": 5, "within": [5, 6], "functionail": 5, "veri": 5, "larg": 5, "comput": 5, "cost": 5, "A": 5, "note": 5, "search": 5, "space": 5, "side": 5, "inform": 5, "multi": 5, "task": 5, "learn": 5, "mtl": 5, "combin": 5, "onli": 5, "recommend": 5, "long": 5, "time": 5, "probabl": 5, "calibr": 5, "classif": 5, "uncertainti": 5, "estim": 5, "vennab": 5, "ensembl": 5, "dropout": 5, "explain": [5, 7], "shap": 5, "interpret": 5, "fingerprint": 5, "encod": 5, "latent": 5, "represent": [5, 6], "log": [5, 6], "transform": [5, 6, 11], "object": [5, 7], "priorit": 5, "perform": [5, 6], "standard": 5, "deviat": 5, "further": 5, "introduct": 6, "translat": 6, "sdf": 6, "csv": 6, "need": 6, "deal": 6, "dedupl": [6, 11], "compar": 6, "differ": 6, "unif": 6, "strategi": 6, "tempor": [6, 12], "stratifi": [6, 12], "scaffold": 6, "input": 6, "user": 6, "import": 6, "logarithm": 6, "dataread": [6, 7], "threshold": 6, "ptr": 6, "experiment": 6, "error": 6, "definit": 6, "implement": 6, "conclus": 6, "calcul": 6, "evalu": [6, 7], "reproduc": 6, "practic": 6, "packag": [7, 8, 9, 10, 11], "subpackag": [7, 9], "submodul": [7, 8, 9, 10, 11], "builder": 7, "modul": [7, 8, 9, 10, 11], "metirc": 7, "model_writ": 7, "optbuild": 7, "predict": 7, "schemagen": 7, "three_step_opt_build_merg": 7, "content": [7, 8, 9, 10, 11], "config": 8, "build_from_opt": 8, "buildconfig": 8, "optconfig": 8, "util": [9, 10, 11], "files_path": 9, "load_json": 9, "mlflow": 9, "schema": 9, "track": 9, "enum": 10, "building_configuration_enum": 10, "configuration_enum": 10, "interface_enum": 10, "model_runner_enum": 10, "objective_enum": 10, "optimization_configuration_enum": 10, "prediction_configuration_enum": 10, "return_values_enum": 10, "visualization_enum": 10, "splitter": [11, 12], "predefin": 12, "scaffoldsplit": 12}, "envversion": {"sphinx.domains.c": 2, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 6, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "nbsphinx": 4, "sphinx.ext.todo": 2, "sphinx.ext.viewcode": 1, "sphinx": 56}})
\ No newline at end of file
diff --git a/docs/sphinx-builddir/html/splitters.html b/docs/sphinx-builddir/html/splitters.html
index bc7e685..f7da3ed 100644
--- a/docs/sphinx-builddir/html/splitters.html
+++ b/docs/sphinx-builddir/html/splitters.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Available splitters &mdash; QPTUNA 2.7.11 documentation</title>
+  <title>Available splitters &mdash; QSARtuna 2.7.11 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/autodoc_pydantic.css" type="text/css" />
@@ -33,7 +33,7 @@
           
           
           <a href="index.html" class="icon icon-home">
-            QPTUNA
+            QSARtuna
           </a>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -46,8 +46,8 @@
               <p class="caption" role="heading"><span class="caption-text">Documentation:</span></p>
 <ul class="current">
 <li class="toctree-l1"><a class="reference internal" href="README.html">Intro and Quick Start</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for Qptuna</a></li>
-<li class="toctree-l1"><a class="reference internal" href="notebooks/QPTUNA_Tutorial.html">Jupyter Notebook: Qptuna CLI Tutorial</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/preprocess_data.html">Jupyter Notebook: Preprocessing Data for QSARtuna</a></li>
+<li class="toctree-l1"><a class="reference internal" href="notebooks/QSARtuna_Tutorial.html">Jupyter Notebook: QSARtuna CLI Tutorial</a></li>
 <li class="toctree-l1"><a class="reference internal" href="algorithms.html">List of available ML algorithms</a></li>
 <li class="toctree-l1"><a class="reference internal" href="descriptors.html">List of available molecular descriptors</a></li>
 <li class="toctree-l1 current"><a class="current reference internal" href="#">List of available evaluation splits</a><ul>
@@ -66,7 +66,7 @@
 
     <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
           <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
-          <a href="index.html">QPTUNA</a>
+          <a href="index.html">QSARtuna</a>
       </nav>
 
       <div class="wy-nav-content">
diff --git a/docs/sphinx-source/conf.py b/docs/sphinx-source/conf.py
index 78d8631..a5f89fe 100644
--- a/docs/sphinx-source/conf.py
+++ b/docs/sphinx-source/conf.py
@@ -17,7 +17,7 @@
 
 # -- Project information -----------------------------------------------------
 
-project = 'QPTUNA'
+project = 'QSARtuna'
 copyright = '2023, AstraZeneca'
 author = 'MAI'
 
diff --git a/docs/sphinx-source/index.rst b/docs/sphinx-source/index.rst
index 714e991..bdf92b1 100644
--- a/docs/sphinx-source/index.rst
+++ b/docs/sphinx-source/index.rst
@@ -3,10 +3,10 @@
    You can adapt this file completely to your liking, but it should at least
    contain the root `toctree` directive.
 
-Welcome to QPTUNA Documentation!
+Welcome to QSARtuna Documentation!
 =====================================
 
-Welcome to QPTUNA: QSAR using Optimization for Hyperparameter Tuning.
+Welcome to QSARtuna: QSAR using Optimization for Hyperparameter Tuning.
 
 Build QSAR models with hyperparameters optimized by `Optuna <https://optuna.org/>`_.
 
@@ -15,8 +15,8 @@ Build QSAR models with hyperparameters optimized by `Optuna <https://optuna.org/
    :caption: Documentation:
 
    Intro and Quick Start <README.md>
-   Jupyter Notebook: Preprocessing Data for Qptuna <notebooks/preprocess_data.ipynb>
-   Jupyter Notebook: Qptuna CLI Tutorial <notebooks/QPTUNA_Tutorial.ipynb>
+   Jupyter Notebook: Preprocessing Data for QSARtuna <notebooks/preprocess_data.ipynb>
+   Jupyter Notebook: QSARtuna CLI Tutorial <notebooks/QSARtuna_Tutorial.ipynb>
    List of available ML algorithms <algorithms.rst>
    List of available molecular descriptors <descriptors.rst>
    List of available evaluation splits <splitters.rst>
@@ -28,4 +28,4 @@ Development
 * `Test coverage <_static/pytest/coverage/index.html>`_
 * `Source code (GitHub) <https://github.com/AZU-RDIT/optuna_az/>`_
 * `Issues (Jira) <https://jira.rd.astrazeneca.net/browse/OPTUNA/>`_
-* `Public release (3.0.0)  <https://github.com/MolecularAI/Qptuna/>`_
\ No newline at end of file
+* `Public release (3.0.0)  <https://github.com/MolecularAI/QSARtuna/>`_
\ No newline at end of file
diff --git a/notebooks/QPTUNA_Tutorial.ipynb b/notebooks/QPTUNA_Tutorial.ipynb
index 6979b11..8b217c6 100644
--- a/notebooks/QPTUNA_Tutorial.ipynb
+++ b/notebooks/QPTUNA_Tutorial.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# QPTUNA CLI Tutorial"
+    "# QSARtuna CLI Tutorial"
    ]
   },
   {
@@ -18,9 +18,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This tutorial is intended to provide a new user with the necessary background to start using Qptuna through a command line interface (CLI).\n",
+    "This tutorial is intended to provide a new user with the necessary background to start using QSARtuna through a command line interface (CLI).\n",
     "\n",
-    "A separate tutorial is available describing the use of the Qptuna GUI."
+    "A separate tutorial is available describing the use of the QSARtuna GUI."
    ]
   },
   {
@@ -34,9 +34,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
+    "QSARtuna is a python package to automate the model building process for *REINVENT*. These models can use a variety of algorithms to fit to your input data and most of them have one or more so-called hyper-parameters (e.g. the maximum number of trees using a *Random Forest* or the C parameter in SVRs, controlling the influence of every support vector).\n",
     "\n",
-    "For both regression and classification tasks, QPTUNA allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
+    "For both regression and classification tasks, QSARtuna allows you to specify input data for which the optimal hyper-parameters and a model can obtained automatically. If you want to get an idea on how the package is structured, read on otherwise you might want to skip it and  The following examples should give you an idea how.\n"
    ]
   },
   {
@@ -50,7 +50,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna is structured around three steps:\n",
+    "QSARtuna is structured around three steps:\n",
     "1. **Hyperparameter Optimization:** \n",
     "    Train many models with different parameters using Optuna.\n",
     "    Only the training dataset is used here. \n",
@@ -76,9 +76,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "To use QPTUNA from Jupyter Notebook, install it with:\n",
+    "To use QSARtuna from Jupyter Notebook, install it with:\n",
     "```\n",
-    "python -m pip install http://pages.scp.astrazeneca.net/mai/qptuna/releases/Qptuna_latest.tar.gz\n",
+    "python -m pip install http://pages.scp.astrazeneca.net/mai/qsartuna/releases/QSARtuna_latest.tar.gz\n",
     "```"
    ]
   },
@@ -91,7 +91,7 @@
     "\n",
     "Training dataset is a CSV file. It has SMILES strings in a column named \"canonical\". It has the value that we will try to predict in column \"molwt\".\n",
     "\n",
-    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QPTUNA to split it into train and test (holdout) datasets, see the next section."
+    "This example has train and test (holdout) dataset ready. If you have single dataset and would like QSARtuna to split it into train and test (holdout) datasets, see the next section."
    ]
   },
   {
@@ -142,7 +142,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA configuration can be read from a JSON file or created in Python. Here we create it in Python."
+    "QSARtuna configuration can be read from a JSON file or created in Python. Here we create it in Python."
    ]
   },
   {
@@ -164,7 +164,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
       "  from .autonotebook import tqdm as notebook_tqdm\n"
      ]
     }
@@ -359,17 +359,17 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.731e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,452] Trial 54 finished with value: -437.4551843552628 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0988827083418571, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.728e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,513] Trial 55 finished with value: -437.7905045218911 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.10275551704677868, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 8.093e+01, tolerance: 2.450e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 9.647e+01, tolerance: 2.262e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 7.442e+01, tolerance: 2.313e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:38,588] Trial 56 finished with value: -460.9949341873208 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02258838612145872, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
       "[I 2024-02-15 17:30:38,673] Trial 57 finished with value: -437.2063895411025 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.001303005653721337, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 11 with value: -359.5346503101038.\n",
@@ -797,7 +797,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QPTUNA supports three splitting strategies: random, temporal and stratified. \n",
+    "QSARtuna can split data into train and test (holdout) datasets. To do so, send all data in as training_dataset_file, and choose a splitting strategy. Currently QSARtuna supports three splitting strategies: random, temporal and stratified. \n",
     "\n",
     "Random strategy splits data randomly, taking a specified fraction of observations to be test dataset. \n",
     "\n",
@@ -817,7 +817,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "All the algorithms QPTUNA supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QPTUNA provides several strategies to remove duplicates:\n",
+    "All the algorithms QSARtuna supports do not work with duplicates. Duplicates can come from multiple measurements for the same compound, or from the fact that the molecular descriptors we use are all disregard stereochemistry, so even if compounds are different, descriptors make them into duplicates. QSARtuna provides several strategies to remove duplicates:\n",
     "* keep median - factors experimental deviation using all replicates into one median value (robust to outliers - recommended)\n",
     "* keep average - use all experimental data acorss all replicates (less robust to outliers vs. median)\n",
     "* keep first / keep last - when the first or the last measurement is the trusted one\n",
@@ -885,15 +885,15 @@
      "text": [
       "[I 2024-02-15 17:30:42,956] A new study created in memory with name: my_study_stratified_split\n",
       "[I 2024-02-15 17:30:42,992] A new study created in memory with name: study_name_0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/joblib/memory.py:655: JobLibCollisionWarning: Possible name collisions between functions 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:-1) and 'calculate_from_smi' (/Users/kljk345/PycharmProjects/optuna_az/optunaz/descriptors.py:172)\n",
       "  return self._cached_call(args, kwargs)[0]\n",
       "[I 2024-02-15 17:30:43,100] Trial 0 finished with value: -1916.9080190588304 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.6455264533858698, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
       "[I 2024-02-15 17:30:43,165] Trial 1 finished with value: -2756.046839500092 and parameters: {'algorithm_name': 'PLSRegression', 'PLSRegression_algorithm_hash': '9f2f76e479633c0bf18cf2912fed9eda', 'n_components': 2, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 0 with value: -1916.9080190588304.\n",
@@ -1052,7 +1052,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, QPTUNA uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
+    "By default, QSARtuna uses `neg_mean_squared_error` for regression and `roc_auc` for classification. It is possible to change to other scoring functions that supported by scikit-learn (https://scikit-learn.org/stable/modules/model_evaluation.html) amongst others:"
    ]
   },
   {
@@ -1189,11 +1189,11 @@
       "[I 2024-02-15 17:30:50,908] Trial 12 finished with value: 0.3125909835602004 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.2601024383222263, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:50,962] Trial 13 finished with value: 0.35938304159920104 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.704926958538193, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,047] Trial 14 finished with value: -0.139217147681443 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 5, 'n_estimators': 7, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.831e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 5.012e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 4.308e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:51,100] Trial 15 finished with value: -0.3520572381552265 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.003736146475899149, 'descriptor': '{\"name\": \"MACCS_keys\", \"parameters\": {}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:51,156] Trial 16 finished with value: 0.3097224153934907 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 1.3643850817675436, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1250,11 +1250,11 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.208e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 2.075e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.665e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:52,349] Trial 38 finished with value: 0.33582943996366277 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.03037397374709805, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:52,441] Trial 39 finished with value: -0.014200255758600178 and parameters: {'algorithm_name': 'RandomForestRegressor', 'RandomForestRegressor_algorithm_hash': 'f1ac01e1bba332215ccbd0c29c9ac3c3', 'max_depth': 12, 'n_estimators': 6, 'max_features': <RandomForestMaxFeatures.AUTO: 'auto'>, 'descriptor': '{\"name\": \"ECFP\", \"parameters\": {\"radius\": 3, \"nBits\": 2048, \"returnRdkit\": false}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
@@ -1303,11 +1303,11 @@
       "[I 2024-02-15 17:30:54,404] Trial 76 finished with value: 0.8203032617778302 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.02814913529858031, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,453] Trial 77 finished with value: 0.8203033764469106 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.028018087885969566, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
       "[I 2024-02-15 17:30:54,506] Trial 78 finished with value: 0.8203229095425186 and parameters: {'algorithm_name': 'Ridge', 'Ridge_algorithm_hash': 'cfa1990d5153c8812982f034d788d7ee', 'alpha': 0.005685911509939887, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 9 with value: 0.8415543537460097.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.109e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.002e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.165e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n"
      ]
     },
@@ -1316,11 +1316,11 @@
      "output_type": "stream",
      "text": [
       "[I 2024-02-15 17:30:54,617] Trial 79 finished with value: 0.8611747184538611 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.00427216024040911, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 79 with value: 0.8611747184538611.\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.220e+02, tolerance: 4.977e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 3.321e+02, tolerance: 4.782e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:678: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.497e+02, tolerance: 4.906e+01\n",
       "  model = cd_fast.enet_coordinate_descent(\n",
       "[I 2024-02-15 17:30:54,731] Trial 80 finished with value: 0.8613400144535142 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.02833136367189578, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 80 with value: 0.8613400144535142.\n",
       "[I 2024-02-15 17:30:54,843] Trial 81 finished with value: 0.8869607357185316 and parameters: {'algorithm_name': 'Lasso', 'Lasso_algorithm_hash': '5457f609662e44f04dcc9423066d2f58', 'alpha': 0.0008522399475568362, 'descriptor': '{\"name\": \"ECFP_counts\", \"parameters\": {\"radius\": 3, \"useFeatures\": true, \"nBits\": 2048}}'}. Best is trial 81 with value: 0.8869607357185316.\n",
@@ -1387,7 +1387,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Various algorithms are available in Qptuna:"
+    "Various algorithms are available in QSARtuna:"
    ]
   },
   {
@@ -1445,13 +1445,13 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in Qptuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
+    "PRF is a modification of the long-established Random Forest (RF) algorithm and takes into account uncertainties in features and/or labels (though only uncertainty in labels are currently implemented in QSARtuna), which was first described in[1]. It can be seen as a probabilistic method to factor experimental uncertainty during training, and is considered a hybrid between regression and classification algorithms.\n",
     "\n",
     "In more detail; PRF treats labels as probability distribution functions [PDFs] (denoted as `∆y`), rather than deterministic quantities. In comparison, the traditional RF uses discrete variables for activity (binary y-labels, also referred to as `y`) from the discretised bioactivity scale defining active/inactive sets. \n",
     "\n",
-    "PTR integration was added to Qptuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
+    "PTR integration was added to QSARtuna to afford this probabilistic approach towards modelling, and is particularly useful combined with the PTR (See the preprocessing notebook for details). In this combination, PRF takes as input real-valued probabilities (similar to regression), from a Probabilistic Threshold Representation (PTR). However, similar to classification algorithms, PRF outputs the probability of activity for the active class.\n",
     "\n",
-    "Note that Qptuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
+    "Note that QSARtuna runs the PRFClassifier in a regression setting, since the model only outputs class liklihood membership based on `∆y`\n",
     "\n",
     "[1] https://iopscience.iop.org/article/10.3847/1538-3881/aaf101/meta\n",
     "\n",
@@ -1498,7 +1498,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Note that Qptuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
+    "Note that QSARtuna is run in regression mode (`ModelMode.REGRESSION`), as outputs from the algorithm are always continuous values.\n",
     "\n",
     "Next we can run the PRF/PTR study:"
    ]
@@ -1632,7 +1632,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from Qptuna:"
+    "N.B It is not possible to train on response column values outside the likelihood for y-label memberships (ranging from 0-1), as expected for `∆y`. Doing so will result in the following error from QSARtuna:"
    ]
   },
   {
@@ -1648,7 +1648,7 @@
       "[I 2024-02-15 17:31:35,748] A new study created in memory with name: study_name_0\n",
       "[W 2024-02-15 17:31:35,749] Trial 0 failed with parameters: {} because of the following error: ValueError('PRFClassifier supplied but response column outside [0.0-1.0] acceptable range. Response max: 9.7, response min: 5.3 ').\n",
       "Traceback (most recent call last):\n",
-      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
+      "  File \"/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/optuna/study/_optimize.py\", line 200, in _run_trial\n",
       "    value_or_values = func(trial)\n",
       "  File \"/Users/kljk345/PycharmProjects/optuna_az/optunaz/objective.py\", line 124, in __call__\n",
       "    self._validate_algos()\n",
@@ -1717,7 +1717,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "QPTUNA has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
+    "QSARtuna has the functionaility to train `ChemProp` deep learning models. These are message passing neural networks (MPNNs) based on a graph representation of training molecules. They are considered by many to offer the state-of-the-art approach for property prediction.\n",
     "\n",
     "`ChemProp` was first described in the paper Analyzing Learned Molecular Representations for Property Prediction: https://pubs.acs.org/doi/full/10.1021/acs.jcim.9b00237\n",
     "\n",
@@ -1779,25 +1779,25 @@
       "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 59.407933 on epoch 1\n",
       "Model 0 best validation rmse = 102.010993 on epoch 4\n",
@@ -1912,23 +1912,23 @@
      "text": [
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 97.581963 on epoch 0\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -1937,7 +1937,7 @@
       "\tSeed 0 ==> test rmse = nan\n",
       "Overall test rmse = nan +/- nan\n",
       "Elapsed time = 0:00:04\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "Model 0 best validation rmse = 67.110851 on epoch 4\n",
       "Model 0 provided with no test set, no metric evaluation will be performed.\n",
@@ -2063,9 +2063,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `Qptuna`).\n",
+    "You may safely ignore `ChemProp` warnings such as `Model 0 provided with no test set, no metric evaluation will be performed`, `\"rmse = nan\"` and `1-fold cross validation`, as they are information prompts printed from `ChemProp` due to some (deactivated) CV functionaility (ChemProp can perform it's own cross validation - details for this are still printed despite its deactivation within `QSARtuna`).\n",
     "\n",
-    "NB: Qptuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
+    "NB: QSARtuna will first trial the sensible defaults for the MPNN architecture (where possible given the user config). This is communicated to the user, e.g. see the output which advises:\n",
     "\n",
     "`A new study created in memory with name: study_name_0\n",
     "INFO:root:Enqueued ChemProp manual trial with sensible defaults: {'activation': 'ReLU', 'aggregation': 'mean', 'aggregation_norm': 100, 'batch_size': 50, 'depth': 3, 'dropout': 0.0, 'features_generator': 'none', 'ffn_hidden_size': 300, 'ffn_num_layers': 3, 'final_lr_ratio_exp': -1, 'hidden_size': 300, 'init_lr_ratio_exp': -1, 'max_lr_exp': -3, 'warmup_epochs_ratio': 0.1, 'algorithm_name': 'ChemPropRegressor'}`.\n",
@@ -2084,7 +2084,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "By default, `Qptuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
+    "By default, `QSARtuna` separates `ChemProp` from the other shallow methods using the `split_chemprop` flag. When this setting is set, the user must specify the number of `ChemProp` trials using the `n_chemprop_trials` flag if more than 1 (default) trial is desired:"
    ]
   },
   {
@@ -2135,7 +2135,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
+    "QSARtuna optimises all aspects of the ChemProp architecture when using ChemPropRegressor or ChemPropClassifier, however, users can activate the [original hyperparameter-optimization implementation](https://github.com/chemprop/chemprop#hyperparameter-optimization) in the `ChemProp` package, which performs automated Bayesian hyperparameter optimization using the `Hyperopt` package within each trial, at large computational cost.\n",
     "\n",
     "NB: The principal way for users to expand and perform more advanced runs is to extend the available non-network hyperparameters, such as the `features_generator` option or e.g. to trial differnt side information weighting (if side information is available).\n",
     "\n",
@@ -2190,9 +2190,9 @@
     "\n",
     "#### A note on MPNN Hyperopt search space\n",
     "\n",
-    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `Qptuna`; Instead of using pre-defined search spaces as in the original package, `Qptuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
+    "`ChemProp` models trained using Hyperopt use the [original implementation](https://chemprop.readthedocs.io/en/latest/hyperopt.html), but one key difference is the `search_parameter_level` setting created for `QSARtuna`; Instead of using pre-defined search spaces as in the original package, `QSARtuna` can (and will by the default since `search_parameter_level`=`auto` unless changed) alter the space depending on the characteristics of user input data. For example, no. training set compounds, hyperparameter trials (`num_iters`) & epochs (`epochs`) are used by the `auto` setting to ensure search spaces are not too large for limited data/epochs, and _vice-versa_, an extensive search space is trailed when applicable.\n",
     "\n",
-    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [Qptuna documentation](https://pages.scp.astrazeneca.net/mai/qptuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
+    "N.B: Users can also manually define `Hyperopt` search spaces by altering `search_parameter_level` from `auto` to a different level between `[0-8]`, representing the increasing search space size (see the [QSARtuna documentation](https://pages.scp.astrazeneca.net/mai/qsartuna/optunaz.config.html#optunaz.config.optconfig.ChemPropSearch_Parameter_Level) for details)."
    ]
   },
   {
@@ -2208,7 +2208,7 @@
    "source": [
     "_“Even if you are only optimizing one loss as is the typical case, chances are there is an auxiliary task that will help you improve upon your main task”_ [Caruana, 1998]\n",
     "\n",
-    "`Qptuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
+    "`QSARtuna` typically optimizes for one particular metric for a given molecule property. While we can generally achieve acceptable performance this way, these single task (ST) models ignore information that may improve the prediction of main task of intent. See option `a.` in the figure below.\n",
     "\n",
     "Signals from relevant related tasks (aka \"auxiliary tasks\" or \"side information\") could come from the training signals of other molecular properties and by sharing representations between related tasks, we can enable a neural network to generalize better on our original task of intent. This approach is called Multi-Task Learning (MTL) See option `b.` in the figure below.\n",
     "\n",
@@ -2217,7 +2217,7 @@
     "_(above) Differences between optimizing one vs. more than one loss function.  a.) Single-task (ST): one model trained to predict one task one model optimised until performance no longer increases b.) Multi-task (MT/MTL): training one model to predict multiple tasks one model optimising more than one loss function at once enables representations to be shared between trained tasks training signals of related tasks shared between all tasks._\n",
     "\n",
     "\n",
-    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `Qptuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
+    "`ChemProp` performs MTL by using the knowledge learnt during training one task to reduce the loss of other tasks included in training. In order to use this function in `QSARtuna`, a user should provide side information in a separate file, and it should have the same ordering and length as the input/response columns (i.e. length of y should = length of side information for y).\n",
     "\n",
     "E.g: consider the DRD2 example input from earlier:"
    ]
@@ -2322,7 +2322,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within Qptuna, e.g:"
+    "The contribution or _weight_ of all side information tasks in their contribution to the loss function during training a network is a parameter that can be optimised within QSARtuna, e.g:"
    ]
   },
   {
@@ -2338,101 +2338,101 @@
       "[I 2024-02-15 17:31:47,393] A new study created in memory with name: study_name_0\n",
       "Fold 0\n",
       "Fold 0\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n"
      ]
     },
@@ -2440,55 +2440,55 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
       "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/sklearn/metrics/_regression.py:483: FutureWarning: 'squared' is deprecated in version 1.4 and will be removed in 1.6. To calculate the root mean squared error, use the function'root_mean_squared_error'.\n",
       "  warnings.warn(\n",
@@ -7146,7 +7146,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `Qptuna` will optimise `ChemProp` with the other shallow methods:"
+    "Above described how ChemProp is by default split from shallow methods. Users can override this using the advanced functionaility when `split_chemprop`=False. In this situation `QSARtuna` will optimise `ChemProp` with the other shallow methods:"
    ]
   },
   {
@@ -7186,7 +7186,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Combining ChemProp and traditional methods in this way means the potential search possible in `Qptuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
+    "Combining ChemProp and traditional methods in this way means the potential search possible in `QSARtuna` comprises some incompatible sub-spaces; for example, `ChemProp` is only compatible with SMILES-based descriptors, whilst traditional methods are incompatible with SMILES. In the following examples, we consider the following search space: <img src=\"../docs/images/subspace.png\" alt=\"Valid subspaces in green\" style=\"width: 400px;\"/>"
    ]
   },
   {
@@ -7201,9 +7201,9 @@
     "\n",
     "Pruning is an `Optuna` feature [originally designed](https://optuna.readthedocs.io/en/v2.0.0/tutorial/pruning.html) to automatically stop unpromising trials early in training.\n",
     "\n",
-    "_How/why is pruning implemented in Qptuna?_\n",
+    "_How/why is pruning implemented in QSARtuna?_\n",
     "\n",
-    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `Qptuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
+    "Instead of the original intention of pruning _unpromising trials_ due to poor performance, `QSARtuna` ensures `Optuna` prunes _incompatible algorithm-desciptor pairs_, so the sampler will not trial incomptaible settings again. Duplicated trials are also pruned, to avoid repeatedly suggesting the same hyerparameters. Pruning the trial (instead of  returning a cached result) explicitly tasks the sampler to avoid identical parameters.\n",
     "\n",
     "Now let us consider the following run:"
    ]
@@ -7292,7 +7292,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Consulting the `Qptuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
+    "Consulting the `QSARtuna` output, we observe cases of e.g. \"`Trial 3 pruned. Incompatible subspace`\", which indicates an instance when the sampler has sampled an incompitble algo-descriptor pair. \n",
     "\n",
     "\"`Trial 13 pruned. Duplicate parameter set`\" is an example of pruning a duplicated trial parameter suggestion.\n",
     "\n",
@@ -7342,7 +7342,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` Qptuna models allow better calibration for the probabilities of a given model.\n",
+    "When performing classification you often want not only to predict the class label, but also obtain a probability of the respective label. This probability gives you some kind of confidence on the prediction. Some models can give you poor estimates of the class probabilities. The `CalibratedClassifierCV` QSARtuna models allow better calibration for the probabilities of a given model.\n",
     "\n",
     "First, we should understand that well calibrated classifiers are probabilistic classifiers for which the output of the predict_proba method can be directly interpreted as a confidence level. For instance, a well calibrated (binary) classifier should classify the samples such that among the samples to which it gave a predict_proba value close to 0.8, approximately 80% actually belong to the positive class.\n",
     "\n",
@@ -7735,7 +7735,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna offers three different ways to calculate uncertainty estimates. \n",
+    "QSARtuna offers three different ways to calculate uncertainty estimates. \n",
     "\n",
     "1. VennABERS calibration (a probability calibration covered in the section above).\n",
     "2. Ensemble uncertainty (ChemProp models trained with random initialisations).\n",
@@ -11827,7 +11827,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "For regression uncertainty, the MAPIE package is available within Qptuna for regression algorithms, and is selected like so:"
+    "For regression uncertainty, the MAPIE package is available within QSARtuna for regression algorithms, and is selected like so:"
    ]
   },
   {
@@ -12013,7 +12013,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Model explainability is incorporated into Qptuna using two different approaches, depending on the algorithm chosen:\n",
+    "Model explainability is incorporated into QSARtuna using two different approaches, depending on the algorithm chosen:\n",
     "1. **SHAP:** \n",
     "    Any shallow algorithm is compatible with the SHAP package (even traditionally unsupported packages use the `KernelExplainer`)\n",
     "2. **ChemProp interpret:**\n",
@@ -12031,7 +12031,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `Qptuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
+    "[SHAP](https://proceedings.neurips.cc/paper_files/paper/2017/hash/8a20a8621978632d76c43dfd28b67767-Abstract.html) (SHapley Additive exPlanations) are available in `QSARtuna` based on the implementation available at https://github.com/slundberg/shap. The method uses a game theoretic approach to explain the output of any machine learning model. It connects optimal credit allocation with local explanations using the classic Shapley values from game theory and their related extensions (see [here](https://shap.readthedocs.io/en/latest/index.html) for more details on the published tool and [here](https://github.com/slundberg/shap#methods-unified-by-shap) for papers using the approach).\n",
     "\n",
     "In the following example, a `RIDGE` regressor is trained using the a comopsite descriptor based on the `ECFP`, `MACCS` keys and `PhysChem` descriptors:"
    ]
@@ -13296,14 +13296,14 @@
    "source": [
     "chemprop.predictor.chemprop_fingerprint(\n",
     "    df[config.data.input_column].head(5),\n",
-    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in Qptuna"
+    "    fingerprint_type=\"MPN\") # MPN specified for illustration purposes - this is the default method in QSARtuna"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of Qptuna, as required. Alternatively the last layer of the FFN can be used as so:"
+    "The output is n compounds as the input query in the rows by n latent representation features from the MPN in the columns. This output can then be used for any semi-supervise learning approach outside of QSARtuna, as required. Alternatively the last layer of the FFN can be used as so:"
    ]
   },
   {
@@ -13588,7 +13588,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
+    "QSARtuna can be used to transform input labels so that log-scaled or irregularly distributed data can be transformed to a normal distribution as required for most Machine Learning inputs. The following example shows how XC50 values can be scaled to pXC50 values by using the -Log10 to the 6th unit conversion, like so:"
    ]
   },
   {
@@ -13815,7 +13815,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In comparison, Qptuna does not normally transform the data:"
+    "In comparison, QSARtuna does not normally transform the data:"
    ]
   },
   {
@@ -14116,7 +14116,7 @@
    "source": [
     "NB: Please note that outputs have automatically been reversed transformed at inference, back onto the original XC50 scale, as shown by large values outside the log pXC50.\n",
     "\n",
-    "This is the default behaviour of Qptuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
+    "This is the default behaviour of QSARtuna; reverse transform is performed at inference when log transformation was applied, so that users can action on prediction the original input data scale. Importantly, a user can easily override this behaviour by providing the transform parameter as `None`:"
    ]
   },
   {
@@ -14143,7 +14143,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "This will instruct Qptuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
+    "This will instruct QSARtuna to avoid the reverse transform on the predictions. This transform parameter is ignored if no transformation was applied in the user config.\n",
     "\n",
     "Log transformation can also be combined with the PTR transform. In this situation, all user inputs are expected to be on the untransformed scale. For example, if a user wishes to create a PTR model, trained on pXC50 data and a cut-off for pXC50 values of 5 (10um), the following config can be used:"
    ]
@@ -14444,7 +14444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Advanced options for Qptuna runs"
+    "## Advanced options for QSARtuna runs"
    ]
   },
   {
@@ -14458,7 +14458,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
+    "QSARtuna can optimize for the minimzation of the standard deviation of performance across the folds. This should in theory prioritize hyperparameters that are consistently performative across different splits of the data, and so should be more generalizable/performative in production. This can be performed with the `minimize_std_dev` in the example below:"
    ]
   },
   {
@@ -16444,7 +16444,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Further visualization of Qptuna runs"
+    "### Further visualization of QSARtuna runs"
    ]
   },
   {
diff --git a/notebooks/preprocess_data.ipynb b/notebooks/preprocess_data.ipynb
index 5d586e8..398f9d0 100644
--- a/notebooks/preprocess_data.ipynb
+++ b/notebooks/preprocess_data.ipynb
@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Preprocessing data for Qptuna"
+    "# Preprocessing data for QSARtuna"
    ]
   },
   {
@@ -15,7 +15,7 @@
     "\n",
     "Probably the most important step in using the automated parameter optimization is the preprocessing of the data prior to training the model. Common considerations include how to deal with duplicates SMILES having different read-out values, if and how to split the data into a training and (holdout) test set, and how to prepare input files in a proper way (e.g. transform SDF files into a dataframe with SMILE string- and read-out-columns).\n",
     "\n",
-    "The Qptuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
+    "The QSARtuna (`Optuna_AZ`) packages have some built-in functionality to facilitate that process."
    ]
   },
   {
@@ -108,11 +108,11 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "Qptuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
+    "QSARtuna can use either SMILES strings (no stereochemistry!) or SDF as input molecular representation.\n",
     "\n",
     "SMILES input is a comma-separated values (CSV) file with a SMILES column and a read-out (response) column. Read-out (response) column can be either numeric values (for regression) or labels (for classification). Note, that labels can be in the form of integer/boolean values - as long as the optimization process is specified as `classification`, they will be translated into nominal data values. SDF files should have the response column provided within the SDF file.\n",
     "\n",
-    "Data provided in SDF format can (optionally - since Qptuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
+    "Data provided in SDF format can (optionally - since QSARtuna can accept SDF files) be converted to a SMILES file (so that any optional more advanced preprocessing can be conducted) using the following code."
    ]
   },
   {
@@ -433,9 +433,9 @@
     "* `KeepRandom(seed)`: keep a random observation for each duplicate. Note, that the order of observations is not preserved. Use the `seed` parameter to vary results or to reproduce them.\n",
     "* `KeepMin()` and `KeepMax()`: keep min or max value.\n",
     "* `KeepAvg()`: take the average for all duplicates.\n",
-    "* `KeepMedian()`: (default in Qptuna) take the median for all duplicates.\n",
+    "* `KeepMedian()`: (default in QSARtuna) take the median for all duplicates.\n",
     "\n",
-    "The default deduplication method in Qptuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
+    "The default deduplication method in QSARtuna is KeepMedian, which is recommended best practice due the ability to utilise all experimental data into one value (account for experimental variability across replicated), whilst being robust to outliers.\n",
     "\n",
     "Each of the deduplication methods returns a unique version of the stored dataframe."
    ]
@@ -874,7 +874,7 @@
    "metadata": {},
    "source": [
     "## Transform of data inputs  <a class=\"anchor\" id=\"transformation\"></a>\n",
-    "Qptuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
+    "QSARtuna can perform two types of transforms on input labels either a probabilistic transformation named Probabilistic Threshold Representation (PTR) or simple logarithmic scaling. The latter is a required step for data that is not normally distributed for most Machine Learning inputs. These approaches are discussed in more detail in the following sections."
    ]
   },
   {
@@ -890,7 +890,7 @@
     "\n",
     "Most algorithms assume numerical co-variates have a Gaussian (normally distributed) probability distribution. In reality, input data may or may not have a normal distribution. Some may have a Gaussian-like distribution (e.g. nearly Gaussian but with outliers or a skew) whilst other may exhibit totally different distribution (e.g. exponential scale). For this reason, superior performance for a wide range of machine learning algorithms is obtained by performing a transformation to user inputs and/or output variables to have a Gaussian or Gaussian-like distribution.\n",
     "\n",
-    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of Qptuna in the following example:"
+    "A good example of this is the conversion of principal (IC50) activity results to the pXC50 (negative log base), which have already been precomputed outside of QSARtuna in the following example:"
    ]
   },
   {
@@ -958,10 +958,10 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
+    "### QSARtuna logarithmic transformation <a class=\"anchor\" id=\"transform-importance\"></a>\n",
     "\n",
     "\n",
-    "Qptuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
+    "QSARtuna implements a 'ModelDataTransform' transormation method for converting numerical input or output variables to have a Gaussian or more-Gaussian-like distribution, which can be performed like so:"
    ]
   },
   {
@@ -1003,9 +1003,9 @@
     "    conversion=6\n",
     ")\n",
     "\n",
-    "comparison['Qptuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
+    "comparison['QSARtuna pXC50 ModelDataTransform'] = transform.transform(comparison['XC50'])\n",
     "\n",
-    "g = sns.jointplot(data=comparison, x=\"Qptuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
+    "g = sns.jointplot(data=comparison, x=\"QSARtuna pXC50 ModelDataTransform\", y=\"pXC50\")\n",
     "g.plot_marginals(sns.rugplot, color=\"crimson\", height=-.15, clip_on=False, alpha=.2)"
    ]
   },
@@ -1096,7 +1096,7 @@
     "\n",
     "NB: the log transformation is reversed at inference. I.e. only the model is trained with the transformed values, any predictions will be output to the original scale as provided in user input data.\n",
     "\n",
-    "Qptuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
+    "QSARtuna also implements the reverse of the transform using `reverse_transform`, so that users can obtain values on the original scale at inference, like so:"
    ]
   },
   {
@@ -1158,7 +1158,7 @@
     "\n",
     "PTR hence represents the activity in a framework in-between the classification and regression architecture, with philosophical differences from either approach. Compared to classification, this approach enables better representation of factors increasing/decreasing inactivity. Conversely, one can utilize all data (even delimited/operand/censored data far from a cut-off) at the same time as taking into account the granularity around the cut-off, compared to a conventional regression framework. Thereby, PTR combines characteristics from both classification and regression settings.\n",
     "\n",
-    "NB: Qptuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
+    "NB: QSARtuna treats the PTR values as the ‘ideal y-label’, i.e. they become the new response column values for train/test/validation performance evaluation, since it represents the ideal case, where experimental error is taken into account and model outputs most closely reflect this.\n",
     "\n",
     "\n",
     "[1] https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00539-7#Sec12"
@@ -1168,9 +1168,9 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### Qptuna implementation of the PTR\n",
+    "### QSARtuna implementation of the PTR\n",
     "\n",
-    "PTR is also easily applied within the Datareader class by specifying the PTR options to the Qptuna datareader. E.g:"
+    "PTR is also easily applied within the Datareader class by specifying the PTR options to the QSARtuna datareader. E.g:"
    ]
   },
   {
@@ -1392,7 +1392,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "In this section, we next also look at how the PTR within the Qptuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
+    "In this section, we next also look at how the PTR within the QSARtuna datareader is implemented, and show how a user can assess the experimental reproducability/uncertainty for their query dataset.\n",
     "\n",
     "First we start with imports and define the PTR function using `stats.norm.cdf` from scipy"
    ]
@@ -1637,9 +1637,9 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n",
-      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qptuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
+      "/Users/kljk345/Library/Caches/pypoetry/virtualenvs/qsartuna-_QsKTRFT-py3.10/lib/python3.10/site-packages/seaborn/distributions.py:316: UserWarning: Dataset has 0 variance; skipping density estimate. Pass `warn_singular=False` to disable this warning.\n",
       "  warnings.warn(msg, UserWarning)\n"
      ]
     },
diff --git a/optunaz/config/optconfig.py b/optunaz/config/optconfig.py
index 3eb8ff3..fbc2f66 100644
--- a/optunaz/config/optconfig.py
+++ b/optunaz/config/optconfig.py
@@ -1172,7 +1172,7 @@ class ChemPropParametersWarmup_Epochs_Ratio:
 
 class ChemPropSearch_Parameter_Level(str, Enum):
     """
-    `Qptuna` implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space
+    `QSARtuna` implements a hyperparameter search space level for ChemProp in order to define Hyperopt search space
      to optimise. Increasing levels correspond to increasing the search space.
     """
 
diff --git a/optunaz/model_writer.py b/optunaz/model_writer.py
index b5f5701..daf68ff 100644
--- a/optunaz/model_writer.py
+++ b/optunaz/model_writer.py
@@ -46,7 +46,7 @@ def predict(
 
     Returns: 1d numpy array, with numpy.nan for invalid SMILES.
 
-    Deprecated, use 'QptunaModel.predict_from_smiles()' instead.
+    Deprecated, use 'QSARtunaModel.predict_from_smiles()' instead.
     """
 
     if isinstance(smiles, str):  # Single SMILES string - wrap into list.
@@ -117,7 +117,7 @@ def predict_from_smiles_and_descriptor(
 
     This function will become a method of the predictive model.
 
-    Deprecated, use 'QptunaModel.predict_from_smiles()' instead.
+    Deprecated, use 'QSARtunaModel.predict_from_smiles()' instead.
     """
 
     return predict(self, mode, self.mol_descriptor, smiles, uncert, explain)
@@ -126,7 +126,7 @@ def predict_from_smiles_and_descriptor(
 def add_predict_from_smiles(model: Any, descriptor: AnyDescriptor, mode: ModelMode):
     """Adds method 'predict_from_smiles' to a predictive model.
 
-    Deprecated, use 'QptunaModel.predict_from_smiles()' instead.
+    Deprecated, use 'QSARtunaModel.predict_from_smiles()' instead.
     """
 
     # side info replaced so side info not required for inference
@@ -183,7 +183,7 @@ def explain(self, data: Union[np.ndarray, List[str]]) -> np.ndarray:
 
 
 @dataclass
-class QptunaModel(abc.ABC):
+class QSARtunaModel(abc.ABC):
     predictor: Predictor
     descriptor: AnyDescriptor
     mode: ModelMode
@@ -306,8 +306,8 @@ def wrap_model(
     transform: Optional[ModelDataTransform] = None,
     aux_transform: Optional[AnyAuxTransformer] = None,
     metadata: Optional[Dict] = None,
-) -> QptunaModel:
-    return QptunaModel(model, descriptor, mode, transform, aux_transform, metadata)
+) -> QSARtunaModel:
+    return QSARtunaModel(model, descriptor, mode, transform, aux_transform, metadata)
 
 
 def save_model(
diff --git a/optunaz/schemagen.py b/optunaz/schemagen.py
index c500907..e071a52 100644
--- a/optunaz/schemagen.py
+++ b/optunaz/schemagen.py
@@ -308,7 +308,7 @@ def patch_schema_optunaz(schema):
         .get("training_dataset_file", {})
     )[
         "format"
-    ] = "qptuna-file"  # this format emphasized csv and sdf support with basic validation and automated column handling
+    ] = "qsartuna-file"  # this format emphasized csv and sdf support with basic validation and automated column handling
 
     (
         schema.get("$defs", {})
@@ -326,7 +326,7 @@ def patch_schema_optunaz(schema):
         .get("input_column", {})
     )[
         "format"
-    ] = "single-string-select"  # for Qptuna model this field is string, but in GUI we generate values for it based on qptuna-file
+    ] = "single-string-select"  # for QSARtuna model this field is string, but in GUI we generate values for it based on qsartuna-file
 
     (
         schema.get("$defs", {})
@@ -335,7 +335,7 @@ def patch_schema_optunaz(schema):
         .get("response_column", {})
     )[
         "format"
-    ] = "single-string-select"  # for Qptuna model this field is string, but in GUI we generate values for it based on qptuna-file
+    ] = "single-string-select"  # for QSARtuna model this field is string, but in GUI we generate values for it based on qsartuna-file
 
     (
         schema.get("$defs", {})
diff --git a/optunaz/utils/tracking.py b/optunaz/utils/tracking.py
index 7b9bf39..b96904f 100644
--- a/optunaz/utils/tracking.py
+++ b/optunaz/utils/tracking.py
@@ -121,9 +121,9 @@ def track_build(model, buildconfig: BuildConfig):
 
     mode = buildconfig.settings.mode
     descriptor = buildconfig.descriptor
-    qptuna_model = wrap_model(model, descriptor=descriptor, mode=mode)
+    qsartuna_model = wrap_model(model, descriptor=descriptor, mode=mode)
 
-    predicted = qptuna_model.predict_from_smiles(smiles)
+    predicted = qsartuna_model.predict_from_smiles(smiles)
 
     test_points = [
         Datapoint(
diff --git a/pyproject.toml b/pyproject.toml
index a938aff..4177879 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,13 +1,13 @@
 [tool.poetry]
-name = "qptuna"
+name = "qsartuna"
 version = "3.0.0"
-description = "QPTUNA: QSAR using Optimization for Hyperparameter Tuning"
+description = "QSARtuna: QSAR using Optimization for Hyperparameter Tuning"
 authors = ["Molecular AI, AstraZeneca"]
 license = "Apache-2.0"
 readme = "README.md"
 packages = [
     { include = "optunaz" },
-    { include = "qptuna" },
+    { include = "qsartuna" },
 ]
 
 [tool.poetry.dependencies]
@@ -51,10 +51,10 @@ pandoc = "^2.3"
 plotly = "5.15.0"
 
 [tool.poetry.scripts]
-qptuna-optimize = "qptuna.optbuild:main"
-qptuna-build = "qptuna.optbuild:main"
-qptuna-predict = "qptuna.predict:main"
-qptuna-schemagen = "qptuna.schemagen:main"
+qsartuna-optimize = "qsartuna.optbuild:main"
+qsartuna-build = "qsartuna.optbuild:main"
+qsartuna-predict = "qsartuna.predict:main"
+qsartuna-schemagen = "qsartuna.schemagen:main"
 
 [build-system]
 requires = ["poetry-core>=1.5.2"]
diff --git a/qptuna/__init__.py b/qptuna/__init__.py
deleted file mode 100644
index c66cc0c..0000000
--- a/qptuna/__init__.py
+++ /dev/null
@@ -1,18 +0,0 @@
-# https://stackoverflow.com/a/57290746
-
-import sys
-
-import optunaz
-from optunaz import *
-
-import optunaz.config.optconfig
-import optunaz.config.buildconfig
-import optunaz.descriptors
-
-sys.modules["qptuna"] = optunaz
-
-# Every module that is used in `isinstance(obj, <module.class>)`
-# needs to be reassigned.
-sys.modules["qptuna.config.optconfig"] = sys.modules["optunaz.config.optconfig"]
-sys.modules["qptuna.config.buildconfig"] = sys.modules["optunaz.config.buildconfig"]
-sys.modules["qptuna.descriptors"] = sys.modules["optunaz.descriptors"]
diff --git a/qsartuna/__init__.py b/qsartuna/__init__.py
new file mode 100644
index 0000000..1a58f1f
--- /dev/null
+++ b/qsartuna/__init__.py
@@ -0,0 +1,18 @@
+# https://stackoverflow.com/a/57290746
+
+import sys
+
+import optunaz
+from optunaz import *
+
+import optunaz.config.optconfig
+import optunaz.config.buildconfig
+import optunaz.descriptors
+
+sys.modules["qsartuna"] = optunaz
+
+# Every module that is used in `isinstance(obj, <module.class>)`
+# needs to be reassigned.
+sys.modules["qsartuna.config.optconfig"] = sys.modules["optunaz.config.optconfig"]
+sys.modules["qsartuna.config.buildconfig"] = sys.modules["optunaz.config.buildconfig"]
+sys.modules["qsartuna.descriptors"] = sys.modules["optunaz.descriptors"]
diff --git a/tests/data/PIM1_AZ.csv b/tests/data/PIM1_AZ.csv
new file mode 100644
index 0000000..94fb6a3
--- /dev/null
+++ b/tests/data/PIM1_AZ.csv
@@ -0,0 +1,6194 @@
+Compound Name,Structure,gmean_pIC50,IT13792 (PIM1 Hu Phos EPhr High ATP);Std Dev;pIC50,IT13792_max-min,IT23540 (PIM1 Hu Inflam LCMS 10CR);Std Dev;pIC50,IT23540_max-min,IT13792 (PIM1 Hu Phos EPhr High ATP);Concat Distinct;Act Flag,IT13792 (PIM1 Hu Phos EPhr High ATP);GMean;IC50 (µM),IT13792 (PIM1 Hu Phos EPhr High ATP);Mean;pIC50,IT13792 (PIM1 Hu Phos EPhr High ATP);Concat;pIC50,IT13792_avrg-stdev,IT13792 (PIM1 Hu Phos EPhr High ATP);Count;pIC50,IT13792 (PIM1 Hu Phos EPhr High ATP);Min;pIC50,IT13792 (PIM1 Hu Phos EPhr High ATP);Max;pIC50,IT23540 (PIM1 Hu Inflam LCMS 10CR);Concat Distinct;Act Flag,IT23540 (PIM1 Hu Inflam LCMS 10CR);GMean;IC50 (µM),IT23540 (PIM1 Hu Inflam LCMS 10CR);Mean;pIC50,IT23540 (PIM1 Hu Inflam LCMS 10CR);Concat;pIC50,IT23540_avrg-stdev,IT23540 (PIM1 Hu Inflam LCMS 10CR);Count;pIC50,IT23540 (PIM1 Hu Inflam LCMS 10CR);Min;pIC50,IT23540 (PIM1 Hu Inflam LCMS 10CR);Max;pIC50,Heavy Atom Count;Heavy Atom Count,IT12266 (PIM1 Hu Phos MS1);GMean;IC50 (µM),IT12266 (PIM1 Hu Phos MS1);Mean;pIC50,IT07549 (PIM2 Hu Phos AScrn CR);GMean;IC50 (µM),IT07549 (PIM2 Hu Phos AScrn CR);Mean;pIC50,IT09919 (PIM2 Hu Phos AScrn HTS CR);Concat Distinct;SUMRES,IT09919 (PIM2 Hu Phos AScrn HTS CR);GMean;IC50 (µM),IT09919 (PIM2 Hu Phos AScrn HTS CR);Mean;pIC50,IT23566 (PIM2 Hu Inflam LCMS 10CR);Concat Distinct;Act Flag,IT23566 (PIM2 Hu Inflam LCMS 10CR);GMean;IC50 (µM),IT23566 (PIM2 Hu Inflam LCMS 10CR);Mean;pIC50,IT13793 (PIM2 Hu Phos EPhr High ATP);Concat Distinct;Act Flag,IT13793 (PIM2 Hu Phos EPhr High ATP);GMean;IC50 (µM),IT13793 (PIM2 Hu Phos EPhr High ATP);Mean;pIC50,delta,stdev_delta,Marked,Non-H Atoms
+AZ10002306,[nH]1c(nc2c1cccc2)-c3cnccc3,4,,,?,0,,,,,0.13929035,,,,Not Active;Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,15,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10002931,FS(=O)(=O)c1c(cc(c(c1)Cl)N)Cl,3.705141542800484,,,?,0E-16,,,,,0.13929035,,,,Active,197.178,3.705141542800484,3.7051415428004835,0.203537606,1,3.7051415428004835,3.7051415428004835,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ10007672,[nH]1ncc2c1cc(cc2)N,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,10,,,,,A,19.43,4.711527199400218,,,,,,,-10,1.304666673,UNMARKED,10
+AZ10016636,FS(=O)(=O)c1ccc(cc1)Nc2nc(c(cn2)C#N)N,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10019864,Nc1c(cc(c(c1)N)N)N,5.045222190733408,?,0E-16,,,,9.0111,5.045222190733408,5.0452221907334085,0.13929035,1,5.0452221907334085,5.0452221907334085,,,,,0.203537606,,,,10,,,,,,,,,,,,12.0309,4.919701883016468,-10,1.304666673,UNMARKED,10
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+AZ10034104,Clc1c(ccc(c1)-c2[nH]nc(c2)N)Cl,4.299169127589276,,,?,0E-15,,,,,0.13929035,,,,Active,50.2147,4.299169127589276,4.299169127589276,0.203537606,1,4.299169127589276,4.299169127589276,14,15.6127,4.806521985233338,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
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+AZ10047866,FS(=O)(=O)c1ccc(cc1)NC(=O)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10056526,FS(=O)(=O)c1sc(nn1)NC(=O)NC,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10077295,Clc1ccc(cc1)-c2[nH]c3c(n2)cncc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10089307,S2c1c(cc(cc1)SC)N(c3c2cccc3)CC[C@H]4N(CCCC4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ10090167,FS(=O)(=O)c1sc(nc1C)NC(=O)N(C)C,3.328279310366596,,,?,0E-16,,,,,0.13929035,,,,Active,469.592,3.328279310366596,3.3282793103665957,0.203537606,1,3.3282793103665957,3.3282793103665957,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10107452,FC(F)(F)c1cc(ccc1)\C=C/2\SC(=O)NC2=O,7,,,?,0,,,,,0.13929035,,,,Active;Not Active,>0.1,<7,"8.715526402841395, <7",0.203537606,2,<7,<7,18,,,,,,,,Active,66.6388,4.176272832100527,,,,-10,1.304666673,UNMARKED,18
+AZ10113257,FS(=O)(=O)c1ccc(cc1)N2C[C@@H](OC2=O)CNC(=O)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ10141442,N(c1c2c(ncc1C#N)cc(c(c2)OC)OC)c3c(ccc(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ10153430,Clc2cc1sc(nc1c(c2)OC)C#N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10160672,Clc1cc2c(cc1)OC(=O)N2,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,11,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,11
+AZ10164092,N1(CCOCC1)CCCOc3c(cc2ncnc(c2c3)Nc4cc(ccc4)-c5ocnc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,5.6182,5.250402804587924,,,A,8.823,5.054383720773268,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ10171139,Clc2cc1nn[nH]c1cc2,3.434116778,,,?,0E-14,,,,,0.13929035,,,,Active,368.03,3.434116778,3.434116778,0.203537606,1,3.434116778,3.434116778,10,21.5615,4.666321029243071,,,,,,,,,,,,-10,1.304666673,UNMARKED,10
+AZ10172350,[nH]1nc(cc1-c2ccccc2)N,6.5,,,?,1,,,,,0.13929035,,,,Active;Not Active,>1,<6.5,"<7, <6",0.203537606,2,<6,<7,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ10200049,Fc1c(c(ccc1)F)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ10231118,FS(=O)(=O)c1c(ccc(c1)C(=O)CC(=O)OC)OC,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10232818,S(=O)(=O)(N)c1ccc(cc1)-c2[nH]c3c(n2)cncc3,4.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>31.63,<4.499900808084277,<4.499900808084277,0.203537606,1,<4.499900808084277,<4.499900808084277,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10247748,ClC1=CC(=O)C(=O)c2c1cccc2,4.528788851789835,0.008358153,0.011820213,,,,>29.59450962594244,<4.528788851789835,"<4.522878745280337, 4.534698958299333",0.13929035,2,<4.522878745280337,4.534698958299333,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ10252150,[nH]1c(nc2c1ccnc2)-c3ccncc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10266507,Clc1cc2c(cc1)C(=O)NC(=C2)Nc3ccc(cc3)OC,4.867730702290243,,,?,0E-15,,,,,0.13929035,,,,Active,13.5603,4.867730702290243,4.867730702290243,0.203537606,1,4.867730702290243,4.867730702290243,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ10271538,N(c1nc(nc(c1)C)N)c2cc(ccc2)OC,3.840760756725172,,,?,0E-16,,,,,0.13929035,,,,Active,144.291,3.840760756725172,3.8407607567251723,0.203537606,1,3.8407607567251723,3.8407607567251723,17,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ10273394,Clc1cc2c(cc1)C(=O)N(C(=N2)C)c3ccncc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10282407,N2C(=Nc1c(cccc1)C2=O)c3ccccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ10282456,NC1=CC(=O)C(=O)c2c1cccc2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ10284643,[N+](=O)([O-])c1cc2c(cc1)NC(=CC2=O)c3ccc(cc3)S(=O)(=O)F,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ10284807,Clc1c(cccc1)-c2sc(c(c2C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ10286616,s1c(c(c(c1-c2cc(c(cc2)OC)C)C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ10286622,s1c(c(c(c1-c2cc3c(cc2)OCCO3)C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ10287115,[nH]1cnc(c1C)COc3cc2ncccc2cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,3.8564,5.413817925810927,,,A,10.77,4.967784296702018,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ10288527,s1c(c(c(c1-c2c(c(ccc2)OC)OC)C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ10288532,s1c(c(c(c1-c2ccc(cc2)C(C)C)C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ10289147,s1c(c(c(c1-c2cc3c(cc2)OCO3)C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ10304089,Clc1nc(c(cn1)Cl)N2CCc3c2cccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ10310857,N1(NC(=C(C1=O)c2ccccc2)C)c3ccccc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,N,>457.2,<3.339893778276756,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10313990,s1cnc(c1)COc2ccc(cc2)-c3sc(c(c3C)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ10318127,Fc1c(cc(cc1)Nc2ncnc3c2c(ccc3)-n4cnc(c4)CCN)Cl,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ10322132,s1c(c(cc1-c2cnccc2)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ10324728,N2c1c(cc(cc1)C)C(=NC2=O)Nc3cc(ccc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10333249,Clc1ncc(cc1Cl)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,10,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,10
+AZ10336616,s1c(c(cc1-c2cnc(cc2)OC)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ10337235,N(C[C@@H](O)COc1ccc(cc1)Nc2nc(ccn2)N(CCC3CCCCC3)c4ccccc4)(C)C,5.178604395607873,?,0E-15,,,,6.6282,5.178604395607873,5.178604395607873,0.13929035,1,5.178604395607873,5.178604395607873,,,,,0.203537606,,,,36,,,,,,,,,,,,17.9431,4.746102522463216,-10,1.304666673,UNMARKED,36
+AZ10338683,Fc1c(cc(cc1)Nc2ncnc3c2c(ccc3)N4CCOCC4)Cl,5.003193721030555,,,0.004516604,0.006387442,,,,,0.13929035,,,,Active,>9.926731586982696,<5.003193721030555,"5.00638744206111, <5",0.203537606,2,<5,5.006387442,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ10345925,N1(CCC(CC1)Oc5c2c(ncnc2Nc3c4c(ccc3)OCCO4)cc(c5)OC)C,5.659320555950250,0.009515733,0.013457279,,,,2.191187007080865,5.659320555950250,"5.666049195612753, 5.652591916287746",0.13929035,2,5.652591916287746,5.666049195612753,,,,,0.203537606,,,,31,0.1788945066735945,6.747402995139581,1.5933,5.797702444,A,3.886,5.410497203736236,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ10354317,[nH]1ncc2c1cc(cc2)NC(=O)c3c(cccc3)OC,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10354322,[nH]1ncc2c1cc(cc2)NC(=O)c3c(cccc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10354332,[nH]1ncc2c1cc(cc2)NC(=O)c3ccc(cc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10354382,[nH]1ncc2c1cc(cc2)NC(=O)c3cc(ccc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10354424,[nH]1ncc2c1cc(cc2)NC(=O)c3cc(ccc3)OC,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10360115,s1c(c(cc1-c2ccc(cc2)-c3nnco3)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ10367398,FS(=O)(=O)c1cc(c(cc1)Cl)NC(=O)[C@@](O)(C(F)(F)F)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ10369501,Clc2cc1c(oc(c1N)C(=O)N)cc2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ10371881,s1c(c(cc1-c2cnc(nc2)OCC)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ10372504,S(=O)(=O)(/N=C/2\S/C(=C/c1occc1)/C(=O)N2)c3ccc(cc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ10373221,N2(c1c(cncc1)NC2=O)c3ccccc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10375363,s1c(c(cc1-c2cnc(nc2)N3CCOCC3)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ10376412,S2/C(=C/c1ncccc1)/C(=O)NC2=N,5.988810312390009,?,0E-15,,,,1.0261,5.988810312390009,5.988810312390009,0.13929035,1,5.988810312390009,5.988810312390009,,,,,0.203537606,,,,14,,,,,,,,,,,,21.8087,4.661370221613107,-10,1.304666673,UNMARKED,14
+AZ10384626,N(c1ncnc2c1cc(c(c2)OC)OC)c3c(ccc(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ10384867,s1c(c(cc1-c2cnc(cc2)OCC3CCCC3)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ10406510,FC(F)(F)c1c(ccc(c1)NC(=O)Nc2ccc(cc2)Oc3cc(ncc3)C(=O)NC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ10407293,s1c(nc2c1cc(cc2NC(=O)OC)C)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10418390,N2C(=Nc1c(ccc(c1)OC)C2=O)N,4.396138172340813,,,?,0E-15,,,,,0.13929035,,,,Active,40.1663,4.396138172340813,4.396138172340813,0.203537606,1,4.396138172340813,4.396138172340813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10423912,N1(C[C@@H](OC1=O)CN)c2ccncc2,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10424966,Clc1c(cc(cc1)C)NC(=O)Nc2ncnc3c2cc(c(c3)OCCCN4CCCC4)OC,4.641322915487026,?,0E-15,,,,22.839,4.641322915487026,4.641322915487026,0.13929035,1,4.641322915487026,4.641322915487026,,,,,0.203537606,,,,33,1.6693,5.777465606618287,5.1732,5.286240731098487,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ10431764,FS(=O)(=O)c1sc(nc1C)NC(=O)CC,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10440657,FS(=O)(=O)c1c(cccc1)N=C(N(C)C)C(=O)OCC,3.500986871361229,,,?,0E-16,,,,,0.13929035,,,,Active,315.51,3.500986871361229,3.5009868713612287,0.203537606,1,3.5009868713612287,3.5009868713612287,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10461291,S2C(=Cc1occc1)C(=O)NC2=N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ10464478,FC(F)(F)c1cc(ccc1)NC(=O)NC,3.328571656173383,,,?,0E-16,,,,,0.13929035,,,,Active,469.276,3.328571656173383,3.3285716561733834,0.203537606,1,3.3285716561733834,3.3285716561733834,15,22.6916,4.644134880638971,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10475083,S2C(=Cc1cnccc1)C(=O)NC2=S,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ10480360,S2C(=Cc1cc(c(cc1)O)OCC)C(=O)NC2=O,5.453313643649492,0.335701576,0.764562383,,,,3.521164837723412,5.453313643649492,"5.4608862472486805, 4.98120383396834, 5.625398276031094, 5.745766217349853",0.13929035,4,4.981203834,5.745766217349853,,,,,0.203537606,,,,18,0.1627024473769586,6.788605914338407,0.1338,6.873543886568196,A,1.555,5.808269606637143,,,,,>29.80097826195308,<4.525769479319893,-10,1.304666673,UNMARKED,18
+AZ10480514,S2C(=Cc1cnccc1)C(=O)NC2=N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ10490841,Brc2cc1c(oc(c1)C(=O)O)c(c2)OC,4.721699215594778,,,?,0E-15,,,,,0.13929035,,,,Active,18.9802,4.721699215594778,4.721699215594778,0.203537606,1,4.721699215594778,4.721699215594778,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10491853,[nH]1c(nc2c1ccc(c2)N3CCN(CC3)C)-c5cc4nc([nH]c4cc5)-c6ccc(cc6)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ10512780,FS(=O)(=O)c1sc(nc1C)NC(=O)NC2CCCCC2,3.842259235102338,,,?,0E-16,,,,,0.13929035,,,,Active,143.794,3.842259235102338,3.8422592351023384,0.203537606,1,3.8422592351023384,3.8422592351023384,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10513864,FS(=O)(=O)c1sc(nc1C)NC(=O)Oc2ccccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10514332,FS(=O)(=O)c1ccc(cc1)NC(=O)OC(C)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ10517809,S2C(=Cc1ccc(cc1)O)C(=O)NC2=O,5.362460893077613,0.074831595,0.1058278570077375,,,,4.340493467337556,5.362460893077613,"5.3095469645737445, 5.415374821581482",0.13929035,2,5.3095469645737445,5.415374821581482,,,,,0.203537606,,,,15,0.3395000802386875,6.469160118740726,1.168356512371117,5.932424616358483,A,49.71,4.303556236861000,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ10540511,Oc1c(ccc(c1)/C=C/c2cc(cc(c2)O)O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ10554326,[nH]1ncc2c1cc(cc2)NC(=O)c3ccccc3,3.918051721971677,,,0.04731286,0.081948278,,,,,0.13929035,,,,Not Active;Active,120.767,3.918051721971677,"<4, <4, 3.918051721971677",0.203537606,3,3.918051721971677,<4,18,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10571105,[nH]1ncc2c1cc(cc2)NC(=O)c3ccc(cc3)OC,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10571610,FS(=O)(=O)CCN2C(=O)c1c(cccc1)C2=O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ10574711,S2C(=C(C)c1cc(c(cc1)O)OC)C(=O)NC2=S,4.962051865,?,0E-14,,,,10.9131,4.962051865,4.962051865,0.13929035,1,4.962051865,4.962051865,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ10575569,Clc1c(cc(cc1)C(=C2SC(=S)NC2=O)C)O,5.697755679,?,0E-14,,,,2.0056,5.697755679,5.697755679,0.13929035,1,5.697755679,5.697755679,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ10577087,S3C(=C2c1c(cccc1)NC2=O)C(=O)NC3=S,4.883727735266765,?,0E-15,,,,13.0699,4.883727735266765,4.883727735266765,0.13929035,1,4.883727735266765,4.883727735266765,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ10613899,[nH]1c(nc2c1ccnc2)-c3ncccc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10613906,[nH]1c(nc2c1ccnc2)-c3ccccc3,4.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>31.63,<4.499900808084277,<4.499900808084277,0.203537606,1,<4.499900808084277,<4.499900808084277,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ10622675,N1(NC(=CC1=O)C)c2ccc(cc2)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ10627196,S(=O)(=O)(N)c1cc(ccc1)Nc2nc(ccn2)-c3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ10629699,FS(=O)(=O)C1=CNC(=O)NC1=O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ10636099,N1(NC(=CC1=O)C)c2ccccc2,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,13,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ10690552,[nH]1nc(cc1OCc3nc2n(c(ccc2)C)c3)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10690557,[nH]1nc(cc1OCc2nc3n(c2)cc(cc3)C)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10690563,[nH]1nc(cc1OCc2nc3n(c2)ccc(c3)C)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10690569,[nH]1nc(cc1OCc2nc3n(c2)cccc3C)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10710931,N2(c1c(cncc1)NC2=O)Cc3ccccc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ10712767,N1(C=CC(=NC1=O)N)C2OC(C(C2O)O)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ10738753,FS(=O)(=O)CCSC1=NCCS1,3.312193785242176,,,?,0E-16,,,,,0.13929035,,,,Active,487.311,3.312193785242176,3.3121937852421763,0.203537606,1,3.3121937852421763,3.3121937852421763,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ10752268,[nH]1c(nc2c1cncc2)-c3c(cccc3)O,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,16,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10765870,s1cc(cc1)/C=C\2/SC(=N)NC2=O,6.552997101533838,?,0E-15,,,,0.2799,6.552997101533838,6.552997101533838,0.13929035,1,6.552997101533838,6.552997101533838,,,,,0.203537606,,,,13,,,,,,,,,,,,11.0195,4.957838110762574,-10,1.304666673,UNMARKED,13
+AZ10797062,N(c1nc(ccn1)Nc2ccccc2)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ10805888,[nH]1nc(cc1OCc3nc2n(c(ccc2)CC)c3)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10805922,Clc3nn1c(nc(c1)COc2[nH]nc(c2)N)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ10876005,FS(=O)(=O)c1ccc(cc1)-c2nnc(o2)-c3occc3,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ10876036,FS(=O)(=O)CCSc1sc2c(n1)cccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ10885424,Clc1ccc(cc1)C(=O)Nc3cc2[nH]ncc2cc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10885432,Clc1c(cccc1)C(=O)Nc3cc2[nH]ncc2cc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ10940598,FS(=O)(=O)c1ccc(cc1)-c2nnc(o2)-c3ccccc3,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ11126094,S(=O)(=O)(N1CCN(CC1)C)c2c(cccc2)-c3nc(c(nc3)N)C(=O)Nc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ11129067,Clc1c(cc2c(c1)NC(=O)O2)O,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,12,17.8991,4.747168805604478,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ11129734,S2/C(=C/c1[nH]ccn1)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ11129823,S2/C(=C/c1cocc1)/C(=O)NC2=O,5.081959173136934,?,0E-16,,,,8.2802,5.081959173136934,5.0819591731369345,0.13929035,1,5.0819591731369345,5.0819591731369345,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ11147056,Clc1c(cc2c(c1)NC(=O)O2)Cl,4.049334875846846,,,0.069770051,0.098669752,,,,,0.13929035,,,,Active,>89.26169391177831,<4.049334875846846,"4.098669751693693, <4",0.203537606,2,<4,4.098669751693693,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ11147997,S2/C(=C/c1c(cccc1)O)/C(=O)NC2=O,5.560604140657023,?,0E-15,,,,2.7504,5.560604140657023,5.560604140657023,0.13929035,1,5.560604140657023,5.560604140657023,,,,,0.203537606,,,,15,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ11148129,S2/C(=C/c1ncccc1)/C(=O)NC2=O,4.540483876550862,?,0E-15,,,,28.8082,4.540483876550862,4.540483876550862,0.13929035,1,4.540483876550862,4.540483876550862,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ11148135,S2/C(=C/c1n(ccc1)C)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ11148139,S2/C(=C/c1cnccc1)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ11148217,s1c(ccc1)\C=C/2\SC(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ11511849,Clc1cc2c(cc1)OC(=O)N2CCCN3CCN(CC3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ11548208,S(=O)(=O)(N1CCCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cncc(c4)CCCN(C)C,5.846337546424504,?,0E-15,,,,1.4245,5.846337546424504,5.846337546424504,0.13929035,1,5.846337546424504,5.846337546424504,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ11548232,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cnccc4CN5CCCC5,6.851089006890644,?,0E-15,,,,0.1409,6.851089006890644,6.851089006890644,0.13929035,1,6.851089006890644,6.851089006890644,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ11548242,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cnccc4CN(C)C,6.639028116274064,?,0E-15,,,,0.2296,6.639028116274064,6.639028116274064,0.13929035,1,6.639028116274064,6.639028116274064,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ11548244,S(=O)(=O)(N1CCCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cnccc4CN(C)C,6.506123889147177,?,0E-15,,,,0.3118,6.506123889147177,6.506123889147177,0.13929035,1,6.506123889147177,6.506123889147177,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ11548247,Fc1c(cc(c(c1)-c2nc(c(nc2)N)C(=O)Nc3cnccc3CCN4CCCC4)F)S(=O)(=O)N5CCCC5,5.062381820606176,?,0E-15,,,,8.662,5.062381820606176,5.062381820606176,0.13929035,1,5.062381820606176,5.062381820606176,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ11548254,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cncc(c4)CCCN5CCCC5,5.526775875869088,?,0E-15,,,,2.9732,5.526775875869088,5.526775875869088,0.13929035,1,5.526775875869088,5.526775875869088,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ11548259,Fc1c(cc(c(c1)-c2nc(c(nc2)N)C(=O)Nc3cncc(c3)CCCN4CCCC4)F)S(=O)(=O)N5CCCCC5,5.342972845964359,?,0E-15,,,,4.5397,5.342972845964359,5.342972845964359,0.13929035,1,5.342972845964359,5.342972845964359,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ11548262,S(=O)(=O)(N1CCCCC1)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cncc(c4)CCCN5CCCC5,5.755673389769364,?,0E-15,,,,1.7552,5.755673389769364,5.755673389769364,0.13929035,1,5.755673389769364,5.755673389769364,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ11548271,S(=O)(=O)(N1CCN(CC1)C)c2ccc(cc2)-c3nc(c(nc3)N)C(=O)Nc4cnccc4CN5CCCC5,7.105130343254747,?,0E-15,,,,0.0785,7.105130343254747,7.105130343254747,0.13929035,1,7.105130343254747,7.105130343254747,,,,,0.203537606,,,,38,,,0.4335,6.363010898187771,,,,,,,,21.9968,4.657640493878888,-10,1.304666673,UNMARKED,38
+AZ11549805,S(=O)(=O)(N1CCN(CC1)C)c2ccc(cc2)-c3cnc(c(c3)C(=O)Nc4cnccc4CN5CCCC5)N,7.131562819175788,0.02950689,0.041729043,,,,0.073864741,7.131562819175788,"7.152427340857888, 7.110698297493689",0.13929035,2,7.110698297493689,7.152427340857888,,,,,0.203537606,,,,38,0.007562407,8.121339951726664,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ11550743,Fc1c(cc(cc1)-c2nc(c(nc2)N)C(=O)Nc3cnccc3CCN4CCCC4)Cl,4.731148340372915,?,0E-15,,,,18.5717,4.731148340372915,4.731148340372915,0.13929035,1,4.731148340372915,4.731148340372915,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ11596733,Clc1cc(ccc1)C(=O)Nc2ncc(cc2)NC(=O)c3cc(ncc3)N4CCN(CC4)c5ncccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ11596736,Clc1cc(ccc1)C(=O)Nc2ncc(cc2)NC(=O)c3cc(ncc3)N4CCN(CC4)CC(=O)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ11596737,Clc1cc(ccc1)C(=O)Nc2ncc(cc2)NC(=O)c3cc(ncc3)N4CCN(CC4)CC(=O)N(C)c5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ11647963,Fc1c(cccc1Nc2ncnc3c2c(cc(c3)OCCCN4CCC(CC4)O)O[C@@H]5COCC5)Cl,5.589661499,?,0E-14,,,,2.5724,5.589661499,5.589661499,0.13929035,1,5.589661499,5.589661499,,,,,0.203537606,,,,36,0.3184,6.497026940934369,,,A,5.244,5.280337316981953,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ11677050,S2/C(=C(/C)\c1ccccc1)/C(=O)NC2=S,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,15,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ11680657,FS(=O)(=O)c1ccc(cc1)NC(=O)[C@](O)(C(F)(F)F)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ11754795,n41c(ncc1-c2nc(ncc2)Nc3ccc(cc3)OCCCN(C)C)cccc4,5.017073296229163,?,0E-15,,,,9.6145,5.017073296229163,5.017073296229163,0.13929035,1,5.017073296229163,5.017073296229163,,,,,0.203537606,,,,29,0.5037899562317614,6.297750495028863,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ11794028,S(=O)(=O)(C)c1cc(ccc1)-c2sc(c(c2)C(=O)N)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ11811982,N2c1c(cc(cc1)O)OC2=O,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,11,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,11
+AZ11823559,Clc1c(cccc1)Nc3cc2[nH]nc(c2cc3)NC(=O)[C@H]4COCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ11893495,S2/C(=C/c1occc1)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ11964114,Clc1cc2c(cc1)C(=O)NC(=N2)N(CCN(C)C)C,4.270984322067934,,,?,0E-16,,,,,0.13929035,,,,Active,53.5816,4.270984322067934,4.2709843220679335,0.203537606,1,4.2709843220679335,4.2709843220679335,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ11969019,Fc1c(cc(cc1)Nc2ncnc3c2c(cc(c3)OC)OC[C@H]4CNCC4)Cl,5.130633318,?,0E-14,,,,7.4023,5.130633318,5.130633318,0.13929035,1,5.130633318,5.130633318,,,,,0.203537606,,,,28,0.4631508393601376,6.334277544547622,,,A,16.56,4.780939667551139,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ11981765,S(=O)(=O)(N=C2SC(=Cc1ncccc1)C(=O)N2)c3ccc(cc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ11981766,S(=O)(=O)(N=C2SC(=Cc1ccncc1)C(=O)N2)c3ccc(cc3)C,5.410463677,?,0E-14,,,,3.8863,5.410463677,5.410463677,0.13929035,1,5.410463677,5.410463677,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ11982287,s1c(c(cc1)C)C=C2SC(=N)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ11983907,S(=O)(=O)(N=C2SC(=Cc1cnccc1)C(=O)N2)c3ccc(cc3)C,4.873501693,?,0E-14,,,,13.3813,4.873501693,4.873501693,0.13929035,1,4.873501693,4.873501693,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ11992706,s1c(nnc1CSc2ccc(cc2)C)NC(=O)c3ccc(cc3)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,24,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,24
+AZ12016304,N1(CCN(CCC1)C3=Nc2c(ccc(c2)C)C(=O)N3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ12017426,S(=O)(=O)(Nc1nc4c(nc1Nc2cc3c(cc2)N=S=N3)cccc4)c5ccc(cc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12020698,N(CCCN)c1nc(nc2c1cccc2)-c3c(cccc3)O,5.643496108105995,?,0E-15,,,,2.2725,5.643496108105995,5.643496108105995,0.13929035,1,5.643496108105995,5.643496108105995,,,,,0.203537606,,,,22,0.1691238303728957,6.771795193879044,,,A,3.479,5.458545571252411,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12022006,S=C1NC=Nc2c1n3c(c2C#N)CCCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,1.8822,5.725334230918612,,,A,14.82,4.829151796,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12039433,N2N=C(c1c(ccc(c1)OC)N=C2c3ccncc3)c4ccc(cc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,>30,<4.522878745280337,,,A,8.62,5.064492734175287,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12062353,Fc1ccc(cc1)-c3nc2n(ncc2C#N)c(c3)N,4.522878745280337,?,0E-15,,,,>29.99999999999991,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,6,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,9.886044519,5.004977438130292,>29.8050969018202,<4.525709461861433,,,,,,,,>29.99999999999991,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12078906,FC(F)(F)[C@]1(N(N=C(C1)CCCC)C(=O)Cc2ccc(cc2)C)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,>30,<4.522878745280337,,,A,3.113,5.506820879317485,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12083954,Fc1ccc(cc1)CN3c2sc5c(c2C(=O)N(C3=O)c4c(cc(cc4)OC)OC)CCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,>30,<4.522878745280337,,,A,9.274,5.032732908440215,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12098824,Fc1ccc(cc1)CNc2nc4c(c(n2)Nc3n[nH]c(c3)C(C)(C)C)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12100315,[nH]1nc(cc1-c2ccccc2)Nc3nc(nc4c3cccc4)NCc5ccccc5,4.715447455177402,?,0E-15,,,,19.2554,4.715447455177402,4.715447455177402,0.13929035,1,4.715447455177402,4.715447455177402,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12100316,Fc1ccc(cc1)CNc2nc5c(c(n2)Nc3n[nH]c(c3)-c4ccccc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12100321,Fc1ccc(cc1)[C@@H](Nc2nc4c(c(n2)Nc3n[nH]c(c3)C(C)(C)C)cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12105779,N(C[C@H](O)COc1ccc(cc1)Nc2ncnc(c2)N(C/C=C/c3ccccc3)c4c(ccc(c4)C)C)(C)C,4.651736036564273,?,0E-15,,,,22.2979,4.651736036564273,4.651736036564273,0.13929035,1,4.651736036564273,4.651736036564273,,,,,0.203537606,,,,39,,,,,,,,,,,,22.334,4.651033488,-10,1.304666673,UNMARKED,39
+AZ12128728,s1c(ccc1)/C=C/2\SC(=N)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ12134777,S2/C(=C\c1cc(c(cc1)OC)OC)/C(=O)NC2=S,5.266269976428996,0.4977134846249222,1.033045215718094,,,,>5.416640636661984,<5.266269976428996,"5.45020003581545, <4.522878745280337, 5.536077163621765, 5.555923960998431",0.13929035,4,<4.522878745280337,5.555923960998431,,,,,0.203537606,,,,18,0.1833156294482279,6.736800505611979,0.2984,6.525201181199368,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ12172270,Fc1ccc(cc1)[C@@H](Nc2nc5c(c(n2)Nc3n[nH]c(c3)C4CC4)cccc5Cl)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12177975,S1C(=NC(=O)C)NC(=O)C1=Cc2oc(cc2)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12177992,s1c(ccc1)C=C2SC(=NC(=O)C)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ12178011,s1c(c(cc1)C)C=C2SC(=NC(=O)C)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12178034,S2C(=Cc1c(n(c(c1)C)C)C)C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ12182597,S2C(=Cc1c(cccc1)O)C(=S)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,15,0.0523,7.281498311132726,0.122,6.913640169325252,A,30.22,4.519705539996994,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ12202343,S(C)c1nc(c(c(n1)C)CC=C)Nc2ccc(cc2)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,1.9019,5.720812321567853,,,A,3.768,5.423889105879160,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12207494,Clc1c(ccc(c1)C(=O)N2[C@H]3CN([C@@H](C2)C3)c4ncnc5[nH]ccc54)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12232497,S2\C(=C\c1ccncc1)\C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ12265172,N(C[C@@H](O)COc1ccc(cc1)Nc2nc(ccn2)N(CC=Cc3ccccc3)c4cc5c(cc4)CCC5)(C)C,4.731901982714127,?,0E-15,,,,18.5395,4.731901982714127,4.731901982714127,0.13929035,1,4.731901982714127,4.731901982714127,,,,,0.203537606,,,,40,,,,,,,,,,,,21.6793,4.663954744783341,-10,1.304666673,UNMARKED,40
+AZ12315445,Clc1c(nc(nc1)Nc2ccc(cc2)OC[C@H](O)CN(C)C)Nc3[nH]nc(c3)-c4c(cc(cc4)OC)OC,4.904353012970017,?,0E-15,,,,12.4637,4.904353012970017,4.904353012970017,0.13929035,1,4.904353012970017,4.904353012970017,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ12334082,n21nc(ccc1nnc2-c3ccc(cc3)OC)NCC(CN(C)C)(C)C,5.534022631714177,?,0E-15,,,,2.924,5.534022631714177,5.534022631714177,0.13929035,1,5.534022631714177,5.534022631714177,,,,,0.203537606,,,,26,0.3771,6.423543468,,,A,3.717,5.429807438904274,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12346971,Fc1c(nc(c(c1)C#N)N[C@@H](C)c2ccc(cc2)F)Nc3n[nH]c(c3)C4CC4,4.522878745280337,?,0E-15,,,,>29.99999999999999,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,19,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,>13.78175795495854,<4.860695381743123,>29.4813213497031,<4.530453055344043,,,,,,,,>29.99999999999999,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12359973,Fc1ccc(cc1)[C@@H](n3c2nc(c(cc2nc3)Cl)Nc4n[nH]c(c4)C5CC5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12359978,Fc1ccc(cc1)[C@@H](n3c2nc(c(cc2nc3)Cl)Nc4n[nH]c(c4)C)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12360452,FC(F)(F)c1cc(ccc1)C(=O)Nc2cc(c(cc2)Cl)C(=O)Nc3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12384849,N1(CCCC1)CCOc2c(cc(cc2)Nc3ncc(nc3C(=O)N)-c4cc(ccc4)O)OC,5.279419015309387,?,0E-15,,,,5.2551,5.279419015309387,5.279419015309387,0.13929035,1,5.279419015309387,5.279419015309387,,,,,0.203537606,,,,33,0.9587,6.018317272628715,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12392327,Fc1ccc(cc1)[C@@H](Nc3c(cc2ncn(c2c3)-c4n[nH]c(c4)C5CC5)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12421681,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ccc(cc3)F)Nc4n[nH]c(c4)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12428598,[nH]2c1ncnc(c1cc2)N3CCN(CC3)C(=O)Cc4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12431288,Fc1ccc(cc1)[C@@H](Nc2nc(c(cn2)C(C)C)Nc3n[nH]c(c3)C4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12436133,Fc1ccc(cc1)Cn2c5c(c(c2)CCC(=O)NC3CCN(CC3)Cc4ccccc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12436134,Fc1ccc(cc1)Cn2c4c(c(c2)CCC(=O)NCc3sccc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12436135,Fc1ccc(cc1)Cn2c4c(c(c2)CCC(=O)NCCc3sccc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12438420,[nH]2c1ncnc(c1cc2)N3CCN(CC3)C(=O)c4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12438487,[nH]2c1ncnc(c1cc2)N3CCN(CC3)C(=O)[C@H]5Oc4c(cccc4)OC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ12438693,S(=O)(=O)(N1CCCC1)c2cc(ccc2)C(=O)N3CCN(CC3)c4ncnc5[nH]ccc54,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
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+AZ12525649,Fc1c(ccc(c1)C#N)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
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+AZ12525661,Clc1cc(c(cc1)-c2nn(cc2)CCO)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ12525667,N(c1nc(ccn1)Nc2c(ccc(c2)C#N)C)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12525669,N(c1nc(ccn1)Nc2ccc(cc2)OCCOCC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12525671,Clc1c(c(ccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12525673,N(c1nc(ccn1)Nc2c(cc(c(c2)OC)C#N)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12525676,s1c(nc2c1cc(cc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12525681,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12525683,N1(CCCC1)CCOc2cc(ccc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12525685,Clc1c(cc(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12525687,FC(F)(F)c1cc(cc(c1)OC)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12525693,N(c1nc(ccn1)Nc2c(c(ccc2)C)C#N)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12525695,Clc1c(c(cc(c1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)Cl)OCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12525697,S(=O)(=O)(Nc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12525699,N(c1nc(ccn1)Nc2c(cccc2)CC#N)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12525701,Fc1c(ccc(c1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12528337,N(c1nc(ccn1)Nc2cc(cc(c2)OC)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12528339,[nH]1c2c(cc1C)cc(cc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12528341,Clc1c(cc(cc1)NC(=O)C)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12528343,[nH]1ncc2c1cccc2Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12528344,[nH]1c(nc2c1cc(cc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12528345,s1c2c(cc1)cc(cc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12528349,N(CCOC)C(=O)c1cc(ccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12528351,S(=O)(=O)(C)c1cc(c(cc1)OC)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12529039,N(c1nc(ccn1)Nc2c(cccc2)C#N)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529040,Brc1c(cccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,5.064810258021922,?,0E-15,,,,8.6137,5.064810258021922,5.064810258021922,0.13929035,1,5.064810258021922,5.064810258021922,,,,,0.203537606,,,,27,,,,,,,,,,,,5.2189,5.282421024636064,-10,1.304666673,UNMARKED,27
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+AZ12529042,Clc1c(ccc(c1)C)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529043,Clc1c(cc(cc1)Cl)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529044,Fc1c(ccc(c1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529045,Fc1cc(cc(c1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529046,Fc1c(cc(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529047,Clc1c(ccc(c1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529048,Clc1cc(c(cc1)OC)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12529049,N(c1nc(ccn1)Nc2cc(ccc2)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529051,Clc1ccc(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12529053,N(c1nc(ccn1)Nc2ccc(cc2)NC(=O)C)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12529057,Fc1c(cccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12529058,Fc1c(c(cc(c1)F)F)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12529059,Fc1c(cc(cc1)F)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ12529064,Fc1cc(ccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12529065,Fc1c(c(ccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12529068,N(c1nc(ccn1)Nc2ccc(cc2)C(=O)N)c3cc(c(c(c3)OC)OC)OC,4.856760299695588,?,0E-15,,,,13.9072,4.856760299695588,4.856760299695588,0.13929035,1,4.856760299695588,4.856760299695588,,,,,0.203537606,,,,29,,,,,,,,,,,,11.3912,4.943430522986132,-10,1.304666673,UNMARKED,29
+AZ12529069,N(c1nc(ccn1)Nc2c(ccc(c2)OC)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12529070,N(c1nc(ccn1)Nc2c(ccc(c2)NC(=O)C)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12529073,Clc1c(cc(cc1)OC)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12533743,Fc1c(cccc1Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12533753,N(c1nc(ccn1)Nc2c(cccc2)OCC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12534411,[N+](=O)([O-])c1c(nc(cc1)Cl)Nc2n[nH]c(c2)C3CC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12534919,Clc1c(cccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12534921,N(c1nc(ccn1)Nc2c(cccc2)OC)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12534926,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12534934,FC(F)(F)c1c(c(ccc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12534936,N(c1nc(ccn1)Nc2c(ccc(c2)OC)C)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12534939,Clc1c(ccc(c1)S(=O)(=O)C)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12534943,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12534945,Fc1c(cc(cc1Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12534948,Fc1c(cc(cc1)Cl)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12551301,n1(nc(cc1N)Oc2c3c(ncc2)cc(c(c3)OC)OC)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ12552411,Clc1cnc4c(c1Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)OCO4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12553652,Fc1cnc(nc1)[C@@H](Nc2nc(c(cc2C#N)Cl)Nc3n[nH]c(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12554713,Clc1c(c2c(cc1)OCO2)Nc3nc(ncc3)Nc4cc(ccc4)S(=O)(=O)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12554725,Clc1c(c2c(cc1)OCO2)Nc3nc(ncc3)Nc4cc(ccc4)S(=O)(=O)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12556780,[nH]1nc(c2c1cc(cc2)NC(=O)c3ccccc3)-c4ccccc4,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ12557930,n1(cnc2c1ccc(c2)OCC3(COC3)C)-c4nc5c(cc4)cccc5N6CCC(CC6)N,4.744218703404138,,,?,0E-16,,,,,0.13929035,,,,Active,18.0211,4.744218703404138,4.7442187034041385,0.203537606,1,4.7442187034041385,4.7442187034041385,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ12561101,Fc1cnc(nc1)[C@@H](Nc2nc(c(cn2)Cl)Nc3n[nH]c(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,>29.9999999999999,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12564860,Fc1cnc(cc1)[C@@H](Nc2nc(c(cc2C#N)Cl)Nc3n[nH]c(c3)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12565123,S(=O)(=O)(CCO)c1cc(ccc1)Nc2nc(ccn2)-c3n4c(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12565797,Clc1c(c2c(cc1)OCO2)N(C)c3nc(ncc3)Nc4cc(ccc4)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12565805,Clc1c(c2c(cc1)OCO2)N(CC#N)c3nc(ncc3)Nc4cc(ccc4)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12565827,Clc1c(c2c(cc1)OCO2)N(CCO)c3nc(ncc3)Nc4cc(ccc4)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12566134,S(=O)(=O)(N)c1cc(ccc1)Nc2nc(ccn2)-c3n(c(nc3)C)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12567449,n41c(nc(c1C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cnccc3)C)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,8.1106,5.090947016682737,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12574108,s1c(nc(c1)C(=O)N2CCC(CC2)O)-c3sc(c(c3)C(=O)N[C@@H]4CNCCC4)NC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,4.371534195222543,5.359366120103366,4.570516237800715,5.340034743788767,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12575105,Fc1cnc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC(C)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12576774,Clc1c(c2c(cc1)OCO2)Nc3nc(ncc3)Nc4cc(cc(c4)N5CCOCC5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12577083,Fc1c(nc(nc1Nc2n[nH]c(c2)OC(C)C)N[C@@H](C)c3ncc(cc3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12577662,Fc1c(nc(nc1Nc2n[nH]c(c2)OC(C)C)N[C@@H](C)c3ccc(cc3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12578904,[nH]1nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)CCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12578910,[nH]1nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)CCCOCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12578983,Fc1ccc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC(C)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12578984,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC(C)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12578985,Fc1c(nc(nc1Nc2n[nH]c(c2)OC(C)C)N[C@@H](C)c3ncc(cn3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12580795,Clc1c(c2c(cc1)OCO2)Nc3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12584373,Fc1cnc(nc1)[C@@H](Nc2nc(nc(c2Cl)NS(=O)(=O)C)Nc3n[nH]c(c3)OC(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12584389,Fc1c(nc(nc1Nc2n[nH]c(c2)OC(C)C)N[C@@H](C)c3ncc(cc3)F)NS(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12584830,[nH]2c1ncnc(c1cc2)N3C[C@@H](CCC3)COc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12585512,Fc1ccc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12585513,Fc1cnc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12586395,S(=O)(=O)(N(C)C)c1cc(ccc1)Nc2nccc(c2)Nc3c4c(ccc3)OCO4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12587703,Clc1nc(c(cc1Cl)C#N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,11,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,11
+AZ12587898,S(=O)(=O)(N1CCN(CC1)C)c2cc(ccc2)Nc3nc(ccn3)-c4n(c(nc4)C)C5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12589166,Clc1c(c2c(cc1)OCO2)Nc3cc(ncc3)Nc4cc(ccc4)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12589168,Fc1c(c(ccc1Nc2cc(ncc2)Nc3cc(ccc3)S(=O)(=O)C)F)Cl,5.342217742188462,?,0E-15,,,,4.5476,5.342217742188462,5.342217742188462,0.13929035,1,5.342217742188462,5.342217742188462,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12589194,S(=O)(=O)(N)c1cc(ccc1)Nc2nccc(c2)Nc3c4c(ccc3)OCO4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12589668,Fc1cnc(nc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,>30,<4.522878745280337,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12594678,Fc1cnc(cc1)[C@H](Nc2nc(nc(c2)N(S(=O)(=O)C)C)Nc3n[nH]c(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12595914,Clc1c(c2c(cc1)OCO2)Nc3cc(ncc3)Nc4cc(cc(c4)N5CCOCC5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12595979,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3)F)Nc4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12595980,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3)F)Nc4n[nH]c(c4)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12597844,Clc1c(c2c(cc1)OCO2)Nc3cc(ncc3)Nc4cc(cc(c4)S(=O)(=O)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12597948,Fc1cc(cc(c1)Nc2nccc(c2)Nc3c4c(ccc3Cl)OCO4)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12597966,Fc1ccc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC(C)C)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12597968,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC(C)C)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12598163,Clc1c(c2c(cc1)OCO2)Nc3cc(ncc3)Nc4cc(cc(c4)C(=O)N)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12598903,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cn3)F)Nc4n[nH]c(c4)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12599453,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(ccc3)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12599454,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(ccc3)S(=O)(=O)N)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12600030,[N+](=O)([O-])c1c(nc(cc1)N[C@@H](C)c2ncc(cn2)F)Nc3n[nH]c(c3)C4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12600032,Fc1cnc(cc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C5CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12600034,Fc1cnc(nc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C5CC5)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>10.21175792897579,<4.990899488751854,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12603581,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12603776,Clc1c(c2c(cc1)OCO2)Nc3c(cnc(c3)Nc4cc(ccc4)S(=O)(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12604184,[nH]1nc(cc1O[C@@H](COC)C)Nc2nc(ncc2)NCc3onc(c3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12605050,n1(cnc2c1cccc2)-c3nc(ncc3)NCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12605056,n1(cnc2c1cccc2)-c3nc(ncc3)NCCc4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12605060,n1(cnc2c1cccc2)-c3nc(ncc3)N[C@H](CCO)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12605063,s1cc(cc1)CNc2nc(ccn2)-n3cnc4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12605068,n1(cnc2c1cccc2)-c3nc(ncc3)NC[C@@H]4OCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12605833,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(ccc3)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12605834,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(ccc3)S(=O)(=O)N)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12606099,Fc1cnc(nc1)[C@@H](Nc3nc2n(cnc2cn3)-c4n[nH]c(c4)C5CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12606147,Fc1cnc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12606149,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12606338,Fc1ccc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)C)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12606592,Fc1c(c(c(cc1)Cl)[C@H](Oc2c(ncc(c2)-c3cn(nc3)C4CCNCC4)N)C)Cl,4.522878745280337,?,0E-15,,,,>29.9999999999999,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,7,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>20.68435607516084,<4.684357994582698,>30,<4.522878745280337,,,,,,,,>29.9999999999999,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12607052,Clc1c(nc(nc1)Nc2ccc(cc2)OCCN3CCOCC3)Nc4c(cccc4)C(=O)N,4.614833605236166,?,0E-15,,,,24.2754,4.614833605236166,4.614833605236166,0.13929035,1,4.614833605236166,4.614833605236166,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12607054,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4c(cccc4)C(=O)N,5.700819689254653,?,0E-15,,,,1.9915,5.700819689254653,5.700819689254653,0.13929035,1,5.700819689254653,5.700819689254653,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12607391,Fc1c(nc(nc1Nc2n[nH]c(c2)C)N[C@@H](C)c3ccc(cc3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12607394,Fc1c(nc(nc1Nc2n[nH]c(c2)C)N[C@@H](C)c3ncc(cc3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12607399,Fc1c(nc(nc1Nc2n[nH]c(c2)C)N[C@@H](C)c3ncc(cn3)F)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12609721,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)N(C)c4c(ccc(c4)CO)C)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12609730,Clc1nc(c(cn1)Cl)Nc2c(cccc2)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12609824,Clc1nc(ccn1)Nc2c(cccc2)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12609865,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3)F)Nc4n[nH]c(c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>29.3461317416754,<4.532449137140802,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12610850,n1(cncc1)-c2nc(ncc2)NCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ12610866,n1(cncc1)-c2nc(ncc2)NCc3cc(ccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12610922,Clc1cc(c(cc1)C)Nc2ncnc(c2)-n3cncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12610926,n1(cncc1)-c2ncnc(c2)Nc3ccc(cc3)C(=O)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12610952,FC(F)(F)c1cc(c(cc1)Nc2ncnc(c2)-n3cncc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12610977,n1(cnc2c1cccc2)-c3ncnc(c3)NCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12611005,n1(cnc2c1cccc2)-c3ncnc(c3)Nc4cc5c(cc4)CCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12611046,FC(F)(F)c1cc(ccc1)Nc2ncnc(c2)-n3cnc4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12611375,n1(cnc2c1cccc2)-c3nc(ccn3)N[C@H](CO)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12611767,Clc1c(c(ccc1)Cl)Cc2c[nH]c3ncc(cc32)-c4cn(nc4)C5CCNCC5,4.908185372,?,0E-14,,,,12.3542,4.908185372,4.908185372,0.13929035,1,4.908185372,4.908185372,,,,,0.203537606,,,,29,,,5.9824,5.223124552189856,,,,,,,,23.6454,4.626253334796223,-10,1.304666673,UNMARKED,29
+AZ12613486,Fc1ccc(cc1)[C@@H](Nc2nc(cc(n2)Nc3n[nH]c(c3)C)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12614507,Fc1cnc(nc1)[C@@H](Nc2nc(cc(n2)Nc3n[nH]c(c3)C)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12614518,Fc1cnc(cc1)[C@@H](Nc2nc(cc(n2)Nc3n[nH]c(c3)C)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12614721,Fc1ccc(cc1)[C@@H](Nc2nc(cc(n2)Nc3n[nH]c(c3)C)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12620347,Fc1cnc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12620794,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC)Cl)N(S(=O)(=O)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12627920,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCC(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12628124,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12628390,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)NCCCN4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12628409,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)NCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12628414,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCN(CC4)CCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12629482,N2N=C(c1c(cccc1)C2=O)Cc3cc(ccc3)C(=O)N4CCN(CC4)c5ncccc5C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12629495,N2N=C(c1c(cccc1)C2=O)Cc3cc(ccc3)C(=O)N4CCN(CC4)c5ncc(cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12632162,Fc1cnc(cc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12632163,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3n[nH]c(c3)OC)Cl)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12632651,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCCCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12632919,s1c(c(cc1-c2nnn(c2)Cc3ccc(cc3)C(C)(C)C)C(=O)N[C@@H]4CNCCC4)NC(=O)N,4.714879508129738,0.1652445908136628,0.651344727,,,,>19.28059765261645,<4.714879508129738,"4.758286706660227, 4.564203396298933, 4.889349694698178, <4.522878745280337, 4.686103265474779, 4.701282252501309, 4.7019158030895465, 4.549670816392818, 4.574703858990282, <4.522878745280337, 4.723945106623189, 4.606702131841307, <4.522878745280337, <4.522878745280337, 4.822503901435989, 5.174223472034573, 4.969643194689158, 4.585693638937749, 4.753257750875095, 4.75646341932523, 4.72176099990221, 4.626950001641801, 4.618624962157726, 4.730104298182518, 4.816815599701785, 5.027482435337692, 4.880618724642341, 4.719751800702739, 4.676675695346968, 4.556309970696618, 4.581774965550968, 4.659748286515587, 4.544588641039313, 4.779063357341788, 4.687295968276721, <4.522878745280337, 5.087193607338707, 4.7884629921984185, 4.944736374215816",0.13929035,39,<4.522878745280337,5.174223472034573,,,,,0.203537606,,,,34,2.072832546321235,5.683435780948155,0.4059167533184453,6.391563023766223,,,,,,,,>29.99999999999999,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12640879,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12642452,Clc1cc(ccc1)Cc2c[nH]c3ncc(cc32)-c4cn(nc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12643269,[nH]1nc(cc1CCc2c(cccc2)OCc3ccccc3)Nc4nc(ncc4)NCc5onc(c5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12643276,[nH]1nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)OCc4cc(ccc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12643288,Fc1cc(ccc1)Cc2c[nH]c3ncc(cc32)-c4cc(ccc4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12644411,[nH]1nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)OCc4cc(ccc4)C(=O)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12644727,N1(CCN(CC1)c2ncc(c3c2cccc3)C(=O)N)C[C@@H]4OCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12644732,N1(CCC(CC1)C(O)(C)C)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12644746,N1C[C@H](CC1)N(c2ncc(c3c2cccc3)C(=O)N)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12647846,Clc1cc(ccc1)CNc2nc(ccn2)-n3cncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12647848,n1(cncc1)-c2nc(ncc2)NCc3occc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ12647854,n1(cncc1)-c2nc(ncc2)NCc3cc4c(cc3)OCO4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12650903,N(CCOCC)c1ncc(c2c1cccc2)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12650905,N([C@H](CO)CC)c1ncc(c2c1cccc2)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12650919,N1C[C@H](CC1)N(C)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12650938,N1C[C@H](CC1)N(CC)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12652430,N1C[C@@H](CC1)N(c2ncc(c3c2cccc3)C(=O)N)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12652431,N1C[C@H](CC1)N(c2ncc(c3c2cccc3)C(=O)N)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12652449,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)N(C)c3c(ccc(c3)OC)NC(=O)C)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ12659602,Clc1ccc(cc1)Cc2c[nH]c3ncc(cc32)-c4cn(nc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12659603,n1(ncc(c1)-c3cnc2[nH]cc(c2c3)Cc4ccccc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12659604,[nH]2c1ncc(cc1c(c2)Cc3ccc(cc3)N(C)C)-c4cc(ccc4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12664552,[nH]1nc(cc1OCc2cocc2)Nc3nc(ncc3)NCc4onc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12666212,N(C[C@H]1OCCC1)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12666213,N1([C@H](CCC1)COC)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12666367,N([C@@H](CO)C(C)C)c1ncc(c2c1cccc2)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12666948,FC(F)(F)Oc1cc(ccc1)CCc2[nH]nc(c2)Nc3nc(ncc3)NCc4onc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12666950,Clc1c(ccc(c1)C(=O)NCC(CN(C)C)(C)C)Nc2nc3c(cn2)NC(=O)CCN3C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12668381,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)F)Cl,4.768066937710580,0.3467484670685932,0.490376385,,,,>17.05819451172955,<4.768066937710580,"<4.522878745280337, 5.013255130140822",0.13929035,2,<4.522878745280337,5.013255130140822,,,,,0.203537606,,,,34,,,,,,,,,,,,>12.5593391545893,<4.901033211639095,-10,1.304666673,UNMARKED,34
+AZ12669806,S(=O)(=O)(Nc1ccccc1)c2cc(ccc2)Nc3nc(ccn3)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12671004,Fc1cnc(cc1)[C@@H](Nc2nc(cc(n2)Nc3n[nH]c(c3)OC)N(S(=O)(=O)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12672857,[nH]1ncc2c1cccc2N(C)c3nc(ncc3)Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,>29.63452378561194,<4.528202047299356,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12672971,[nH]1nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)CCc4c(ccc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12675559,N1(CCOCC1)CCNc2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12675676,N1([C@@H](CCC1)COC)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12677247,N1(CCN(CC1)C(=O)C)c2cc(c(cc2)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ12677888,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Nc4cc(ccc4)OC)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12677907,Clc1c(ccc(c1)Cl)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12678673,n1(cncc1)CCCNc2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12682157,FC(F)(F)c1cc(cc(c1)CCc2[nH]nc(c2)Nc3nc(ncc3)NCc4onc(c4)C)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12684173,[nH]1nc(c2c1nccc2)N3CCN(CC3)C(=O)c4c(occ4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12690765,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12693715,Fc2c(nc1n(cnc1c2)Cc3ncc(cc3F)F)Nc4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12694075,FC(F)(F)c1cc(cc(c1)Nc2nc(ccn2)-c4n3ncccc3nc4)S(=O)(=O)N5CCNCC5,5.049752011879748,?,0E-15,,,,8.9176,5.049752011879748,5.049752011879748,0.13929035,1,5.049752011879748,5.049752011879748,,,,,0.203537606,,,,35,,,6.1324,5.212369525029818,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12695800,n1(ncc(c1)-c3cnc2[nH]cc(c2c3)[C@H](C)c4ccccc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12695804,n1(ncc(c1)-c3cnc2[nH]cc(c2c3)[C@H](C)c4ccccc4)C5CCN(CC5)C=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12698729,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12698734,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12698737,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCN(CC5)C)F)Cl,4.699158963537253,?,0E-15,,,,19.9913,4.699158963537253,4.699158963537253,0.13929035,1,4.699158963537253,4.699158963537253,,,,,0.203537606,,,,36,,,,,,,,,,,,5.6515,5.247836268063112,-10,1.304666673,UNMARKED,36
+AZ12698738,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCN(CC5)C)F)Cl,5.067612493960873,?,0E-15,,,,8.5583,5.067612493960873,5.067612493960873,0.13929035,1,5.067612493960873,5.067612493960873,,,,,0.203537606,,,,37,,,,,,,,,,,,8.1991,5.086233816699844,-10,1.304666673,UNMARKED,37
+AZ12701450,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCC(CC4)O)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12701454,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C(=O)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ12701810,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)CCO)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12701817,Fc1c(c(ccc1N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)CCO)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ12702546,Clc1cc2c(cc1)OC(=O)N2CC(=O)Nc3nocc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ12702684,Fc1c(cc(cc1)CC2=NNC(=O)c3c2cccc3)C(=O)N4CCS(=O)(=O)CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12709258,s3c1c(nc(nc1C(=O)N)NCCc2ncccc2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,>30,<4.522878745280337,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12709260,s2c1c(nc(nc1C(=O)N)N(CCOC)C)cc2,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,>30,<4.522878745280337,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ12709263,s3c1c(nc(nc1C(=O)N)N2CCNCC2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,5.3083,5.275044540844742,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ12709266,s3c1c(nc(nc1C(=O)N)N2CCN(CC2)CCO)cc3,5.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>3.163,<5.499900808084277,<5.499900808084277,0.203537606,1,<5.499900808084277,<5.499900808084277,21,,,13.2107,4.879074169661555,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12709267,s2c1c(nc(nc1C(=O)N)N(CCN(C)C)C)cc2,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,19,,,21.0179,4.677410678601428,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ12709268,s3c1c(nc(nc1C(=O)N)NCCN2CCOCC2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,>30,<4.522878745280337,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12709269,s3c1c(nc(nc1C(=O)N)NCCCN2CCCC2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,13.5563,4.867858828820871,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12709270,s3c1c(nc(nc1C(=O)N)NCCN2CCCCC2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,>30,<4.522878745280337,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12709271,s2c1c(nc(nc1C(=O)N)N(CCCN(C)C)C)cc2,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,20,,,10.5692,4.975957883906782,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ12709273,s3c1c(nc(nc1C(=O)N)NCCN2CCCC2)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,20,,,>30,<4.522878745280337,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ12709274,s2c1c(nc(nc1C(=O)N)N(CCO)C)cc2,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,17,,,8.1772,5.087395380035082,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ12709275,s2c1c(nc(nc1C(=O)N)NCCCO)cc2,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,17,,,6.1962,5.207874572595441,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ12709276,s3c1c(nc(nc1C(=O)N)N2[C@@H](CCC2)CO)cc3,4.363012901857822,,,0.4504178966246746,0.6369870981421775,,,,,0.13929035,,,,Active;Not Active,43.3498,4.363012901857822,"4.3630129018578225, <5",0.203537606,2,4.3630129018578225,<5,19,,,1.4523,5.837943662639448,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ12709277,s3c1c(nc(nc1C(=O)N)N2C[C@H](CCC2)CO)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,20,,,2.3923,5.621184359727524,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ12710365,N1(CCOCC1)c2nc(cc(c2)Nc3nc(ccn3)N(C)c4c(ccc(c4)CO)C)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12713701,Clc2cc1[nH]nc(c1cc2)NC(=O)c3nn(c(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12713766,[nH]1nc(cc1CCc2c(nc(nc2)OC)OC)Nc3nc(ncc3)NCc4onc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12714250,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ncc(cc3)F)Nc4n[nH]c(c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12716193,N1(CCN(CC1)c2nc(nc(c2)Nc3nccc(c3)Nc4c(ccc(c4)NC(=O)c5ccc(cc5)C#N)C)C)C,4.607454284914676,?,0E-16,,,,24.6914,4.607454284914676,4.6074542849146765,0.13929035,1,4.6074542849146765,4.6074542849146765,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ12716271,FC(F)(F)c1cc(cc(c1)Nc2nc(ccn2)-c4n3ncccc3nc4)S(=O)(=O)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12717749,Fc1c(ccc(c1)C)Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12718037,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)N(C)c4c(ccc(c4)CO)C)N5CCOCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ12718665,N1(CCC(CC1)Nc2ncc(c3c2cccc3)C(=O)N)C(=O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12719701,N([C@H](CO)c1ccccc1)c2ncc(c3c2cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12726574,N1(CCN(CC1)c2nc(nc(c2)Nc3nccc(c3)Nc4ccc(cc4)-c5cnccc5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ12738945,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ncc(cc3)F)Nc4n[nH]c(c4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
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+AZ12740249,Clc1c(ccc(c1)Nc2cc(ncc2)Nc3c(cc(cc3)N4CCN(CC4)C)OC)Oc5cc(ccc5)Cl,4.782318694054952,?,0E-15,,,,16.5075,4.782318694054952,4.782318694054952,0.13929035,1,4.782318694054952,4.782318694054952,,,,,0.203537606,,,,38,,,,,,,,,,,,22.3548,4.650629211248194,-10,1.304666673,UNMARKED,38
+AZ12740521,Fc1c(ccc(c1)C(=O)NC2CCN(CC2)C)Nc3nc4c(cn3)C(=O)NCCN4C5CCCC5,5.867964561672501,?,0E-15,,,,1.3553,5.867964561672501,5.867964561672501,0.13929035,1,5.867964561672501,5.867964561672501,,,,,0.203537606,,,,35,0.1357621449447526,6.867221309094100,1.1502,5.939226636738294,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12741778,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)NCc4c(cccc4)OC)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12741795,Fc1c(ccc(c1)F)CNc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12741809,Fc1c(c(ccc1)Cl)CNc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12744091,Clc1c(ccc(c1)C(=O)NC2CCN(CC2)CC)Nc3nc4c(cn3)C(=O)NCCN4C5CCCC5,5.930590929328207,?,0E-15,,,,1.1733,5.930590929328207,5.930590929328207,0.13929035,1,5.930590929328207,5.930590929328207,,,,,0.203537606,,,,36,0.1497267845109886,6.824700502096438,2.9999,5.522893222004348,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12744092,Clc1c(ccc(c1)C(=O)NCCCN(CC)CC)Nc2nc3c(cn2)C(=O)NCCN3C4CCCC4,5.767181707372640,?,0E-16,,,,1.7093,5.767181707372640,5.7671817073726395,0.13929035,1,5.7671817073726395,5.7671817073726395,,,,,0.203537606,,,,36,0.2131896808009243,6.671233820657084,6.9395,5.158671819900135,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12744093,Clc1c(ccc(c1)C(=O)NCCCN(C)C)Nc2nc3c(cn2)C(=O)NCCN3C4CCCC4,5.635580344649765,?,0E-15,,,,2.3143,5.635580344649765,5.635580344649765,0.13929035,1,5.635580344649765,5.635580344649765,,,,,0.203537606,,,,34,0.2708453433234546,6.567278626889822,4.6371,5.333753538354809,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12744094,Clc1c(ccc(c1)C(=O)NCCN2CCCC2)Nc3nc4c(cn3)C(=O)NCCN4C5CCCC5,5.553540503405308,?,0E-16,,,,2.7955,5.553540503405308,5.5535405034053085,0.13929035,1,5.5535405034053085,5.5535405034053085,,,,,0.203537606,,,,35,0.3152989058020976,6.501277536403810,4.9286,5.307276427,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12744583,Fc1c(ccc(c1)F)Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCCOC,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,>30,<4.522878745280337,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ12747417,Fc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)-c3n4c(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,11.9996,4.920833230676386,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12749821,N1(CCN(CC1)c2cc(c(cc2)Nc3nccc(c3)Nc4nc5c(cc4)cccc5)OC)C,4.796067347235308,?,0E-15,,,,15.9931,4.796067347235308,4.796067347235308,0.13929035,1,4.796067347235308,4.796067347235308,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ12749844,s1c(nc(c1)-c2ccc(cc2)NC(=O)C)Nc3cc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)C)OC,4.824363540555383,?,0E-15,,,,14.9843,4.824363540555383,4.824363540555383,0.13929035,1,4.824363540555383,4.824363540555383,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ12752273,N1(CCN(CC1)c2nc(nc(c2)Nc3nccc(c3)Nc4cc(ccc4)-c5nc(ncc5)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12753093,N1(CCN(CC1)c2cc(c(cc2)Nc3nccc(c3)Nc4cc(ccc4)Oc5ccccc5)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12754734,Fc1c(cc(cc1)Nc2nc(c(cn2)-c3cncnc3)NCCCN(C)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,>29.80270121985589,<4.525744371101190,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12755366,Fc1cc(cc(c1)CCc2n[nH]c(c2)Nc3nc(ncc3)NCc4onc(c4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ12755376,Fc1cnc(cc1CCc2[nH]nc(c2)Nc3nc(ncc3)NCc4onc(c4)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
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+AZ12757366,Fc2cc1[nH]c(nc1cc2)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,6.084375051791124,0.010628392,0.015030816,,,,0.823426706,6.084375051791124,"6.0918904596074475, 6.0768596439747995",0.13929035,2,6.0768596439747995,6.0918904596074475,,,,,0.203537606,,,,28,0.060471584,7.218448651708835,0.1208186887229594,6.917865882093337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12757574,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3)F)Nc4n[nH]c(c4)OCC,4.525843276398545,0.005134719,0.008893593,,,,>29.79591478915225,<4.525843276398545,"4.531772338634962, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,4.531772338634962,,,,,0.203537606,,,,28,,,20.98427650146652,4.678105999854321,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ12759387,Clc1c(cccc1C(=O)Nc2cc(c(cc2)Cl)-c3[nH]c4c(n3)cccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12759388,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C)OC)-c4n5c(nc4)cccc5,5.475871541984488,,,0.06599321,0.093328492,,,,,0.13929035,,,,Active,3.342939046976478,5.475871541984488,"5.429207295879083, 5.522535788089894",0.203537606,2,5.429207295879083,5.522535788089894,32,0.1202,6.920095532,0.8492654002136199,6.070956569077123,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ12761731,Clc1c(cc(cc1)NC(=O)c2ccc(cc2)-c3ccccc3)-c4[nH]c5c(n4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12761733,Clc1c(cc(cc1)NC(=O)c2cc(ccc2)OCc3ccccc3)-c4[nH]c5c(n4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12761734,Clc1c(ccc(c1)C(=O)Nc2cc(c(cc2)Cl)-c3[nH]c4c(n3)cccc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12761737,Clc1c(cc(cc1)NC(=O)c2cc(ccc2)OC)-c3[nH]c4c(n3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12761757,[nH]1nc(cc1CCc2cc(cc(c2)C(=O)NC)C)Nc3nc(ncc3)NCc4onc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12762087,Clc1c(cc(cc1)NC(=O)c2c(ccc(c2)Cl)Cl)-c3[nH]c4c(n3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12766409,[nH]1nc(cc1CCc2cc(ccc2)C(=O)NC)Nc3nc(ncc3)NCc4onc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12766789,N1(C[C@H](CCC1)COc2ncc(cc2C(=O)N)-c3ccc(cc3)C(=O)OC(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12766801,Fc1c(cc(cc1)OC(C)C)-c2cnc(c(c2)C(=O)N)OC[C@@H]3CN(CCC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12766910,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3cnc(cc3)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12766919,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3c(nccc3)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12767459,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3c(ccc(c3)C)OCCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
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+AZ12767486,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3c(cccc3)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ12767858,Fc1ccc(cc1)-c2cnc(c(c2)C(=O)N)OC[C@@H]3CN(CCC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ12767891,Fc1c(ccc(c1)-c2cnc(c(c2)C(=O)N)OC[C@@H]3CN(CCC3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12769364,S3/C(=C/c1c(cccc1)N2CCN(CC2)C)/C(=O)NC3=O,6.522142317878353,0.1669383164937399,0.32907778,,,,0.300509138,6.522142317878353,"6.341320971417551, 6.670398751643481, 6.554707230574028",0.13929035,3,6.341320971417551,6.670398751643481,,,,,0.203537606,,,,21,0.02859166,7.543760633021398,0.2389,6.621783850250122,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,21
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+AZ12771406,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3cnc(cc3)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12771462,N1(C[C@H](CCC1)COc2ncc(cc2C(=O)N)-c3c(cccc3)OCc4ccccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12771506,N1(C[C@@H](CCC1)COc2ncc(cc2C(=O)N)-c3c(ccc(c3)C(C)(C)C)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ12774248,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OCCN3CCC(CC3)O)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,14.1394,4.849569019267394,13.4121,4.872503217151487,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ12793996,n1(nc(nc1N)Nc2ccc(cc2)N3CCN(CC3)C)C(=O)c5cc4[nH]ccc4cc5,4.752002198,?,0E-14,,,,17.701,4.752002198,4.752002198,0.13929035,1,4.752002198,4.752002198,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12796040,n1(ncc(c1)-c2cnc(c(c2)-c3[nH]c4c(n3)cncc4)N)C5CCN(CC5)C,6.821023053,?,0E-14,,,,0.151,6.821023053,6.821023053,0.13929035,1,6.821023053,6.821023053,,,,,0.203537606,,,,28,0.010424262,7.981954670720417,0.1936,6.713094647027625,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12796489,S3C(=Cc2cc1n(ccc1cc2)C)C(=O)NC3=O,5.941501204679525,0.006199763,0.00876779,,,,1.144191705965395,5.941501204679525,"5.945885099489415, 5.9371173098696355",0.13929035,2,5.9371173098696355,5.945885099489415,,,,,0.203537606,,,,18,0.064547545,7.190120270911455,0.3231,6.490663041982356,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ12798695,Fc1cc(ccc1)CNc2nc3c(cn2)C(=O)NN3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
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+AZ12800023,n1(ncc(c1)-c2cnc(c(c2)-c3[nH]c4c(n3)cncc4)N)C5CCNCC5,7.300657144262998,,,0.024123446,0.034115705,,,,,0.13929035,,,,Active,0.050042945,7.300657144262998,"7.283599291720927, 7.317714996805069",0.203537606,2,7.283599291720927,7.317714996805069,27,0.008438009,8.073760003181572,0.1763,6.753747687700678,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ12804370,S(=O)(=O)(N1CCCCC1)c2cc(ccc2)Nc3nc(ccn3)[C@@H]5c4c(cccc4)NC5=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12806844,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Oc4ccccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12808329,Fc1cc(c(cc1)OC)C2=CNC(=O)C(=C2)c3[nH]nc(n3)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12808330,Clc1cc(c(cc1)OCC)C2=CNC(=O)C(=C2)c3[nH]nc(n3)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12808331,Fc1c(cccc1)C2=CNC(=O)C(=C2)c3[nH]nc(n3)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12808353,Fc1cc(cc(c1)C2=CNC(=O)C(=C2)c3[nH]nc(n3)COC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12810403,FC(F)(F)c1c(nc(nc1)Nc2cc3c(cc2)NC(=O)C3)NCc4c(nccc4)N(S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,16.2018,4.790436733195567,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12810463,n41c(ncc1-c2nc(ncc2C#N)Nc3cc(c(c(c3)OC)OC)OC)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12815935,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12816313,Clc1ccc(cc1)Oc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12816318,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Oc4cc(ccc4)C)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12816322,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Oc4cc(ccc4)OC)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12816329,Clc1c(ccc(c1)Oc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12816333,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Oc4c5c(ccc4)OCO5)N6CCOCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12816338,Clc1cc(ccc1)Oc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12816342,Fc1c(c(ccc1Oc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12816346,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)Oc4c(ccc(c4)C)C)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12820649,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccc(cc3)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12821011,S(=O)(=O)(C)c1cc(cc(c1)OC)Nc2nc(ccn2)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12823191,Fc1cnc(nc1)[C@@H](Nc3nc2[nH]ccc2c(n3)Nc4n[nH]c(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12823600,S(=O)(=O)(C)c1cc(cc(c1)O)Nc2nc(ccn2)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12823647,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCOCC3)OC)Nc4c(cccc4)C(=O)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12824509,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccc(cc3)C#N)c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12824510,N1(CCCCC1)C2CCN(CC2)C(=O)c3c(nccc3)NCc4ccc(cc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12824984,Clc1cc(ccc1)CNc2ncccc2C(=O)N3CCC(CC3)N4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12824985,N(CC)(Cc1ccncc1)C(=O)c2c(nccc2)NCc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12825865,N(CCNC(=O)c1c(nccc1)NCc2ccc(cc2)OC)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12825880,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccccc3)c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12826929,s1c(nc(c1C(=O)OCC)C)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12830462,N(CCN(C)C(=O)c1c(nccc1)NCc2ccc(cc2)OC)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12830467,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccc(cc3)OC)c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12830588,N(CCN(C)C(=O)c1c(nccc1)NCc2ccccc2)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12830601,N1(CCCC1)C2CCN(CC2)C(=O)c3c(nccc3)NCc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12830618,Clc1cc(ccc1)CNc2ncccc2C(=O)N(CCc3ncccc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12830621,N(CCc1ncccc1)(C)C(=O)c2c(nccc2)NCc3ccccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12830636,N(CCc1ncccc1)(C)C(=O)c2c(nccc2)NCc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12830639,N1([C@@H](CCC1)CO)C(=O)c2c(nccc2)NCc3ccc(cc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12830646,N(CCc1ncccc1)(CC)C(=O)c2c(nccc2)NCc3ccc(cc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12831902,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)CCO)OC)-c4n5c(nc4)cccc5,5.600698828578201,0.1936758683720182,0.48240481,,,,2.507847774,5.600698828578201,"5.480263860691813, 5.671212799645465, 5.811324577030168, 5.711773138262407, 5.328919767261151",0.13929035,5,5.328919767261151,5.811324577030168,,,,,0.203537606,,,,34,0.2827193401047998,6.548644481522860,,,,,,,,,,>29.99999999999998,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12831906,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c4n5c(nc4)cccc5,5.776581943094706,?,0E-15,,,,1.6727,5.776581943094706,5.776581943094706,0.13929035,1,5.776581943094706,5.776581943094706,,,,,0.203537606,,,,31,0.1658078104312339,6.780395015720042,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12834474,FC(F)(F)c1c(cc(cc1)CNc2ncnc3c2c(ccc3)OCCN4CCOCC4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12835369,Clc1c(nc(nc1)Nc2scnn2)-c3c[nH]c4c3cccc4,5.074785919501487,?,0E-15,,,,8.4181,5.074785919501487,5.074785919501487,0.13929035,1,5.074785919501487,5.074785919501487,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12835370,Clc1c(nc(nc1)Nc2scc(n2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12835373,Clc1c(nc(nc1)Nc2ncccc2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12835374,Clc1c(nc(nc1)Nc2nc(cc(n2)C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12836393,Clc1cc(ccc1)CNc2ncnc3c2c(ccc3)OCCN4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12842391,n1(nc(cc1Nc2nc(ncc2)NCc3onc(c3)C)OC4CCCC4)-c5nc(ncc5)NCc6onc(c6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ12843701,N(CCCN(C)C(=O)c1c(nccc1)NCc2ccncc2)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12843721,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccncc3)c4c(cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12844173,Clc1c(nc(nc1)Nc2c(ccc(c2)C(=O)N3CCOCC3)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12846228,Clc1c(nc(nc1)Nc2c(ccc(c2)N3C[C@H](CC3)O)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,1.523015135,5.817295780965239,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12846721,Clc1c(nc(nc1)Nc2c(cc(cc2)OC)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12849839,Clc1cc(ccc1)N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCN(CC5)C,5.311375538245006,?,0E-15,,,,4.8823,5.311375538245006,5.311375538245006,0.13929035,1,5.311375538245006,5.311375538245006,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12849967,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,23.9256,4.621137162290021,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12849997,Fc1cnc(cc1-c2cn(c3c2cccc3)S(=O)(=O)c4ccccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12850069,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)N)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,11.3421,4.945306527984887,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12853693,n1(ncc(c1)-c2nc(c(nc2)N)-c3[nH]c4c(n3)nccc4)C5CCN(CC5)C,6.004540313378936,?,0E-15,,,,0.9896,6.004540313378936,6.004540313378936,0.13929035,1,6.004540313378936,6.004540313378936,,,,,0.203537606,,,,28,0.1283579370354634,6.891577271487054,,,,,,,,,,15.4007,4.812459538953906,-10,1.304666673,UNMARKED,28
+AZ12857843,Clc1c(nc(nc1)Nc2cn(nc2C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12858073,[nH]2c1cnccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)C5CCN(CC5)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,25.0877,4.600539152280237,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12859669,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4CCN(CC4)C(=O)[C@H](O)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,>30,<4.522878745280337,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12861024,Clc1c(nc(nc1)Nc2c(ccc(c2)N3C[C@H](CC3)N(C)C)C)-c4n5c(nc4)cccc5,4.553571575486734,?,0E-16,,,,27.953,4.553571575486734,4.5535715754867345,0.13929035,1,4.5535715754867345,4.5535715754867345,,,,,0.203537606,,,,32,3.8192,5.418027598337320,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12862550,N(Cc1ccc(cc1)C#N)c2ncccc2C(=O)Nc3cc(ccc3)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12862906,N1(CCN(CC1)C(=O)c2c(nccc2)NCc3ccc(cc3)C#N)c4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12865242,Clc1c(nc(nc1)Nc2c(cc(cc2)OC3CNC3)OC)-c4n5c(nc4)cccc5,5.499365649963693,?,0E-15,,,,3.1669,5.499365649963693,5.499365649963693,0.13929035,1,5.499365649963693,5.499365649963693,,,,,0.203537606,,,,30,0.2496060696377394,6.602744858179808,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12865319,FC(F)(F)c1c(cccc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12865320,Fc1c(cccc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12865323,FC(F)Oc1c(cccc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12865326,FC5(Oc1c(cccc1Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)O5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12865328,FC5(Oc1c(ccc(c1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)O5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12865330,Clc1c(nc(nc1)Nc2c(ccc(c2)CN(C)C)OC)-c3c[nH]c4c3cccc4,5.357555265834189,?,0E-15,,,,4.3898,5.357555265834189,5.357555265834189,0.13929035,1,5.357555265834189,5.357555265834189,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12865344,Clc1c(nc(nc1)Nc2c3c(ccc2)OCO3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12865345,Fc1c(c2c(cc1)OCO2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12865420,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ccn3)OCc4nc(c(cc4)C)NC)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ12870472,n1(c(ncc1C)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12874954,s1c(nc(c1)-c2ccccc2)-c3c(ncc(c3)-c4c(ccc(c4)OC)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12877338,S3C(=Cc1c(cc(c(c1)OC)OC)N2CCC(CC2)N(C)C)C(=O)NC3=O,6.326794718220955,?,0E-15,,,,0.4712,6.326794718220955,6.326794718220955,0.13929035,1,6.326794718220955,6.326794718220955,,,,,0.203537606,,,,27,0.0385,7.414539270491499,0.1327,6.877129077135565,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877692,Clc1c(nc(nc1)Nc2nccc(c2)-c3ccncc3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12877693,Clc1c(nc(nc1)Nc2ncncc2)-c3c[nH]c4c3cccc4,4.702399234,?,0E-14,,,,19.8427,4.702399234,4.702399234,0.13929035,1,4.702399234,4.702399234,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12877695,Clc1c(nc(nc1)Nc2c(nc(cc2)OC)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877696,FC(F)(F)c1c(cncc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877697,Clc1c(nc(nc1)Nc2nc(nc(c2)OC)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877698,Clc1c(nc(nc1)Nc2nccc3c2nccc3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877699,Clc1c(nc(nc1)Nc2cnc(nc2)OCCOCC(C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12877701,Clc1c(nc(nc1)Nc2c(nccc2)N(C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877703,Clc1c(nc(nc1)Nc2nccc(c2)N3CCCC3)-c4c[nH]c5c4cccc5,4.984770217019474,?,0E-16,,,,10.3569,4.984770217019474,4.9847702170194745,0.13929035,1,4.9847702170194745,4.9847702170194745,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12877704,Clc1c(nc(nc1)Nc2cnncc2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12877705,Clc1c(nc(nc1)Nc2cnc3c(c2)NCCO3)-c4c[nH]c5c4cccc5,4.558498101633235,?,0E-15,,,,27.6377,4.558498101633235,4.558498101633235,0.13929035,1,4.558498101633235,4.558498101633235,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877706,Clc1c(nc(nc1)Nc2sc3c(n2)ccc(c3)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12877707,Clc1c(nc(nc1)Nc2nc3c(o2)ccc(c3)Cl)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877708,Clc1c(nc(nc1)Nc2noc(c2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12877709,Clc1c(nc(nc1)Nc2noc(c2)C(C)(C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877710,Clc1c(nc(nc1)Nc2sc(nn2)C3CC3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12877711,FC(F)(F)c1sc(nn1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877712,Clc1c(nc(nc1)Nc2sc3c(n2)CCCC3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877713,FC(F)(F)c1nc(sc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877714,Clc1c(nc(nc1)Nc2sc(nn2)-c3ccc(cc3)OC)-c4c[nH]c5c4cccc5,5.757930888,?,0E-14,,,,1.7461,5.757930888,5.757930888,0.13929035,1,5.757930888,5.757930888,,,,,0.203537606,,,,30,2.3254,5.633502331870368,,,,,,,,,,11.3337,4.945628287200867,-10,1.304666673,UNMARKED,30
+AZ12877715,Clc1c(nc(nc1)Nc2n(nc(c2)C3CC3)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877716,Fc1c(cccc1NC(=O)Cn2ncc(c2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12877717,Fc1cc(ccc1)NC(=O)Cn2ncc(c2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12877718,Clc1c(nc(nc1)Nc2sc(cn2)CO)-c3c[nH]c4c3cccc4,5.348983804884031,?,0E-15,,,,4.4773,5.348983804884031,5.348983804884031,0.13929035,1,5.348983804884031,5.348983804884031,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12877719,Fc1cc(cc(c1)NC(=O)Cc2sc(nc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12877720,Clc1c(nc(nc1)Nc2onc(c2)CC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12877721,Clc1c(nc(nc1)Nc2noc(c2)CC)-c3c[nH]c4c3cccc4,4.616689211111403,?,0E-15,,,,24.1719,4.616689211111403,4.616689211111403,0.13929035,1,4.616689211111403,4.616689211111403,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12877722,Clc1c(nc(nc1)Nc2noc(c2C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12877723,Clc1c(nc(nc1)Nc2sc(cn2)CN(C)C)-c3c[nH]c4c3cccc4,5.747559623,?,0E-14,,,,1.7883,5.747559623,5.747559623,0.13929035,1,5.747559623,5.747559623,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12877724,Clc1c(nc(nc1)Nc2sc(cn2)CC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12877725,Clc1c(nc(nc1)Nc2n(ncc2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,15.92758248322701,4.797850137185014,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12877727,Fc1cc(ccc1)NC(=O)Cc2sc(nc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12877728,Clc1c(nc(nc1)Nc3c2c(nccc2)ccc3)-c4c[nH]c5c4cccc5,4.725359613,?,0E-14,,,,18.8209,4.725359613,4.725359613,0.13929035,1,4.725359613,4.725359613,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877729,Clc1c(nc(nc1)Nc3c2ncccc2ccc3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12877731,Clc1c(nc(nc1)Nc2c3c(ccc2)C(=O)NNC3=O)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12879161,S3C(=Cc1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)N(C)C)C(=O)NC3=O,6.762765104218007,0.2163022203758521,0.40850308,,,,0.1726771594142993,6.762765104218007,"6.517412230473233, 6.8449677712090296, 6.925915310971757",0.13929035,3,6.517412230473233,6.925915310971757,,,,,0.203537606,,,,26,0.01721524,7.764086911312886,0.047794979,7.320617726549940,,,,,,,,6.352345851700303,5.197065864895179,-10,1.304666673,UNMARKED,26
+AZ12879178,S3C(=Cc1c(cc(c(c1)OC)OC)N2CCN(CC2)C(C)C)C(=O)NC3=O,6.330683119433888,?,0E-15,,,,0.467,6.330683119433888,6.330683119433888,0.13929035,1,6.330683119433888,6.330683119433888,,,,,0.203537606,,,,27,0.0272,7.565431095965801,0.1804,6.743763466794077,,,,,,,,28.9462,4.538408441516919,-10,1.304666673,UNMARKED,27
+AZ12879244,S3C(=Cc1c(ccc(c1)OC)OCCN2CCOCC2)C(=O)NC3=O,5.597297630005532,0.1288603436064728,0.182236046,,,,2.527565215775846,5.597297630005532,"5.506179607215366, 5.688415652795697",0.13929035,2,5.506179607215366,5.688415652795697,,,,,0.203537606,,,,25,0.2460501011214884,6.608976452143840,1.838,5.735654492949908,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12879930,Fc1cc(c(cc1)C)C(=O)Nc2c(nccc2)-c3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12879988,N1C[C@@H](CCC1)c2c5c(nc(c2)-c3c(cccc3O)OCC4CC4)NC(=O)OC5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,29,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,29
+AZ12880298,Fc1cc(c(cc1)-c2cnc(c(c2)-c3scc(n3)C(C)(C)C)N)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12880335,Fc1cc(c(cc1)Cl)C(=O)Nc2c(nccc2)-c3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12881411,Clc1c(nc(nc1)Nc2[nH]nc(c2)C3CCNCC3)-c4n5c(nc4)cccc5,5.386443574821955,?,0E-15,,,,4.1073,5.386443574821955,5.386443574821955,0.13929035,1,5.386443574821955,5.386443574821955,,,,,0.203537606,,,,28,0.3805559091644748,6.419581530068405,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12881429,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4CCOCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,15.7189,4.803577848922892,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12881613,S2C(=Cc1c(ccc(c1)OC)OCCN(CC)CC)C(=O)NC2=O,6.160584807316106,?,0E-16,,,,0.6909,6.160584807316106,6.1605848073161065,0.13929035,1,6.1605848073161065,6.1605848073161065,,,,,0.203537606,,,,24,0.095425468,7.020335700082216,0.8748,6.058091226,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12882144,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,25.2654,4.597473821652246,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12882146,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c4c[nH]c5c4cccc5,5.308449970330628,?,0E-15,,,,4.9153,5.308449970330628,5.308449970330628,0.13929035,1,5.308449970330628,5.308449970330628,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12882224,S3C(=Cc1c(cc(c(c1)OC)OC)-c2ccncc2)C(=O)NC3=O,4.625693503027769,?,0E-15,,,,23.6759,4.625693503027769,4.625693503027769,0.13929035,1,4.625693503027769,4.625693503027769,,,,,0.203537606,,,,24,0.3110872224955567,6.507117826607895,1.5001,5.823879788943914,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12883240,FC(F)(F)c1c(cc(cc1)F)C(=O)Nc2c(nccc2)-c3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12883928,Fc1cnc(cc1)[C@@H](Nc2nc(ccn2)-c3n4c(nc3)cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12884378,S2C(=Cc1c(cc(c(c1)OC)OC)N(CCN(C)C)C)C(=O)NC2=O,6.112101511903128,?,0E-15,,,,0.7725,6.112101511903128,6.112101511903128,0.13929035,1,6.112101511903128,6.112101511903128,,,,,0.203537606,,,,25,0.071569197,7.145273853775418,0.1134,6.945386945443112,,,,,,,,11.6018,4.935474625478062,-10,1.304666673,UNMARKED,25
+AZ12885902,S3C(=Cc1c(cccc1)N2CCN(CC2)C(C)C)C(=O)NC3=O,6.499202276140417,0.1230536867332544,0.22095951,,,,0.3168091555294542,6.499202276140417,"6.357436562895612, 6.561774192395471, 6.578396073130169",0.13929035,3,6.357436562895612,6.578396073130169,,,,,0.203537606,,,,23,0.028125963,7.550892601503395,0.4336,6.362910726,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12885903,S3C(=Cc1c(cccc1)N2CCC(CC2)N(C)C)C(=O)NC3=O,6.818277531076239,0.038769445,0.08501079,,,,0.1519576151090257,6.818277531076239,"6.790484985457369, 6.807432546663454, 6.875495775165717, 6.799696817018415",0.13929035,4,6.790484985457369,6.875495775165717,,,,,0.203537606,,,,23,0.02433413,7.613784170380168,0.0718,7.143875556,,,,,,,,16.93059050667495,4.771327894264479,-10,1.304666673,UNMARKED,23
+AZ12885904,S3C(=Cc1c(cccc1)N2C[C@@H](CC2)N(C)C)C(=O)NC3=O,6.237297335945502,0.0948968,0.208702904,,,,0.5790321313696928,6.237297335945502,"6.142546882964734, 6.178355482457783, 6.35124978730198, 6.27703719105751",0.13929035,4,6.142546882964734,6.351249787,,,,,0.203537606,,,,22,0.061362608,7.212096188712545,0.3199854371686311,6.494869786371408,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12886311,Clc1c(cc(cc1)NC(=O)c2cc3c(cc2)OCCO3)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12886313,Clc1ncccc1C(=O)Nc2cc(c(cc2)Cl)-c3n(c(cn3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12886316,FC(F)(F)c1ncc(cc1)C(=O)Nc2cc(c(cc2)Cl)-c3n(c(cn3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12886318,Clc1c(cc(cc1)NC(=O)c2c(c(ccc2)OC)OC)-c3n(c(cn3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12886401,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OC)-c4c[nH]c5c4cccc5,5.933823214227994,?,0E-15,,,,1.1646,5.933823214227994,5.933823214227994,0.13929035,1,5.933823214227994,5.933823214227994,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12886553,FC(F)(F)c1cc(ccc1)C(=O)Nc2ncc(cc2)NC(=O)c3cc(ncc3)N4CCN(CC4)CCO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ12886643,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCOCC3)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12890224,S2C(=Cc1c(ccc(c1)OC)OCCCN)C(=O)NC2=O,6.209574082608889,?,0E-15,,,,0.6172,6.209574082608889,6.209574082608889,0.13929035,1,6.209574082608889,6.209574082608889,,,,,0.203537606,,,,21,0.034,7.468521082957745,0.3297,6.481881052856847,,,,,,,,26.7529,4.572629133802267,-10,1.304666673,UNMARKED,21
+AZ12890288,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)CCO)OC)-c4c[nH]c5c4cccc5,5.117399229077221,0.1602579355266900,0.226638946,,,,7.631339433546381,5.117399229077221,"5.2307187020271, 5.004079756127342",0.13929035,2,5.004079756127342,5.230718702,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12891151,S3C(=Cc1c(cc(c(c1)OC)OC)N2CCCC2)C(=O)NC3=O,4.923458082254673,0.3474466532728256,0.620138748,,,,>11.92729381556826,<4.923458082254673,"<4.522878745280337, 5.14301749288823, 5.104478008595451",0.13929035,3,<4.522878745280337,5.143017493,,,,,0.203537606,,,,23,0.9816491345875164,6.008043711949571,3.9095,5.407878782534115,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12891408,S3C(=Cc1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)O)C(=O)NC3=O,5.251409886898662,0.082556565,0.1167526142583844,,,,5.605187090543901,5.251409886898662,"5.1930335797694696, 5.309786194027854",0.13929035,2,5.1930335797694696,5.309786194027854,,,,,0.203537606,,,,24,0.3227358573199087,6.491152779960064,1.7213,5.764143431247026,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12891417,n1(nc(c(c1C)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12891723,S3C(=Cc1c(ccc(c1)OC)N2CCC(CC2)N(C)C)C(=O)NC3=O,6.253988892248074,?,0E-15,,,,0.5572,6.253988892248074,6.253988892248074,0.13929035,1,6.253988892248074,6.253988892248074,,,,,0.203537606,,,,25,0.066383884,7.177937344112324,0.4149,6.382056565171027,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12892051,Clc1c(nc(nc1)Nc2c(ccc(c2)OC[C@H]3NCCC3)OC)-c4n5c(nc4)cccc5,4.875854574938346,?,0E-15,,,,13.309,4.875854574938346,4.875854574938346,0.13929035,1,4.875854574938346,4.875854574938346,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12892150,Clc1c(nc(nc1)Nc2c(ccc(c2)OC[C@@H]3NCCC3)OC)-c4n5c(nc4)cccc5,5.078563250613788,?,0E-15,,,,8.3452,5.078563250613788,5.078563250613788,0.13929035,1,5.078563250613788,5.078563250613788,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12893069,n21nc(cc1nc(cc2C(=O)N)NC3CC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12893071,n21nc(cc1nc(cc2C(=O)N)NCCOC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ12893074,n21nc(cc1nc(cc2C(=O)N)NCCCN3CCOCC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12893084,n21nc(cc1nc(cc2C(=O)N)N[C@@H]3CC[C@H](CC3)O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12893086,[N+](=O)([O-])c1ccc(cc1)[C@H](Nc3nc2n(nc(c2)C)c(c3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ12894112,S3C(=Cc1c(cc(c(c1)OC)OC)N2CCC(CC2)O)C(=O)NC3=O,5.536569908097198,?,0E-15,,,,2.9069,5.536569908097198,5.536569908097198,0.13929035,1,5.536569908097198,5.536569908097198,,,,,0.203537606,,,,25,0.2391443078979719,6.621339951726664,0.6212,6.206768552943479,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ12894113,S3C(=Cc1c(cc(c(c1)OC)OC)N2CCC(CC2)CO)C(=O)NC3=O,5.613162292045993,?,0E-15,,,,2.4369,5.613162292045993,5.613162292045993,0.13929035,1,5.613162292045993,5.613162292045993,,,,,0.203537606,,,,26,0.1387380265103984,6.857804487447412,0.7689,6.114130139096093,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12894650,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCC(CC3)OC)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,29.3506,4.532383016255355,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12895171,N1CCC(CC1)C(=O)Nc2cc(ccc2)-c3cnc(c(c3)-c5nc4cnccc4o5)N,6.355069292086412,?,0E-15,,,,0.4415,6.355069292086412,6.355069292086412,0.13929035,1,6.355069292086412,6.355069292086412,,,,,0.203537606,,,,31,0.041048508,7.386702624826940,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12895405,n1(c(nc2c1c(cnc2C#CC(O)(C)C)OC[C@H]3CNCCC3)-c4nonc4N)CC,4.580336631745418,?,0E-15,,,,26.2823,4.580336631745418,4.580336631745418,0.13929035,1,4.580336631745418,4.580336631745418,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12895694,[nH]1nc(cc1NC(=O)c2ccc(cc2)N3C[C@H](N[C@H](C3)C)C)CCc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12895834,Clc1c(nc(nc1)Nc2c(n(nc2)C3CCNCC3)C)-c4n5c(nc4)cccc5,5.492184592407983,?,0E-15,,,,3.2197,5.492184592407983,5.492184592407983,0.13929035,1,5.492184592407983,5.492184592407983,,,,,0.203537606,,,,29,0.1094756137228744,6.960682611463896,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12896007,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCNCC3)OC)-c4n5c(nc4)cccc5,5.586230981975847,?,0E-15,,,,2.5928,5.586230981975847,5.586230981975847,0.13929035,1,5.586230981975847,5.586230981975847,,,,,0.203537606,,,,31,0.3364164086366775,6.473122829739248,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12896028,S3C(=Cc1c(cccc1)N2CCNCC2)C(=O)NC3=O,6.629578582159121,0.2717016255410044,0.498942255,,,,0.2346504642774928,6.629578582159121,"6.5052889747947376, 6.442252258358532, 6.941194513324093",0.13929035,3,6.442252258358532,6.941194513324093,,,,,0.203537606,,,,20,0.025111844,7.600121395804585,0.1249,6.903437561625864,,,,,,,,>23.04510120834794,<4.637421380222016,-10,1.304666673,UNMARKED,20
+AZ12899132,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,15.864,4.799587298802754,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12899313,Clc1cnc(cc1C(=O)Nc2cnc(cc2)NC(=O)c3cc(ccc3)Cl)N4CCN(CC4)CCOCCO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ12899613,S3C(=Cc1c(cccc1)N2CCN(CC2)C(=O)CCN)C(=O)NC3=O,6.637128732629158,0.074391736,0.1052058014767875,,,,0.2306063529046847,6.637128732629158,"6.689731633367552, 6.5845258318907645",0.13929035,2,6.5845258318907645,6.689731633367552,,,,,0.203537606,,,,25,0.01465288,7.834076999027310,0.015,7.823908740944319,,,,,,,,1.241170205894421,5.906168658136977,-10,1.304666673,UNMARKED,25
+AZ12899690,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)N3CCOCC3)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12899691,Clc1nc(ccc1C(=O)Nc2cc(c(cc2)Cl)-c3n(c(cn3)C)C)-c4sccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12899700,S4C(=Cc1c(cccc1)N2CCN(CC2)C(=O)[C@H]3CNCCC3)C(=O)NC4=O,6.936864794389578,0.072325839,0.102284182,,,,0.1156472221888619,6.936864794389578,"6.885722703438414, 6.988006885340743",0.13929035,2,6.885722703438414,6.988006885340743,,,,,0.203537606,,,,28,0.013735426,7.862157863331962,0.0166,7.779891911959945,,,,,,,,1.152437633887405,5.938382567883154,-10,1.304666673,UNMARKED,28
+AZ12900039,Fc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12900504,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)C)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12900506,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)C)N4CCOCC4)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,>30,<4.522878745280337,>30,<4.522878745280337,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12900798,Fc1cc(c(cc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)C(=O)N)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12900800,N(c1c(ccc(c1)C(=O)N)C)C(=O)c2ccc(cc2)OCc3cc(ccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ12900852,Clc1c(nc(nc1)Nc2cn(nc2)C3CCNCC3)-c4c[nH]c5c4cccc5,5.713072215040745,?,0E-15,,,,1.9361,5.713072215040745,5.713072215040745,0.13929035,1,5.713072215040745,5.713072215040745,,,,,0.203537606,,,,28,0.2119,6.673869043289206,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12901350,S(=O)(=O)(C)c1cc(ccc1)Nc2nc(ccn2)-c3n4c(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,2.3402,5.630747024989569,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12901471,S4C(=Cc1c(cccc1)N2CCN(CC2)C(=O)C3CNC3)C(=O)NC4=O,7.149966742310231,?,0E-15,,,,0.0708,7.149966742310231,7.149966742310231,0.13929035,1,7.149966742310231,7.149966742310231,,,,,0.203537606,,,,26,0.0126,7.899629454882438,0.0361,7.442492798094342,,,,,,,,2.972,5.526951194911462,-10,1.304666673,UNMARKED,26
+AZ12901907,S3C(=Cc1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)N)C(=O)NC3=O,6.978079054746958,0.2045431311918867,0.467361417,,,,0.1051770402334142,6.978079054746958,"6.684449465578095, 7.007004901568658, 7.069050968832477, 7.151810883008602",0.13929035,4,6.684449465578095,7.151810883008602,,,,,0.203537606,,,,24,0.012538721,7.901746746733696,0.0153,7.815308569182402,,,,,,,,1.351608219392171,5.869149175859992,-10,1.304666673,UNMARKED,24
+AZ12902754,Fc1c(nc(nc1)Nc2c(cc(cc2)N3C[C@@H](CC3)N(C)C)OC)-c4n5c(nc4)cccc5,5.371110642385159,?,0E-15,,,,4.2549,5.371110642385159,5.371110642385159,0.13929035,1,5.371110642385159,5.371110642385159,,,,,0.203537606,,,,33,0.3656166024676669,6.436974091394492,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12902825,Fc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OC)-c4n5c(nc4)cccc5,6.176656209179352,?,0E-16,,,,0.6658,6.176656209179352,6.1766562091793515,0.13929035,1,6.1766562091793515,6.1766562091793515,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12903787,Brc1cc(c(cc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)C(=O)N)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ12951107,Fc1c(nc(nc1)Nc2cn(nc2OC)CCC3CCNCC3)-c4c[nH]c5c4cccc5,4.844126741632498,?,0E-15,,,,14.3177,4.844126741632498,4.844126741632498,0.13929035,1,4.844126741632498,4.844126741632498,,,,,0.203537606,,,,32,2.6849,5.571071885106679,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12951108,Fc1c(nc(nc1)Nc2cn(nc2OC)CCC3CCN(CC3)C)-c4c[nH]c5c4cccc5,4.679189273932372,?,0E-15,,,,20.932,4.679189273932372,4.679189273932372,0.13929035,1,4.679189273932372,4.679189273932372,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12951110,Fc1c(nc(nc1)Nc2cn(nc2OC)C[C@H]3NCCC3)-c4c[nH]c5c4cccc5,5.036533292,?,0E-13,,,,9.1932,5.036533292,5.036533292,0.13929035,1,5.036533292,5.036533292,,,,,0.203537606,,,,30,1.4428,5.840793866353675,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12951111,Fc1c(nc(nc1)Nc2cn(nc2OC)CCN3CCN(CC3)C(=O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12951118,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCOCC3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ12952131,S3/C(=C\c1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)N(C)C)/C(=O)NC3=O,6.652294220688999,0.5622718614063361,1.062497684737354,,,,0.2226925966651423,6.652294220688999,"6.227384950150829, 7.289882634888183, 6.439615077027985",0.13929035,3,6.227384950150829,7.289882634888183,,,,,0.203537606,,,,26,0.028466541,7.545665295555948,,,,,,,,,,>21.55719403156082,<4.666407769269902,-10,1.304666673,UNMARKED,26
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+AZ12984264,Fc2cc1[nH]c(nc1cc2)-c3nc(cnc3N)-c4cncc(c4)CC(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,2.5216,5.598323804190539,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12984265,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N(C)C,7.053982492559954,0.1628572257258766,0.3257144365920555,,,,0.08831155,7.053982492559954,"7.054039296422431, 6.891096872332687, 7.2168113089247425",0.13929035,3,6.891096872332687,7.2168113089247425,,,,,0.203537606,,,,23,0.009018869,8.044847915965716,,,,,,,,,,2.861805186881602,5.543359933518933,-10,1.304666673,UNMARKED,23
+AZ12984427,Clc1cc(c(cc1)-c2[nH]nnn2)NC(=O)c3nn(cc3)C,5.869376798317405,?,0E-15,,,,1.3509,5.869376798317405,5.869376798317405,0.13929035,1,5.869376798317405,5.869376798317405,,,,,0.203537606,,,,21,0.1073764406189738,6.969090996397732,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12984429,Clc1cc(c(cc1)-c2[nH]nnn2)NC(=O)C(C)(C)C,6.114638779968488,?,0E-15,,,,0.768,6.114638779968488,6.114638779968488,0.13929035,1,6.114638779968488,6.114638779968488,,,,,0.203537606,,,,19,0.2432,6.614036429399302,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ12984483,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](N[C@H](C3)C)C,5.847008789961380,?,0E-16,,,,1.4223,5.847008789961380,5.8470087899613805,0.13929035,1,5.8470087899613805,5.8470087899613805,,,,,0.203537606,,,,23,0.055429324,7.256260415014220,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12984888,N(c1c2c(ncc1C(=O)N)cc(c(c2)NC(=O)CC)OCC)c3c(cccc3)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12985254,n21nc(cc1nc(cc2Nc3cc(c(cc3)OC)OC)C#N)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12985257,Fc1c(ccc(c1)C)Nc3n2nc(cc2nc(c3)C#N)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ12985306,Clc1ccc(cc1)Nc3n2nc(cc2nc(c3)C(=O)N)C,4.683050973,?,0E-14,,,,20.7467,4.683050973,4.683050973,0.13929035,1,4.683050973,4.683050973,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12985307,Clc1cc(ccc1)Nc3n2nc(cc2nc(c3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ12985312,n21nc(cc1nc(cc2Nc3ccc(cc3)N4CCN(CC4)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ12985342,n21nc(cc1nc(cc2NC[C@H]3OCCC3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12985346,n21nc(cc1nc(cc2N[C@@H](C)c3ccccc3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12985352,Fc1c(cccc1)[C@H](Nc3n2nc(cc2nc(c3)C(=O)N)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12985354,n21nc(cc1nc(cc2NC(C)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12985356,n21nc(cc1nc(cc2NC3CC3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ12985358,Clc1c(c(ccc1)Nc3n2nc(cc2nc(c3)C(=O)N)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12985372,Clc1cc(ccc1)Nc4nc2n(nc(c2)C3CC3)c(c4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ12985675,n21nc(cc1nc(cc2NC[C@H]3OCCC3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ12986902,N1(CCCc2c1nccc2-c3ccncc3)C(=O)COC,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ12988470,S3/C(=C\c1c(c(ccc1)OC)N2C[C@H](CC2)N(C)C)/C(=O)NC3=O,7.095641472380145,0.1518487202714001,0.364081741,,,,0.080234015,7.095641472380145,"6.940436582098732, 7.071604147743286, 7.304518323509803, 7.066006836168758",0.13929035,4,6.940436582098732,7.304518323509803,,,,,0.203537606,,,,24,0.00857884,8.066571419617767,,,,,,,,,,1.773130996911232,5.751259178029024,-10,1.304666673,UNMARKED,24
+AZ12988476,S3/C(=C\c1c(c(ccc1)OC)N2C[C@H](N[C@H](C2)C)C)/C(=O)NC3=O,5.343752646405164,1.160891003968842,1.641747802249654,,,,>4.531556024148879,<5.343752646405164,"<4.522878745280337, 6.164626547529991",0.13929035,2,<4.522878745280337,6.164626547529991,,,,,0.203537606,,,,24,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12991081,Brc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N(C)C,7.322731759298665,0.1093171343958698,0.214588872,,,,0.047562891,7.322731759298665,"7.212539525481585, 7.245651664288981, 7.405607449624573, 7.42712839779952",0.13929035,4,7.212539525481585,7.427128398,,,,,0.203537606,,,,23,0.005431749,8.265060300676990,,,,,,,,,,1.713879634309361,5.766019681824034,-10,1.304666673,UNMARKED,23
+AZ12991143,s1c(nc(c1)-c2cscc2)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,4.912736922392415,?,0E-15,,,,12.2254,4.912736922392415,4.912736922392415,0.13929035,1,4.912736922392415,4.912736922392415,,,,,0.203537606,,,,28,0.5018,6.299469343021408,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12991144,s1c(nc(c1)-c2ccc(cc2)N3CCCC3)-c4nc(cnc4N)-c5cn(nc5)C6CCNCC6,5.729810457295819,?,0E-15,,,,1.8629,5.729810457295819,5.729810457295819,0.13929035,1,5.729810457295819,5.729810457295819,,,,,0.203537606,,,,34,1.622,5.789949150124863,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12991631,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3CCNCC3,6.768087941636930,0.1664958612830554,0.375314972,,,,0.170573695,6.768087941636930,"6.691435586438761, 6.577410160148518, 6.952725132615821, 6.85078088734462",0.13929035,4,6.577410160148518,6.952725132615821,,,,,0.203537606,,,,21,0.017588001,7.754783512034664,,,,,,,,,,7.050560054454424,5.151776383874055,-10,1.304666673,UNMARKED,21
+AZ12991661,Clc1c(cc(c(c1)N)-c2[nH]c3c(n2)cncc3)-c4cn(nc4)C5CCNCC5,7.011842667327667,0.1858678855673105,0.2628568845789010,,,,0.097309969,7.011842667327667,"6.8804142250382165, 7.1432711096171175",0.13929035,2,6.8804142250382165,7.1432711096171175,,,,,0.203537606,,,,28,0.006174949,8.209366597363164,,,,,,,,,,>29.07452493163044,<4.536487372773444,-10,1.304666673,UNMARKED,28
+AZ12991913,Fc1c(nc(nc1)Nc2c(nc(cc2)C3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12991945,S3/C(=C\c1c(c(ccc1)OC)N2CCNCC2)/C(=O)NC3=O,6.705988004691709,0.078926724,0.174954362,,,,0.1967940643905912,6.705988004691709,"6.711303739409744, 6.640354207325457, 6.656985502849232, 6.815308569182402",0.13929035,4,6.640354207325457,6.815308569182402,,,,,0.203537606,,,,22,0.02480645,7.605435380935299,,,,,,,,,,5.729193989597801,5.241906472359301,-10,1.304666673,UNMARKED,22
+AZ12991949,S3/C(=C\c1c(c(ccc1)OC)N2C[C@H](CC2)N)/C(=O)NC3=O,7.352103097907540,0.2231271120038489,0.634761384,,,,0.044452573,7.352103097907540,"7.075204004202088, 7.195860567664649, 7.709965388637482, 7.484126156288321, 7.304518323509803, 7.342944147142896",0.13929035,6,7.075204004202088,7.709965388637482,,,,,0.203537606,,,,22,0.006800346,8.167468990291453,,,,,,,,,,1.351135068768128,5.869301233739946,-10,1.304666673,UNMARKED,22
+AZ12991965,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4CCS(=O)(=O)CC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,16.9081,4.771905192276674,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ12992339,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)S(=O)(=O)C)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,7.3822,5.131814192990298,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
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+AZ12993222,Fc1c(c(ccc1)OC)-c4nc2n(nc(c2)C3CC3)c(c4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ12993442,S(=O)(=O)(N)c1cc(ccc1)Nc3n2nc(cc2nc(c3)C#N)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12993483,n21nc(cc1nc(cc2Nc3cc4c(cc3)OCCO4)C#N)-c5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ12993531,Fc1c(ccc(c1)Cl)Nc3n2nc(cc2nc(c3)C#N)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
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+AZ12995817,s1c(nc(c1)-c2ccc(cc2)C(=O)N)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,1.9533,5.709231049933441,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12995818,s1c(nc(c1)-c2c[nH]c3c2cccc3)-c4nc(cnc4N)-c5cn(nc5)C6CCNCC6,5.216139280850191,?,0E-15,,,,6.0794,5.216139280850191,5.216139280850191,0.13929035,1,5.216139280850191,5.216139280850191,,,,,0.203537606,,,,32,0.3352,6.474695990041761,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ12995819,s1c(nc(c1)-c2cc(c(cc2)O)C(=O)N)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,4.596616921622091,?,0E-15,,,,25.3153,4.596616921622091,4.596616921622091,0.13929035,1,4.596616921622091,4.596616921622091,,,,,0.203537606,,,,33,1.0605,5.974489327147420,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ12995820,s1c(nc(c1)-c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,12.0736,4.918163216479098,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ12995821,s1c(nc(c1)-c2ccc(cc2)C#N)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,18.8761,4.724087730559161,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ12996568,s1c(nc(c1C(=O)O)C)-c2nc(cnc2N)-c3cn(nc3)C4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,1.5867,5.799505178261353,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ12996607,Clc1c(nc(nc1)Nc2c(nc(cc2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ12997253,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CCC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ12997406,N(c1c2c(ncc1C(=O)N)cc(c(c2)NC(=O)C=C)OCC)c3c(cccc3)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30.00000000000002,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ12997420,Clc1c(nc(nc1)Nc2cn(nc2C(C)C)C3CCN(CC3)C(=O)C)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ12998960,S(=O)(=O)(C)c1ccc(cc1)Nc3n2nc(cc2nc(c3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ12998967,n21nc(cc1nc(cc2N[C@H](CO)c3ccccc3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ12999057,n21nc(cc1nc(cc2Nc3ccc(cc3)C(=O)N(C)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ12999618,n21nc(cc1nc(cc2N[C@@H](C)c3cc(ccc3)OC)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13002196,Clc1c(nc(nc1)Nc2c(n(nc2)C3CCN(CC3)C(=O)C)CC)-c4n5c(nc4)cccc5,4.596881195406555,?,0E-15,,,,25.2999,4.596881195406555,4.596881195406555,0.13929035,1,4.596881195406555,4.596881195406555,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ13002609,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c5n4c(scc4)nc5,4.612032092557667,?,0E-15,,,,24.4325,4.612032092557667,4.612032092557667,0.13929035,1,4.612032092557667,4.612032092557667,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13002991,Fc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13002994,Clc1c(nc(nc1)Nc2c(nc(nc2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13003064,Fc1c(nc(nc1)Nc2c(nc(nc2)N3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13004211,n21nc(cc1nc(cc2NC[C@@H]3OCCC3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13004308,Clc1c(nc(nc1)Nc2cn(nc2C(C)C)C3CCN(CC3)C(=O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13004967,n21nc(cc1nc(cc2C(=O)N)-c3cn(nc3)C)C4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13004974,n21nc(cc1nc(cc2C(=O)N)-c3ccc(cc3)C(=O)N(CC)CC)C4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13004990,n41c(ncc1-c2nc(cnc2)Nc3c(ccc(c3)NC(=O)C)OC)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13005312,n21nc(cc1nc(cc2N[C@H](C)c3ccccc3)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13005313,Fc1ccc(cc1)[C@@H](Nc3n2nc(cc2nc(c3)C(=O)N)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13005999,Clc1c(cc(cc1)-c2[nH]c3c(n2)cccc3)NC(=O)c4ccc(cc4)OCc5ncccc5,5.540290954578675,?,0E-15,,,,2.8821,5.540290954578675,5.540290954578675,0.13929035,1,5.540290954578675,5.540290954578675,,,,,0.203537606,,,,33,,,,,,,,,,,,29.8273,4.525386057672863,-10,1.304666673,UNMARKED,33
+AZ13006043,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c5n4ncccc4nc5,4.565215598869456,?,0E-16,,,,27.2135,4.565215598869456,4.5652155988694565,0.13929035,1,4.5652155988694565,4.5652155988694565,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13006044,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c5n4c(scc4)nc5,5.989657633860432,?,0E-15,,,,1.0241,5.989657633860432,5.989657633860432,0.13929035,1,5.989657633860432,5.989657633860432,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13006540,Clc1cc(ncc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)-c4n(ccn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13006544,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nccc(c4)Oc5ccccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13006545,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nccc(c4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13007725,Clc1c(cccc1)CNC2=CC(=O)N3C(=N2)C=CC=C3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13007756,FC(F)(F)c1c(c(ccc1)CNc3nc2n(cnc2cn3)-c4ccc(cc4)OC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13007762,Fc1c(cc(cc1)CNc3nc2n(cnc2cn3)-c4ccc(cc4)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13007928,n21nc(cc1nc(cc2Oc3ccc(cc3)NC(=O)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13008304,s1c(cc(c1)C(=O)N)-c3cnc2[nH]c(nc2c3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13009249,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cncc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13009250,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c4n5c(nc4)cncc5,4.871080794042684,?,0E-15,,,,13.4561,4.871080794042684,4.871080794042684,0.13929035,1,4.871080794042684,4.871080794042684,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13010451,Clc1nc(c(cn1)C)-c2cn(c3c2cccc3)S(=O)(=O)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13011402,Fc1cnc(nc1)[C@@H](Nc2nc(ncc2)-c3n4c(nc3)ccc(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,>22.90423541618449,<4.640084201162477,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13011849,Fc1cnc(cc1)[C@@H](Nc2nc(ncc2)-c3n4c(nc3)ccc(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,15.5654,4.807839714328678,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13013783,Clc1c(cc(c(c1)N)-c2n(c3c(n2)cncc3)CC)-c4cn(nc4)C5CCNCC5,5.531623126750383,?,0E-15,,,,2.9402,5.531623126750383,5.531623126750383,0.13929035,1,5.531623126750383,5.531623126750383,,,,,0.203537606,,,,30,0.4137,6.383314479104488,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13013930,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N(C)C)Cl,7.581904425968428,0.6099840239709652,0.86264768,,,,0.026187592,7.581904425968428,"7.150580586203101, 8.013228265733755",0.13929035,2,7.150580586203101,8.013228265733755,,,,,0.203537606,,,,27,0.005521153,8.257970241032810,,,,,,,,,,8.488398492,5.071174240459184,-10,1.304666673,UNMARKED,27
+AZ13014356,Clc1c(nc(nc1)Nc2cn(nc2OCC)C3CCN(CC3)C(=O)C)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13016778,N(c1c(ccc(c1)C(=N)N)C)C(=O)c2ccc(cc2)OCc3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13019616,n1(ncc(c1)-c2cc(c(cc2)C(=O)N)-c3[nH]c4c(n3)cncc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,15.24801185072992,4.816786779172656,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13020389,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nccc(c4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13020390,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nccc(c4)OCC5CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13020479,[nH]1c(nc(c1)-c2ccccc2)-c3cc(c(cc3)C)NC(=O)c4ccc(cc4)OCc5ncccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13020566,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCNCCC3)Cl,7.594535245781932,0.2687871055225628,0.5352406168315775,,,,0.025436933,7.594535245781932,"7.3124710387853655, 7.623423042943488, 7.847711655616943",0.13929035,3,7.3124710387853655,7.847711655616943,,,,,0.203537606,,,,26,0.007247758,8.139796299598446,,,,,,,,,,6.515895527641029,5.186025887551488,-10,1.304666673,UNMARKED,26
+AZ13020567,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N(CCCN(C)C)C)Cl,7.064781659507874,0.1911860907643130,0.270377962,,,,0.086142672,7.064781659507874,"6.929592678259881, 7.199970640755866",0.13929035,2,6.929592678259881,7.199970640755866,,,,,0.203537606,,,,27,0.013586758,7.866884151655053,,,,,,,,,,11.42523227728872,4.942134961873488,-10,1.304666673,UNMARKED,27
+AZ13020568,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCC(CC3)N(C)C)Cl,6.970588912299577,0.055884804,0.079033048,,,,0.1070067287603915,6.970588912299577,"7.0101054362812265, 6.931072388317928",0.13929035,2,6.931072388317928,7.0101054362812265,,,,,0.203537606,,,,28,0.011873079,7.925436650128692,,,,,,,,,,15.97139620070832,4.796657116688146,-10,1.304666673,UNMARKED,28
+AZ13020569,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCN(CC3)CCCO)Cl,6.385841290490825,?,0E-15,,,,0.4113,6.385841290490825,6.385841290490825,0.13929035,1,6.385841290490825,6.385841290490825,,,,,0.203537606,,,,29,0.051809459,7.285590946026772,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13020570,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCC(CC3)N4CCOCC4)Cl,6.319301970302365,?,0E-15,,,,0.4794,6.319301970302365,6.319301970302365,0.13929035,1,6.319301970302365,6.319301970302365,,,,,0.203537606,,,,31,0.099328999,7.002923942093290,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13021526,n51c(ncc1-c2nc(ncc2OC)Nc3c(cc(cc3)C4CCN(CC4)C(=O)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13023396,s1c(ncc1)-c2nc([nH]c2)-c3cc(c(cc3)C)NC(=O)c4ccc(cc4)OCc5ncccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13023577,S(=O)(=O)(Nc1cc(ccc1)-c3cc2ncn(c2cc3)-c4n[nH]c(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13023579,[nH]1nc(cc1C)-n2cnc3c2ccc(c3)-c4c(cc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13025101,[nH]1c(nc(c1)-c2ccc(cc2)N3CCCC3)-c4cc(c(cc4)C)NC(=O)c5ccc(cc5)OCc6ncccc6,4.695494392818795,?,0E-15,,,,20.1607,4.695494392818795,4.695494392818795,0.13929035,1,4.695494392818795,4.695494392818795,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13025103,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)C)C)C(=O)N)cc4,4.920388291993284,?,0E-15,,,,12.0119,4.920388291993284,4.920388291993284,0.13929035,1,4.920388291993284,4.920388291993284,,,,,0.203537606,,,,29,0.6155,6.210771942732665,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13025501,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCC(CC3)N4CCCC4)Cl,7.366531544420414,?,0E-15,,,,0.043,7.366531544420414,7.366531544420414,0.13929035,1,7.366531544420414,7.366531544420414,,,,,0.203537606,,,,30,0.0137,7.863279432843593,,,,,,,,,,13.5182,4.869081132514966,-10,1.304666673,UNMARKED,30
+AZ13025561,Clc1c(cc(cc1)-c2[nH]ccn2)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13025568,N([C@H](C)c1c(cc(cc1)C)C)c2c3c(ncc2C(=O)NC)ccc(c3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13027263,Brc2cnc1nc([nH]c1c2NCC3CCN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,24.3131,4.614159664,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13028812,Clc1c(nc(nc1)Nc2cn(nc2OCC)C3CCN(CC3)C(=O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13029277,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)C4CCN(CC4)C(=O)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13030851,[nH]1c(nc(c1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13031429,[nH]1c(nc(c1)-c2cnccc2)-c3cc(c(cc3)C)NC(=O)c4ccc(cc4)OCc5ncccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13031441,[nH]1c(nc(c1)CC)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13032049,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN(C)C)C(=O)N,5.091023791579528,0.1039554390984717,0.1470151918555090,,,,8.109166329,5.091023791579528,"5.0175161956517735, 5.1645313875072825",0.13929035,2,5.0175161956517735,5.1645313875072825,,,,,0.203537606,,,,26,1.0801,5.966536033922595,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13032053,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN(C)C)C(=O)N)C,4.751568144951076,?,0E-15,,,,17.7187,4.751568144951076,4.751568144951076,0.13929035,1,4.751568144951076,4.751568144951076,,,,,0.203537606,,,,27,1.6502,5.782463417220863,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13032087,Clc1nccc2n(c(nc21)-c3c(cc(c(c3)-c4cn(nc4)C5CCNCC5)Cl)N)CC,4.675944013185049,?,0E-15,,,,21.089,4.675944013185049,4.675944013185049,0.13929035,1,4.675944013185049,4.675944013185049,,,,,0.203537606,,,,31,1.954,5.709075440617246,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
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+AZ13034792,Fc1c(cc(cc1)OCCC)-c3cc2ncn(c2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
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+AZ13035740,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)-c3n(c(nc3)C)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13036220,S(=O)(=O)(C)c1ccc(cc1)Nc2nc(cnc2)-c3n4c(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13036345,n21nc(cc1nc(cc2Oc3cc(ccc3)NC(=O)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13036387,n1(cnc2c1ccc(c2)-c3c(cccc3)OC(C)C)-c4cc(ccc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13037362,n41c(ncc1-c2nc(ccn2)N[C@H](C)c3ccccc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13040049,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCCN(C)C)C(=O)N,4.791900085910640,?,0E-16,,,,16.1473,4.791900085910640,4.7919000859106395,0.13929035,1,4.7919000859106395,4.7919000859106395,,,,,0.203537606,,,,27,1.1426,5.94210578,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13040866,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@@H](N)C)-c4n3ncccc3nc4,4.538235935464388,?,0E-15,,,,28.9577,4.538235935464388,4.538235935464388,0.13929035,1,4.538235935464388,4.538235935464388,,,,,0.203537606,,,,30,4.640064068523192,5.333476022804174,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13041127,Fc1cnc(nc1)[C@@H](Nc2nc(ncc2)-c3n4c(nc3)ccc(c4)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13041228,[nH]1c(nc(c1)CO)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13041465,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13041936,Fc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4[nH]ccn4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13042409,[nH]1c(nc2c1cccc2)-c3c(cc(c(c3)NC(=O)c4ccc(cc4)OCc5ncccc5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13042427,FC(F)(F)c1c(cccc1)COc2c(sc(c2)-n3cnc4c3cc(c(c4)OC)OC)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13042560,Fc1c(cc(c(c1)Nc2nc(c(cn2)Cl)-c3n4c(nc3)cccc4)C)N5CCN(CC5)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13042568,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13043252,n1(c(ncc1C)-c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13043258,n1(c(ncc1-c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13043285,Fc1cc(c(cc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)-c4n(ccn4)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13043288,Fc1cc(c(cc1)C#N)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)-c4n(ccn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13043289,n1(c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4c(ccc(c4)N5CCN(CC5)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13043395,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3CCN(CCC3)CCO)Cl,7.143875556,?,0E-13,,,,0.0718,7.143875556,7.143875556,0.13929035,1,7.143875556,7.143875556,,,,,0.203537606,,,,29,0.0142,7.847711655616943,,,,,,,,,,15.4079,4.812256548858502,-10,1.304666673,UNMARKED,29
+AZ13045516,n1(cnc2c1ccc(c2)-c3c(cc(cc3)OC)OC)-c4cc(ccc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13046896,Brc2cnc1[nH]cnc1c2NCC3CCNCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,23.86,4.622329560665677,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13046953,[N+](=O)([O-])c1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)S(=O)(=O)NC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
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+AZ13048765,n1(cnc2c1ccc(c2)-c3c(nccc3)OCC)-c4cc(ccc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13050183,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)NCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13050438,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)-n3c2nc(ncc2nc3)Nc4ccc(cc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,9.7452,5.011209243462206,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13050439,Clc1c(cc(cc1)NC(=O)c2c(cc(cc2)S(=O)(=O)C)Cl)-c3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13050645,Clc1c(nc(nc1)Nc2cnc(cc2OC)N3CCN(CC3)C(=O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13050733,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCN(CC4)C(=O)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13050734,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCN(CC4)CCO)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13050832,Fc1c(cccc1)C(=O)NCCCNc3c2nc([nH]c2ncc3Cl)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13051548,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N)-c3n(c(nc3)C)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13052777,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)C)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13052789,Clc1c(nc(nc1)Nc2c(cc(cc2)N3[C@H](CN([C@@H](C3)C)C(=O)C)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13053138,[nH]1c(ncc1C)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13053140,[nH]1cnc(c1-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13056998,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13057790,n41c(ncc1-c2nc(cnc2)N[C@H](C)c3ccccc3)ccc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13057791,n21ncc(c1cccc2)-c3nc(cnc3)N[C@H](C)c4ccccc4,4.700688864527716,?,0E-16,,,,19.921,4.700688864527716,4.7006888645277165,0.13929035,1,4.7006888645277165,4.7006888645277165,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13057894,FC(F)(F)c1c(cccc1)COc2c(sc(c2)-n3cnc4c3cc(c(c4)OC)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13058111,Clc1c(nc(nc1)Nc2c(c(ccc2)N3CCN(CC3)C(=O)C)C)-c4n5c(nc4)cccc5,4.993880675947709,?,0E-15,,,,10.1419,4.993880675947709,4.993880675947709,0.13929035,1,4.993880675947709,4.993880675947709,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13058550,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)C#Cc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13058769,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCCC4)C(=O)N,5.016567677914724,?,0E-15,,,,9.6257,5.016567677914724,5.016567677914724,0.13929035,1,5.016567677914724,5.016567677914724,,,,,0.203537606,,,,28,1.0681,5.971388085,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13058800,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)CCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13058838,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCN(CC3)C(=O)C4CC4)-c5n6c(nc5)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13058909,Brc1nc(ccc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)-c4[nH]ccn4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13058916,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@H](N)C(C)(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,5.956,5.225045310919861,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13058945,Clc2cnc1nc([nH]c1c2OCC3CCNCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,14.7174,4.832168906397107,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13058967,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCOCC4)C(=O)N,4.574584802931664,?,0E-15,,,,26.6327,4.574584802931664,4.574584802931664,0.13929035,1,4.574584802931664,4.574584802931664,,,,,0.203537606,,,,29,1.3111,5.882364182610506,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13058974,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCCCC4)C(=O)N,5.009492433709318,?,0E-15,,,,9.7838,5.009492433709318,5.009492433709318,0.13929035,1,5.009492433709318,5.009492433709318,,,,,0.203537606,,,,29,0.7542,6.122513471930398,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13059155,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)/C=C/c4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13059301,n41c(ncc1-c2nc(ccn2)N[C@H](C)c3ccccc3)ccc(c4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13059946,FC(F)(F)c1ccc(cc1)-n2nc(cc2NC(=O)c3snnc3C)-c4c(cccc4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13059949,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN)C(=O)N,4.953949894,?,0E-12,,,,11.1186,4.953949894,4.953949894,0.13929035,1,4.953949894,4.953949894,,,,,0.203537606,,,,24,0.5541,6.256411849840096,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13060449,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>29.99999999999991,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,6,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>29.99999999999998,<4.522878745280337,,,,,,,,,,>29.99999999999991,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13060465,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13060647,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H](O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13060670,FC(F)(F)c1[nH]c(nc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13060675,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@@H](O)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13060814,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)N(C)C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13060837,[nH]1c5c(c(c1)-c2nc(ncc2OC)Nc3c(cc(cc3)N4CCN(CC4)C(=O)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13060838,[nH]1c5c(c(c1)-c2nc(ncc2OC)Nc3c(cc(cc3)N4CCN(CC4)CCO)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13060839,[nH]1c5c(c(c1)-c2nc(ncc2OC)Nc3c(cc(cc3)OC4CCN(CC4)C(=O)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13060972,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nc(ccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13063690,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCNCC3)OC)-c4c[nH]c5c4cccc5,5.148216765462111,0.2078017959577976,0.293876118,,,,7.108586206834661,5.148216765462111,"5.295154824526613, 5.001278706397609",0.13929035,2,5.001278706397609,5.295154824526613,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13064273,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCOCC4)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,1.9724,5.705005006,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13064282,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cncc(c3)C(=O)NCCN4CCN(CC4)C)Nc5cc(c(cc5)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13064392,s1c(ccc1)/C=C/2\SC(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ13064550,n1(cnc(c1)-c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13065038,[nH]1nccc1-c4cc2c(c(ncc2)Nc3cc(ccc3)OC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13065039,Clc1ccc(cc1)Nc2nccc3c2ccc(c3)-c4[nH]ncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13065040,[nH]1nccc1-c4cc2c(c(ncc2)Nc3ccc(cc3)OC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13065045,Clc1cc(ccc1)Nc2nccc3c2ccc(c3)-c4[nH]ncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13065046,[nH]1nccc1-c4cc2c(c(ncc2)Nc3cc(ccc3)C)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13065048,[nH]1nccc1-c4cc2c(c(ncc2)Nc3ccc(cc3)C)cc4,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13065054,Fc1c(nc(nc1)Nc2cc(cc(c2)C(C)C)OCCNC)-c4n3ncccc3nc4,4.612859430534699,?,0E-15,,,,24.386,4.612859430534699,4.612859430534699,0.13929035,1,4.612859430534699,4.612859430534699,,,,,0.203537606,,,,31,2.4636,5.608429804581784,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13065111,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@@H]4NCCCC4)OC)-c5c[nH]c6c5cccc6,5.028418025889511,?,0E-15,,,,9.3666,5.028418025889511,5.028418025889511,0.13929035,1,5.028418025889511,5.028418025889511,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13065115,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H]4NCCC4)OC)-c5c[nH]c6c5cccc6,4.923854927169219,?,0E-15,,,,11.9164,4.923854927169219,4.923854927169219,0.13929035,1,4.923854927169219,4.923854927169219,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13065122,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H]4NCCCC4)OC)-c5c[nH]c6c5cccc6,4.963227428026514,?,0E-16,,,,10.8836,4.963227428026514,4.9632274280265145,0.13929035,1,4.9632274280265145,4.9632274280265145,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13065123,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H]4NCCC4)OC)-c5c[nH]c6c5cccc6,5.046134042307661,?,0E-15,,,,8.9922,5.046134042307661,5.046134042307661,0.13929035,1,5.046134042307661,5.046134042307661,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13066084,Fc1cc(c(cc1)-c3nc2n(cnc2cc3)-c4ccc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13067072,[nH]1c5c(c(c1)-c2nc(ncc2C#N)Nc3c(cc(cc3)OC4CCN(CC4)C(=O)C)OC)cccc5,4.740506464763874,?,0E-16,,,,18.1758,4.740506464763874,4.7405064647638735,0.13929035,1,4.7405064647638735,4.7405064647638735,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13067452,Clc1cc2c(cc1)OC(=O)N2[C@H]3CN(CCC3)CC(=O)NCc4ccccc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13068119,Fc1c(nc(nc1)Nc2c(cc(cc2)CN(CC(=O)N(C)C)C)OC)-c3c[nH]c4c3cccc4,4.952199623285499,?,0E-15,,,,11.1635,4.952199623285499,4.952199623285499,0.13929035,1,4.952199623285499,4.952199623285499,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13068452,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nc(ccc4)OCCO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13068454,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)OCc4nc(ccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13068522,S(=O)(=O)(N)c1cc(ccc1)Nc2nc(ccn2)Nc3cc(ccc3)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13068537,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)CO)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13068555,Fc1c(nc(nc1)Nc2cc(cc(c2)C3CC(CC3)O)OCCN(C)C)-c5n4ncccc4nc5,4.734499325980649,0.053168747,0.075191962,,,,18.42895349117795,4.734499325980649,"4.696903344731274, 4.772095307230024",0.13929035,2,4.696903344731274,4.772095307230024,,,,,0.203537606,,,,35,2.3264,5.633315610821056,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13068616,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)ccc(c5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13068621,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)ccc(c5)OC,5.376678333219647,?,0E-15,,,,4.2007,5.376678333219647,5.376678333219647,0.13929035,1,5.376678333219647,5.376678333219647,,,,,0.203537606,,,,36,1.2438,5.905249447522496,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13068678,Fc5cn1c(ncc1-c2nc(ncc2Cl)Nc3c(n(nc3)C4CCN(CC4)C(=O)C)C)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13068940,s1cc(cc1)/C=C/2\SC(=O)NC2=O,4.665124223220896,?,0E-15,,,,21.621,4.665124223220896,4.665124223220896,0.13929035,1,4.665124223220896,4.665124223220896,,,,,0.203537606,,,,13,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,13
+AZ13069317,Brc3cc1c(c(ncc1)Nc2ccc(cc2)Cl)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13071508,n2(c1nc(ccc1nc2)-c3c(cccc3)O)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13072528,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4[nH]ncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13072884,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)COc4c(cccc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13073531,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cn(nc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13074248,Clc1c(ccc(c1)-c3nc2n(cnc2cc3)-c4ccc(cc4)OC)OC,4.554453395154448,?,0E-15,,,,27.8963,4.554453395154448,4.554453395154448,0.13929035,1,4.554453395154448,4.554453395154448,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13074633,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3(CCC3)NC(=O)OC(C)(C)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13075982,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)NCCO)-c3n(c(cn3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13076137,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cc(cc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,3.8339,5.416359219056958,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13076661,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3(CCC3)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13076750,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)-n3c2nc(ncc2cc3)Nc4ccc(cc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13076751,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN)C(=O)N)C,4.817722334575909,?,0E-15,,,,15.2152,4.817722334575909,4.817722334575909,0.13929035,1,4.817722334575909,4.817722334575909,,,,,0.203537606,,,,25,1.3659,5.864581094972148,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13079296,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3CN(CCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13079306,Brc1c(nccc1)COc2ccc(cc2)C(=O)Nc3c(ccc(c3)-c4[nH]ccn4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13079422,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cc(cc3)CO)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13079840,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3(CCC3)NC(=O)OC(C)(C)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13080032,FC1CCN(CC1)c2nc(nc(n2)Nc3ncn(c3)C)N[C@@H](C)c4ncc(cc4F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13080365,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c5cc4c([nH]nc4)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13080760,Clc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4n(ccn4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13082510,n2(c1nc(ccc1nc2)-c3cc(c(c(c3)OC)OC)OC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13085884,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3(CCC3)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13085995,Clc1c(nc(nc1)Nc2c(n(nc2)CC(=O)N3CCOCC3)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13086000,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cc(cc5)CNC,4.751546086046795,?,0E-15,,,,17.7196,4.751546086046795,4.751546086046795,0.13929035,1,4.751546086046795,4.751546086046795,,,,,0.203537606,,,,37,1.6542,5.781411983510583,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13086014,Clc1c(nc(nc1)Nc2c(n(nc2)CC(=O)N3CCN(CC3)C(=O)C)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13086115,Clc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4ncn(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13086116,Clc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4[nH]ccn4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13086337,n21ncc(c1nc(cc2O)-n3c4c(cc3)ccc(c4)NC(=O)C)C#N,5.903263739537532,?,0E-15,,,,1.2495,5.903263739537532,5.903263739537532,0.13929035,1,5.903263739537532,5.903263739537532,,,,,0.203537606,,,,25,0.083533287,7.078140430103382,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13086349,Clc1c(nc(nc1)Nc2c(n(nc2)CC(=O)N3C[C@@H](CC3)O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13087128,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@H](N)CO)-c4n3ncccc3nc4,4.641849963879924,?,0E-15,,,,22.8113,4.641849963879924,4.641849963879924,0.13929035,1,4.641849963879924,4.641849963879924,,,,,0.203537606,,,,31,3.332679102463962,5.477206501742558,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13087130,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cc(cc5)CN6CCOCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,7.8654,5.104279186152529,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13087235,Fc1c(c(ccc1)OCCC)-c3nc2n(cnc2cc3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13088081,Clc1c(nc(nc1)Nc2c(cc(cc2)C(CO)CO)OC)-c3c[nH]c4c3cccc4,4.549715669958462,0.037953143,0.053673849,,,,>28.20228714129405,<4.549715669958462,"4.576552594636588, <4.522878745280337",0.13929035,2,<4.522878745280337,4.576552594636588,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13088261,FC(F)c1nn(c(c1)C)-c2nc(ncc2-c3cncc(c3)C(=O)NOC)Nc4cc(c(cc4)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13088546,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H](O)C)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13088611,[nH]1ncc(c1)-c3cc2ncnc(c2cc3)NCc4ccncc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13088619,[nH]1ncc(c1)-c3cc2ncnc(c2cc3)NCC(=O)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13088625,[nH]1c(ncc1)-c2cc(c(cc2)C)NC(=O)c3ccc(cc3)NC(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13088826,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3N(CCCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13088827,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OCCN3CCOCC3)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13089070,Clc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4nc(n(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13089639,[nH]1cnc(c1)-c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13089700,Clc1c(nc(nc1)Nc2c(n(nc2)C[C@@H](O)C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13090468,n2(c1nc(ccc1nc2)-c3ccc(cc3)OCC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13090898,Fc1c(cc(c(c1)C)NC(=O)c2ccc(cc2)OCc3ncccc3)-c4nc([nH]c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13091695,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OCCN3CCCC3)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13091725,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CC(=O)NCCN(C)C)C(=O)N,5.219855575792826,?,0E-15,,,,6.0276,5.219855575792826,5.219855575792826,0.13929035,1,5.219855575792826,5.219855575792826,,,,,0.203537606,,,,30,0.8384,6.076548730360349,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13091822,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)c(ccc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,2.9159,5.535227374110195,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13091823,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)[C@H]4CNCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,0.5777,6.238297632458587,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13091824,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)[C@H]4CNCC4)C(=O)N,5.399637068573496,?,0E-16,,,,3.9844,5.399637068573496,5.3996370685734965,0.13929035,1,5.3996370685734965,5.3996370685734965,,,,,0.203537606,,,,26,0.552,6.258060922270802,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13092278,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@@H](N)CO)-c4n3ncccc3nc4,4.553910405431002,?,0E-15,,,,27.9312,4.553910405431002,4.553910405431002,0.13929035,1,4.553910405431002,4.553910405431002,,,,,0.203537606,,,,31,4.6507,5.332481674366509,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13092366,FC(F)(F)c1cnc(cc1Nc2c(c(ccc2)OC)C(=O)NC)Nc3cn(nc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13092725,Fc1c(ccc(c1)-c3nc2n(cnc2cc3)C4CCC(CC4)O)F,4.761266598876685,?,0E-15,,,,17.3274,4.761266598876685,4.761266598876685,0.13929035,1,4.761266598876685,4.761266598876685,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13092729,n2(c1nc(ccc1nc2)-c3c(cc(cc3)OC)OC)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13092738,n2(c1nc(ccc1nc2)-c3c(c(ccc3)OC)OC)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13092745,Fc1c(ccc(c1)-c3nc2n(cnc2cc3)C4CCC(CC4)O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13093112,FC(F)(F)c1cnc(cc1Nc2c3c(ccc2)OCCN(C3=O)C)Nc4cn(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13094522,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c4c(ncc3)OCO4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13095136,Fc1c(ncc(c1)F)[C@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13095510,FC(F)(F)c1c(cccc1)COc2c(sc(c2)-n4c3ncc(cc3nc4)-c5ccc(cc5)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13096017,n2(c1nc(ccc1nc2)-c3c(cccc3)-c4ccccc4)C5CCC(CC5)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13096035,n2(c1nc(ccc1nc2)-c3c(cccc3)N)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13096037,S(C)c1c(cccc1)-c3nc2n(cnc2cc3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13096039,n2(c1nc(ccc1nc2)-c3c(ccc(c3)OC)OC)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13096041,n2(c1nc(ccc1nc2)-c3cocc3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
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+AZ13096058,Clc1c(ccc(c1)-c3nc2n(cnc2cc3)C4CCC(CC4)O)OC(C)C,4.531440005999865,?,0E-15,,,,29.4144,4.531440005999865,4.531440005999865,0.13929035,1,4.531440005999865,4.531440005999865,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ13096302,[nH]1nc(cc1C)-n3c2nc(ccc2nc3)-c4ccc(cc4)C(=O)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13096313,Clc1cc(c(cc1)C)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13096316,[nH]1nc(cc1C)-n3c2nc(ccc2nc3)-c4ccc(cc4)C(=O)N(CC)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13096322,Clc1cc(c(cc1)OCC)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13096329,Fc1c(cc(cc1)C)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13096344,Fc1c(ccc(c1)C)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13096346,Fc1c(cc(cc1)OCC)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13096349,Fc1c(ccc(c1)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C)OC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13096350,Fc1cc(c(cc1)OC(C)C)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13096355,[nH]1nc(cc1C)-n3c2nc(ccc2nc3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13096370,n2(c1nc(ccc1nc2)-c3c4c(ccc3)cccc4)C5CCC(CC5)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
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+AZ13096375,Fc1cc(c(cc1)C)-c3nc2n(cnc2cc3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13098402,[nH]1nnc(c1)-c2nc(c(nc2)Nc3ccc(cc3)OCCCN4CCN(CC4)C)C(=O)N,5.598099963239415,?,0E-15,,,,2.5229,5.598099963239415,5.598099963239415,0.13929035,1,5.598099963239415,5.598099963239415,,,,,0.203537606,,,,32,0.2971,6.527097348196336,,,,,,,,,,8.6543,5.062768054123852,-10,1.304666673,UNMARKED,32
+AZ13099851,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)NC[C@H]3N(CCC3)CC)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13100012,n1(nc(c(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)COC)C5CCN(CC5)C(=O)[C@@H](O)C,4.712847958874498,?,0E-15,,,,19.371,4.712847958874498,4.712847958874498,0.13929035,1,4.712847958874498,4.712847958874498,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13100016,N([C@H](CO)c1c(cc(cc1)C)C)c2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,32,1.3894,5.857172705461664,,,,,,Active,9.36924,5.028295636133854,,,,-10,1.304666673,UNMARKED,32
+AZ13100123,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3CN(CC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13100153,N[C@H](C)c1ccc(cc1)Nc2nc3c(cn2)cc(cc3)-c4c(cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13100171,Fc1c(cc(c(c1)Nc2nc(c(cn2)Cl)-c3n4c(nc3)cccc4)OC)N5CCN(CC5)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,8.9516,5.048099332386092,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13102236,N[C@H](C)c1ccc(cc1)Nc2nc3c(cn2)cc(cc3)-c4c(cccc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13102444,Clc1c(nc(nc1)Nc2cn(nc2C)C3CCN(CC3)C(=O)C)-c4n5c(nc4)cc(cc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13102506,Clc1c(nc(nc1)Nc2cn(nc2C)C3CCN(CC3)C(=O)C)-c4c5n(nc4)cccc5,4.592362696947398,?,0E-15,,,,25.5645,4.592362696947398,4.592362696947398,0.13929035,1,4.592362696947398,4.592362696947398,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13102630,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4ccc(cc4)OCCN5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13102908,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4ccc(cc4)OCCN5CCCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13102947,Brc2cnc1[nH]c(nc1c2NCCCN(C)C(=O)C3CCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13103415,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3N(CCCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13103441,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3CN(CCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13103444,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3N(CCCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13103445,Clc1c(cc(cc1)NC(=O)c2cnc(cc2)OC[C@H]3CN(CCC3)C)-c4n(c(cn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13103476,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)CNC)OC)-c4c5n(nc4)cccc5,5.361410916707283,?,0E-15,,,,4.351,5.361410916707283,5.361410916707283,0.13929035,1,5.361410916707283,5.361410916707283,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13103608,n1(c(nc2c1c(cnc2C#CC(O)(C)C)OC[C@H]3CNCCC3)-c4nonc4N)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13103613,S(=O)(=O)(N)c1cc(ccc1)Nc2nc(ccn2)-c3sc(nc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ13113013,Fc1cnc(nc1)[C@@H](Nc3nc2ncccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13113014,Fc1cnc(nc1)[C@@H](Nc2nnc(c(n2)Nc3n[nH]c(c3)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13113046,Clc1c(nc(nc1)Nc2cnc(cc2OC)N3CCN(CC3)C(=O)C)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13113117,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C)N(C)C(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13113119,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)C)N(C)C(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13113123,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13113131,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,5.008911324907103,?,0E-15,,,,9.7969,5.008911324907103,5.008911324907103,0.13929035,1,5.008911324907103,5.008911324907103,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13113136,Fc1c(ncc(c1)F)[C@@H](Nc2nc(c(c(n2)Nc3ncn(c3)C)Cl)N4CCOCC4)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13113369,n1(cnc(c1CO)-c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4nccc(c4)OC)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13113384,Fc1c(ncc(c1)F)[C@H](Nc2nc(c(c(n2)Nc3ncn(c3)C)Cl)N4CCOCC4)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13113385,Fc1c(nc(nc1N[C@@H](C)c2ncc(cc2)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13113735,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cc(ccc3)C(=O)O)Nc4cc(c(cc4)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13113758,[nH]1c(nc2c1ccnc2)-c3c(ccc(c3)C4=CCN(CC4)C(=O)OC(C)(C)C)N,5.554224603256914,?,0E-15,,,,2.7911,5.554224603256914,5.554224603256914,0.13929035,1,5.554224603256914,5.554224603256914,,,,,0.203537606,,,,29,0.0692,7.159893905543242,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13113759,Brc1c(nc(nc1)Nc2ccc(cc2)C(=O)N(C)C)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13113802,S(=O)(=O)(C)c1c(cccc1)COc2c(sc(c2)-n3cnc4c3cc(c(c4)OC)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13113809,S3/C(=C\c1cc(ccc1)OCCCN2CCN(CC2)C)/C(=O)NC3=O,5.559122389689708,?,0E-16,,,,2.7598,5.559122389689708,5.5591223896897075,0.13929035,1,5.5591223896897075,5.5591223896897075,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13113810,S2/C(=C\c1cc(ccc1)OCC(=O)N)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,0.3211,6.493359694433497,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13113811,S3/C(=C\c1cc(ccc1)OCCCN2CCCCC2)/C(=O)NC3=O,4.667220298520182,?,0E-15,,,,21.5169,4.667220298520182,4.667220298520182,0.13929035,1,4.667220298520182,4.667220298520182,,,,,0.203537606,,,,24,0.7102,6.148619332034404,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13113812,S3/C(=C\c1cc(ccc1)CN2CCN(CC2)C)/C(=O)NC3=O,4.794146304535075,?,0E-15,,,,16.064,4.794146304535075,4.794146304535075,0.13929035,1,4.794146304535075,4.794146304535075,,,,,0.203537606,,,,22,1.4606,5.835468703694569,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13113814,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4cn(nc4)C)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13113816,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4cnccc4)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13113817,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4[nH]ncc4)CO,5.763135377682612,?,0E-15,,,,1.7253,5.763135377682612,5.763135377682612,0.13929035,1,5.763135377682612,5.763135377682612,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13113865,[nH]1c(nc2c1ccnc2)-c3c(ccc(c3)C4=CCNCC4)N,6.327071309557278,?,0E-15,,,,0.4709,6.327071309557278,6.327071309557278,0.13929035,1,6.327071309557278,6.327071309557278,,,,,0.203537606,,,,22,0.0438,7.358525889,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13113866,Fc1c(nc(nc1)Nc2cc(cc(c2)C(C)C)OCCN(CC#N)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13114425,Fc1c(cc(cc1)-c3nc2n(cnc2cc3)-c4ccc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13115583,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)NC(=O)C)-c5cn(nc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13115676,n21ncccc1ncc2-c3ncnc(c3)Nc4cc(ccc4)OCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13115702,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(cc(cc4)C5CCN(CC5)C(=O)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13115780,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NCCCO,6.747389659432627,?,0E-15,,,,0.1789,6.747389659432627,6.747389659432627,0.13929035,1,6.747389659432627,6.747389659432627,,,,,0.203537606,,,,26,0.0142,7.847711655616943,,,,,,,,,,11.6825,4.932464210303649,-10,1.304666673,UNMARKED,26
+AZ13115781,FC(F)(F)CCN[C@H]1CN(CCC1)c2c(cccc2/C=C/3\SC(=O)NC3=O)Cl,6.368454772,?,0E-14,,,,0.4281,6.368454772,6.368454772,0.13929035,1,6.368454772,6.368454772,,,,,0.203537606,,,,28,0.0237,7.625251653989896,,,,,,,,,,14.5927,4.835864345761427,-10,1.304666673,UNMARKED,28
+AZ13115782,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NCCO,7.186419011431808,?,0E-15,,,,0.0651,7.186419011431808,7.186419011431808,0.13929035,1,7.186419011431808,7.186419011431808,,,,,0.203537606,,,,25,0.0054,8.267606240177031,,,,,,,,,,4.9611,5.304422018879862,-10,1.304666673,UNMARKED,25
+AZ13115783,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)N(CCC)CCC,6.357238797,?,0E-14,,,,0.4393,6.357238797,6.357238797,0.13929035,1,6.357238797,6.357238797,,,,,0.203537606,,,,28,0.0359,7.444905551421681,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13115847,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13115851,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)C4CCCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13115852,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13115868,N(c1c2c(ncc1C(=O)N)cc(c(c2)OC)OC)c3c(ccc(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13115878,Fc5cn1c(ncc1-c2nc(cc(n2)N[C@@H](C)c3ncc(cn3)F)N4CCOCC4)cc5,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13115903,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)CCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13115904,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)CCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13116406,[N+](=O)([O-])c1c(cc(c(c1)C)N2CCN(CC2)C(=O)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13116543,S(C)c1nc(c(cn1)C(=O)OCC)NCCCNC(=O)C2CCCC2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13118091,S(C)c1nc(c(cn1)C(=O)O)NCCCNC(=O)C2CCCC2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13118429,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCN(CC3)C(=O)C)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13118512,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)OC)C)C(=O)NC)cc4,4.635353339077152,?,0E-15,,,,23.1551,4.635353339077152,4.635353339077152,0.13929035,1,4.635353339077152,4.635353339077152,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13118546,Brc1cc(c(cc1)[C@@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4)CO)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13118547,Brc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4)CO)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13118564,S3/C(=C\c1c(cccc1)N2CCN(CC2)C)/C(=O)NC3=S,6.267847581934786,?,0E-15,,,,0.5397,6.267847581934786,6.267847581934786,0.13929035,1,6.267847581934786,6.267847581934786,,,,,0.203537606,,,,21,0.023,7.638272163982407,,,,,,,,,,27.039,4.568009374213859,-10,1.304666673,UNMARKED,21
+AZ13118570,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4nc(sc4)N5CCOCC5)CO,4.614588577095862,?,0E-15,,,,24.2891,4.614588577095862,4.614588577095862,0.13929035,1,4.614588577095862,4.614588577095862,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13118605,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(cc(cc4)N5CCN(CC5)C(=O)[C@H](N)C)OC,4.635525927543324,?,0E-15,,,,23.1459,4.635525927543324,4.635525927543324,0.13929035,1,4.635525927543324,4.635525927543324,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13118622,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13118623,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)cccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13118709,Fc1cnc(nc1)[C@@H](Nc2nc(c(c(n2)Nc3ncn(c3)C)Cl)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13118723,S3/C(=C\c1c(c(ccc1)OC)N2C[C@@H](CCC2)N)/C(=O)NC3=O,7.626049506199082,0.1314046605482599,0.185834253,,,,0.0236565,7.626049506199082,"7.533132379645891, 7.718966632752273",0.13929035,2,7.533132379645891,7.718966632752273,,,,,0.203537606,,,,23,<0.003,>8.522878745280337,,,,,,,,,,0.3242423167940915,6.489130306110383,-10,1.304666673,UNMARKED,23
+AZ13118724,Brc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)N,7.969226700717202,0.1772206293994117,0.53376068,,,,0.010734289,7.969226700717202,"7.640164517660112, 7.835647144215563, 8.173925197299173, 7.910094888560602, 8.036212172654444, 8.173925197299173, 8.013228265733755, 7.97061622231479",0.13929035,8,7.640164517660112,8.173925197299173,,,,,0.203537606,,,,22,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.1466311259775886,6.833773830476160,-10,1.304666673,UNMARKED,22
+AZ13118883,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4CCN(CC4)C[C@](O)(CO)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13118885,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-n4cncc4)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13118886,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4)COC,4.553532735732297,?,0E-15,,,,27.9555,4.553532735732297,4.553532735732297,0.13929035,1,4.553532735732297,4.553532735732297,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13118907,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4CCN(CC4)C[C@@](O)(CO)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13118948,n2(c1nc(ncc1nc2)NCCCN3CCCC3=O)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13118977,n2(c1nc(ncc1nc2)N3CCN(CC3)CC4CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13118995,n2(c1nc(ncc1nc2)NC3CCCC3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13119046,n2(c1nc(ncc1nc2)N3CCC(CC3)CO)-c4ccc(cc4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13119072,[nH]1nc(cc1-n3c2nc(ncc2nc3)NCCCN4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13119100,[nH]1nc(cc1-n3c2nc(ncc2nc3)NCCCN(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13119109,[nH]1nc(cc1-n3c2nc(ncc2nc3)N4C[C@@H](CC4)O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13119246,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4)COC,4.667339399729365,?,0E-15,,,,21.511,4.667339399729365,4.667339399729365,0.13929035,1,4.667339399729365,4.667339399729365,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13119272,N1(CCN(CC1)C)CCCOc4c(cc2c(ncc(c2Nc3c(ccc(c3)OC)OC)C#N)c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13119285,Fc1c(nc(nc1N[C@H](COC)c2ncc(cc2F)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13119327,Fc1c(nc(nc1N[C@@H](C)c2ncc(cn2)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13121308,N(C)(C)C(=O)c1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13121319,Fc1c(nc(nc1)Nc2nc(cc(n2)C)OCCN(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13121320,Fc1c(nc(nc1)Nc2nc(cc(n2)C3CC3)OCCN(C)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13121352,Fc1c(nc(nc1)Nc2cc(cc(c2)C(C)(C)C#N)OCCN(C)C)-c4n3ncccc3nc4,4.611822394910276,?,0E-15,,,,24.4443,4.611822394910276,4.611822394910276,0.13929035,1,4.611822394910276,4.611822394910276,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13121353,Fc1c(nc(nc1)Nc2cc(cc(c2)CO)OCC(N)(C)C)-c4n3ncccc3nc4,4.619649444489177,?,0E-15,,,,24.0077,4.619649444489177,4.619649444489177,0.13929035,1,4.619649444489177,4.619649444489177,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13121556,Clc1cnc(cc1Nc2c3c(ccc2)CCN(C3=O)C)Nc4cc(cc(c4)N5CCOCC5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13121581,[nH]1c(ncc1)-c2c(c(c(cc2)C)NC(=O)c3ccc(cc3)OCc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13121582,N(C1(CC1)C)C(=O)c2c(cc(c(c2)NC(=O)c3ccc(cc3)OCc4ncccc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13121584,n21ncc(c1nc(cc2NC3CC3)N(C)c4cc(ccc4)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13121606,Fc1c(cc(cc1)Nc2nc(c(cn2)-c3cncc(c3)C(=O)O)C(=O)NC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13121677,Fc5cn1c(ncc1-c2nc(ncc2Cl)Nc3cnc(cc3OC)N4CCN(CC4)C(=O)C)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13121689,N1(CCOCC1)Cc2ccc(cc2)C#Cc3ccc(cc3)C(=O)N[C@@H]([C@H](O)C)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13121856,Fc1cnc(nc1)[C@H](Nc3nc2n(ncc2c(n3)Nc4ncn(c4)C)CCO)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13121860,Clc1cnc4c(c1Nc2nc(ncc2)Nc3cc(ccc3)S(=O)(=O)N)OCO4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13121874,Clc1c(cc(c(c1)OC)Nc2c3c(ncc2C#N)cc(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13121882,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cc(ccc4)NC(=O)C5CCC5,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13121883,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cc(ccc4)N,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13121962,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCN(CC3)CCO)OC)-c4n5c(nc4)cccc5,5.781202001888262,?,0E-15,,,,1.655,5.781202001888262,5.781202001888262,0.13929035,1,5.781202001888262,5.781202001888262,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13123733,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cc(ccc4)NS(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13123744,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13123825,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C(C)(C)C)-c3nc(sc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13123837,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cc(ccc4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13123856,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@H](NCC4)CO)C(=O)N,4.712776221351128,?,0E-16,,,,19.3742,4.712776221351128,4.7127762213511275,0.13929035,1,4.7127762213511275,4.7127762213511275,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ13127640,Fc1cc(c(cc1)N2C[C@H](CC2)N(C)C)C=C3SC(=O)NC3=O,7.156767222,?,0E-14,,,,0.0697,7.156767222,7.156767222,0.13929035,1,7.156767222,7.156767222,,,,,0.203537606,,,,23,0.0057,8.244125144327509,,,,,,,,,,5.3421,5.272287986580145,-10,1.304666673,UNMARKED,23
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+AZ13128286,N1(CCCC1)C(=O)Nc2cc(ccc2)Nc3nc(c(cn3)C(=O)N)NCCCNC(=O)C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13128289,Brc1c(nc(nc1)Nc2cc(ccc2)NC(=O)N3CCCC3)NCCCNC(=O)C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13128309,Fc1ccc(cc1)-c3[nH]c2ncc(c(c2n3)NCCCNC(=O)C4CCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13128311,Fc1ccc(cc1)-c3[nH]c2nccc(c2n3)NCCCNC(=O)C4CCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13128316,Fc1ccc(cc1)-c3[nH]c2ncc(c(c2n3)NCCCNC(=O)C4CCC4)C(=C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13128337,Clc1ncc(c(c1)C)[C@@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13128338,Clc1ncc(c(c1)C)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13128366,Brc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)CO)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13128369,Brc1cc(c(cc1)[C@@H](OC)CNc2c3c(ncc2C(=O)N)ccc(c3)C#N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13128380,Fc1c(nc(nc1N[C@@H](C)c2ncc(cc2F)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13128572,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=S)N3C[C@H](CC3)N,6.662444089677649,0.3920707437833578,0.5544717632681315,,,,0.2175484084060373,6.662444089677649,"6.385208208043583, 6.9396799713117145",0.13929035,2,6.385208208043583,6.9396799713117145,,,,,0.203537606,,,,21,0.11,6.958607314841775,,,,,,,,,,3.921362766947225,5.406562979072971,-10,1.304666673,UNMARKED,21
+AZ13128580,Fc1ncc(cc1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)Cl)Cl)C(=O)NC)cc4,4.846962990385077,?,0E-15,,,,14.2245,4.846962990385077,4.846962990385077,0.13929035,1,4.846962990385077,4.846962990385077,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13128581,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4cnc(cc4)N(C)C)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13128710,Brc2cnc1[nH]c(nc1c2NC[C@@H]3CN(CCC3)C(=O)C4CCC4)-c5ccc(cc5)OC,4.555816069639595,0.035426542,0.06868445,,,,27.80890768201658,4.555816069639595,"4.545772734228841, 4.526495512528107, 4.595179962161836",0.13929035,3,4.526495512528107,4.595179962161836,,,,,0.203537606,,,,32,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13128711,Brc2cnc1[nH]c(nc1c2NC[C@H]3CN(CCC3)C(=O)C4CCC4)-c5ccc(cc5)OC,4.527305595284486,0.006260511,0.0088537,,,,>29.6957572727149,<4.527305595284486,"<4.522878745280337, 4.531732445288634",0.13929035,2,<4.522878745280337,4.531732445288634,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13128941,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4cnc(cc4)OC)CO,4.633748926642907,?,0E-15,,,,23.2408,4.633748926642907,4.633748926642907,0.13929035,1,4.633748926642907,4.633748926642907,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13129413,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cc(ccc3)NC(=O)C(=O)O)Nc4cc(c(cc4)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13129459,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cncc(c4)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13129460,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4cncc(c4)NC(=O)C5CCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13129511,Fc1c(nc(nc1)Nc2cc3c(cc2)CC[C@@H](C3)N)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13129513,Fc1c(nc(nc1)Nc2cc3c(cc2)C[C@@H](C3)N)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13129808,Fc1c(nc(nc1)Nc2nc(ccc2)OCCN(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13130198,n1(nc(c2c1cccc2)CN3CCN(CC3)c4c5c(ncc4C#N)cc(c(c5)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13132145,FC(F)(F)c1cc(ccc1)-c3cnc2n(cnc2c3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13132196,n2(c1ncc(cc1nc2)-c3c(cccc3)OC(C)C)-c4ccc(cc4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13132366,[nH]1nc(cc1C)-n3c2nc(ccc2nc3)-c4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13132369,Fc1c(ccc(c1)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C)OCc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13132381,S(=O)(=O)(C)c1ccc(cc1)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13132395,[nH]1nc(cc1C)-n3c2nc(ccc2nc3)-c4cc(c(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13132421,n2(c1nc(ccc1nc2)-c3cnc(cc3)OC)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13132438,[nH]1nc(cc1C)-n3c2ncc(cc2nc3)-c4cc(ccc4)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13133853,n1(nc(cc1)Nc4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)C)C)C(=O)NC)cc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13133992,Fc1c(nc(nc1)Nc2cc(cc(c2)CO)OCC(N(C)C)(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13134021,N(CCCNc1nc(ncc1C(=O)N)Nc2ccc(cc2)C(=O)N(C)C)(C)C(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13134059,Fc1cnc(nc1)[C@@H](Nc2nc(nc(c2)N3CCOCC3)-c4c5n(nc4)cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13134060,Fc1c(ncc(c1)F)[C@H](Nc2nc(nc(c2)N3CCOCC3)-c4c5n(nc4)cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13134328,Fc1c(nc(nc1N[C@@H](C)c2ncc(cc2F)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13134329,Fc1c(nc(nc1N[C@@H](C)c2ncc(cc2F)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13134419,Fc2c1onc(c1cc4c2N3[C@H]([C@@H](O[C@@H](C3)C)C)C5(C4)C(=O)NC(=O)NC5=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13134872,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4ccc(cc4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13134938,[nH]1c5c(cc1-c2nc(ncc2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)NCC5,6.101061038187320,,,0.4480140178136591,0.6335875,,,,,0.13929035,,,,Active,0.7923899557162496,6.101061038187320,"6.417854788249989, 5.784267288124651",0.203537606,2,5.784267288124651,6.417854788249989,30,,,,,,,,Active,13.516,4.869151816897142,,,,-10,1.304666673,UNMARKED,30
+AZ13135133,Clc1ncc(c(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13135318,n21ncc(c1nc(cc2NC3=CN(C(=O)C=C3)C)-c4ccc(cc4)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13135336,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4c(ccc(c4)F)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13135352,Fc1c(nc(nc1)Nc2cc(ncc2)OCCN(C)C)-c4n3ncccc3nc4,4.582071831736677,?,0E-15,,,,26.1775,4.582071831736677,4.582071831736677,0.13929035,1,4.582071831736677,4.582071831736677,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13135438,[nH]1c(nc2c1cncc2)-c3c(cccc3N)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,2.3958,5.620549439422019,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13135439,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4c(cc(cc4)F)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13135610,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)OC)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13135632,s1c5c(cc1-c2ccc(cc2)CN3CCOCC3)C4=NC(=O)CCN4C=C5C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13135638,N1(CCCC1)C(=O)Nc2cc(ccc2)Nc3nc(c(cn3)C(=O)N)NCCCN(C)C(=O)C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13135659,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N)Cl,7.869856952045070,0.018203407,0.025743505,,,,0.013494073,7.869856952045070,"7.856985199745905, 7.882728704344236",0.13929035,2,7.856985199745905,7.882728704344236,,,,,0.203537606,,,,25,<0.003,>8.522878745280337,,,,,,,,,,1.446237207376439,5.839760469554727,-10,1.304666673,UNMARKED,25
+AZ13135668,s2c1c(c(ncc1C(=O)N)NC(=O)CC)cc2-c3ccc(cc3)CN4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13135673,N(Nc1c2c(ncc1C(=O)N)ccc(c2)C#N)(C)c3ccccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13135743,Clc1cnc(cc1Nc2c3c(ccc2)CCN(C3=O)C)Nc4cc(cc(c4)N5CCN(CC5)C(=O)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13135744,Clc1cnc(cc1Nc2c3c(ccc2)CCN(C3=O)C)Nc4cc(cc(c4)N5CCN(CC5)CCO)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13135782,Fc1cnc(nc1)[C@@H](Nc2nc4n(c(n2)Nc3[nH]nc(c3)C)cc(c4)C(=O)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13135819,Fc1c(nc(nc1N[C@@H](COC)c2ncc(cc2F)F)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13135841,N(CCCCNc1c(cncc1)N)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,15,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ13135871,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ncc4)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13135872,Fc1c(nc(nc1)Nc2cc(cc(c2)C(C)C)C3CCN(CC3)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13135941,N2(CCc1nc(ncc1C2)OC)c3ccncc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13136124,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@@H](NCC4)CO)C(=O)N,4.883967047110885,?,0E-15,,,,13.0627,4.883967047110885,4.883967047110885,0.13929035,1,4.883967047110885,4.883967047110885,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13136139,Fc1c(ncc(c1)F)[C@@H](Nc3nc2ncccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13136145,[nH]1c(nc2c1ccnc2)-c3c(cccc3N)N4C[C@H](CC4)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,1.7153,5.765659912384815,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13136148,n21ncc(c1nc(cc2NC3CC3)Nc5cc4nc(n(c4cc5)CCN(C)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13136347,[nH]1c(nc2c1cncc2)-c3c(cccc3N)N4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,2.5751,5.589205901,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13136354,[N+](=O)([O-])c1c(cccc1)C(=O)Nc2cnccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13136356,[N+](=O)([O-])c1c(cccc1)-c2[nH]c3c(n2)cncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13136404,Fc1c(ncc(c1)F)[C@H](Nc3nc2ncccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13136702,Fc1c(cc(cc1)-c3nc2n(cnc2cc3)-c4n[nH]c(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13137048,S(C)c1cc(ccc1)-c3nc2n(cnc2cc3)C4CCC(CC4)O,5.054639756,?,0E-14,,,,8.8178,5.054639756,5.054639756,0.13929035,1,5.054639756,5.054639756,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13137049,FC(F)(F)Oc1c(cccc1)-c3nc2n(cnc2cc3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13137165,FC(F)(F)Oc1ccc(cc1)-c3cnc2n(cnc2c3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13138281,Fc5cn1c(ncc1-c2nc(cc(n2)N[C@@H](C)c3ncc(cc3F)F)N4CCOCC4)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13138364,Fc5cn1c(ncc1-c2nc(cc(n2)N[C@H](C)c3ncc(cc3F)F)N4CCOCC4)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13138507,Fc1c(nc(nc1)Nc2cnc3c(c2)CNCC3)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13139644,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3cnc(cc3Cl)Cl)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13139645,Fc1cc(ccc1)-c3[nH]c2c(c(ccc2C(=O)N)N)c3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13139865,Clc1c(cc2c(c1)SC(=O)O2)O,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ13144975,N(C)(C)C(=O)c1ccc(cc1)Nc2nc(c(cn2)C(=O)NC)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13145184,Fc1c(nc(nc1)Nc2cc(cc(c2)CC(O)(C)C)OCCN(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13145723,N1(CCC(CC1)Nc2nc(nc3c2cc(c(c3)OC)OC)N4CCN(CCC4)C)Cc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13145976,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CC3)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13146097,Clc1ncc(c(c1)Cl)[C@@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13146098,Clc1ncc(c(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13146116,[nH]1c(nc2c1ccnc2)-c3c(cccc3-c4ccc(cc4)OCCN(C)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,7.1166,5.147727443710059,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13146125,Fc1cnc(nc1)[C@@H](Nc3nc2nccnc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13146129,Fc1cc(ccc1)-c3[nH]c2c(c(ccc2C(=O)N)NC(=O)C=C)c3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13146145,Fc1cc(ccc1)-c3[nH]c2c(c(ccc2C(=O)N)NC(=O)CC)c3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13146187,[nH]1c(nc2c1ccnc2)-c3c(cccc3-c4ccc(cc4)[C@H](N(C)C)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,13.3872,4.873310248358363,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13146267,Fc1cnc(nc1)[C@H](Nc3nc2nccnc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13146358,Fc1nccc(c1)-c2ncc(c(c2)Cl)[C@H](Nc3c4c(ncc3C(=O)NC)ccc(c4)-c5cc(ncc5)F)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13146886,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](COC)c3c(cc(cc3)Cl)Cl)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13146890,S(=O)(=O)(CC1=CC(=CN(C1=O)C)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13146892,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5CCN(CC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13146895,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN(C)C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13146897,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)N(CCN(C)C)C)NC(=O)C)C#N,5.129707316443447,?,0E-15,,,,7.4181,5.129707316443447,5.129707316443447,0.13929035,1,5.129707316443447,5.129707316443447,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13146907,[nH]1c(nc2c1ccnc2)-c3c(cccc3OC[C@H]4CNCCC4)N,5.930553916119687,?,0E-15,,,,1.1734,5.930553916119687,5.930553916119687,0.13929035,1,5.930553916119687,5.930553916119687,,,,,0.203537606,,,,24,0.1085,6.964570261815451,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13147134,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)-c3c4n(nc3)cccc4)N5CCOCC5)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13147149,[N+](=O)([O-])c1cnccc1NCc2ccc(cc2)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13147160,Clc1ncc(c(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13147161,Clc1c(cnc(c1)-c2ccncc2)[C@H](Nc3c4c(ncc3C(=O)NC)ccc(c4)-c5ccncc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13147168,n1(ncc(c1)-c2[nH]c4c3c2C=NNC(=O)c3cc(c4)NC(=O)[C@H](N)C5CCCCC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13147186,[nH]1c(nc2c1ccnc2)-c3c(cccc3OCC4CCNCC4)N,6.355856949490081,?,0E-15,,,,0.4407,6.355856949490081,6.355856949490081,0.13929035,1,6.355856949490081,6.355856949490081,,,,,0.203537606,,,,24,0.0327,7.485452247339714,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13147187,[N+](=O)([O-])c1cnccc1NCc2cc(c(cc2)OC)Br,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13147191,[nH]1c(nc2c1cncc2)-c3c(cccc3N)N4C[C@H](CC4)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,2.9731,5.526790483086414,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13147192,Brc2cnc1[nH]c(nc1c2NC[C@H](O)CNC(=O)C3CCC3)-c4c(cc(cc4)F)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13147729,s1c3c(cc1-c2ccc(cc2)CC)C(=O)N(C=N3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13148049,Fc1cnc(cc1-c3n2ncccc2nc3)Nc4cc(cc(c4)C(C)C)C5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13148100,Fc1cnc(nc1)[C@H](Nc3nc2[nH]ccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13149685,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13149688,Fc1c(nc(nc1)Nc2cc(cc(c2)C3CC3)OC[C@H](NCCO)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13149689,Fc1c(nc(nc1)Nc2cc(cc(c2)C3CC3)OC[C@H](NCCO)COC)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13149749,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@@H](N(CC4)CCO)CO)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13149806,Fc1c(nc(nc1)Nc2cc(cc(c2)C3(CCCC3)O)OCCN(C)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13149807,[Si](C)(C)(C)c1cc(cc(c1)OCCN(C)C)Nc2nc(c(cn2)F)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13149811,Fc1c(nc(nc1)Nc2cc(cc(c2)OCCN(C)C)N3CCCC3)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13149815,[nH]1c(nc2c1cncc2)-c3c(cccc3N)N4C[C@@H](CCC4)N,5.413513967506474,?,0E-15,,,,3.8591,5.413513967506474,5.413513967506474,0.13929035,1,5.413513967506474,5.413513967506474,,,,,0.203537606,,,,23,0.3555,6.449160394934215,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13150068,n21ncc(c1nc(cc2Nc3ncn(c3)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.828250150641225,?,0E-15,,,,14.8508,4.828250150641225,4.828250150641225,0.13929035,1,4.828250150641225,4.828250150641225,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13150307,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@H](NC)COC)-c4n3ncccc3nc4,4.583642458625866,?,0E-15,,,,26.083,4.583642458625866,4.583642458625866,0.13929035,1,4.583642458625866,4.583642458625866,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13150309,Fc1c(nc(nc1)Nc2cc(cc(c2)C3CC3)OC[C@@H](NCCO)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13150310,Fc1nccc(c1)-c5cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCc4[nH]ccn4)cc5,4.597745497512399,?,0E-15,,,,25.2496,4.597745497512399,4.597745497512399,0.13929035,1,4.597745497512399,4.597745497512399,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13150317,n1(ncc(c1)-c2c(c(ccc2)N)-c3[nH]c4c(n3)ccnc4)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13150319,[nH]1c(nc2c1cncc2)-c3c(cccc3-c4ccc(cc4)N5CCNCC5)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,2.3159,5.635280197270082,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13150423,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)C4CCN(CC4)C)C(=O)N,5.325474528650946,0.1420443770130444,0.338534638,,,,4.726345561,5.325474528650946,"5.291961719471763, 5.53746724196491, 5.392459198692636, 5.206551879234919, 5.198932603890504",0.13929035,5,5.198932603890504,5.537467242,,,,,0.203537606,,,,28,,,,,,,,,,,,>29.99999999999998,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13150424,Fc1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)N4CCN(CC4)CCO,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13150479,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CC3)CN,7.231361898752385,?,0E-15,,,,0.0587,7.231361898752385,7.231361898752385,0.13929035,1,7.231361898752385,7.231361898752385,,,,,0.203537606,,,,22,0.0046,8.337242168318426,,,,,,,,,,1.597,5.796695083861517,-10,1.304666673,UNMARKED,22
+AZ13150484,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)CN,6.626231479880368,0.5294120313461164,0.940289674,,,,0.2364658993275701,6.626231479880368,"6.015562705203924, 6.955852379121278, 6.907279355315901",0.13929035,3,6.015562705203924,6.955852379121278,,,,,0.203537606,,,,22,0.012635225,7.898417013504301,,,,,,,,,,5.505758281833704,5.259182859264911,-10,1.304666673,UNMARKED,22
+AZ13150504,[N+](=O)([O-])c1cncc(c1NCc2ccc(cc2)OC)Br,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13150568,Fc1c(nc(nc1)Nc2nccc(c2)OCCN(C)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13150571,Clc1nc3c(c(n1)Nc2ncn(c2)C)cc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13150732,FC(F)(F)c1cc(ccc1)-c2sc3c(c2)C(=O)N(C=N3)Cc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13150733,FC(F)(F)c1ccc(cc1)-c2sc3c(c2)C(=O)N(C=N3)Cc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13150746,Fc1c(cc(cc1)-c2sc3c(c2)C(=O)N(C=N3)Cc4cnccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13150769,s1c3c(cc1-c2c(cccc2)OCC(C)C)C(=O)N(C=N3)Cc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13150777,s1c3c(cc1-c2cc(c(cc2)OC)OC)C(=O)N(C=N3)C4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13150788,s1c3c(cc1-c2ccc(cc2)OC)C(=O)N(C=N3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13150808,s1c3c(cc1-c2c(cccc2)CC)C(=O)N(C=N3)Cc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13150954,n21ncc(c1nc(cc2Nc3nn(cn3)CC)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.620926651576535,?,0E-15,,,,23.9372,4.620926651576535,4.620926651576535,0.13929035,1,4.620926651576535,4.620926651576535,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13150979,Clc1cc(ccc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13150980,Clc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13150981,FC(F)(F)c1cc(ccc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13150982,FC(F)(F)c1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13150983,N(CCCNC(=O)C1CCCC1)c2nc(ncc2C(=O)N)Nc3cc(ccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13150984,N(CCCNC(=O)C1CCCC1)c2nc(ncc2C(=O)N)Nc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13150985,Fc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13150986,Fc1cc(ccc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.582679464257192,?,0E-16,,,,26.1409,4.582679464257192,4.5826794642571915,0.13929035,1,4.5826794642571915,4.5826794642571915,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13150987,N(CCCNC(=O)C1CCCC1)c2nc(ncc2C(=O)N)Nc3cc(ccc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13150988,N(CCCNC(=O)C1CCCC1)c2nc(ncc2C(=O)N)Nc3ccc(cc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13150989,S(=O)(=O)(N1CCCC1)c2cc(ccc2)Nc3nc(c(cn3)C(=O)N)NCCCNC(=O)C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13150990,S(=O)(=O)(N(C)C)c1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13150991,FC(F)(F)Oc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13150992,FC(F)(F)Oc1cc(ccc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3CCCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13151063,Brc2cnc1[nH]c(nc1c2NC[C@H](O)CNC(=O)C3CCC3)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13151064,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13151065,N([C@H](C)c1c(cc(cc1)C)C)c2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13151093,Fc1ccc(cc1)[C@@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13151094,Clc1ccc(cc1)[C@@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13151114,Fc1c(nc(nc1)Nc2cc(cc(c2)CC)OC[C@@H](NC)CO)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13151115,Fc1c(nc(nc1)Nc2cc(cc(c2)C3CC3)OC[C@H](NC)CO)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13151567,[nH]1nc(cc1C)-n3c2ncc(cc2nc3)-c4c(cccc4)OC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13152921,n21ncc(c1nc(cc2NC3CC3)Nc4c(cc(c(c4)NC(=O)C)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13152923,Fc1c(cc(c(c1)C)NC(=O)C)Nc3nc2n(ncc2C#N)c(c3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13152935,n21ncc(c1nc(cc2NCCN3CCOCC3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13152939,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)cc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13153177,n21ncc(c1nc(cc2NC3CC3)Nc4c(cc(c(c4)NC(=O)C)C)N(CCN(C)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13153178,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)Cl)Cl)C(=O)NC)cc4,5.102076150602390,?,0E-16,,,,7.9054,5.102076150602390,5.1020761506023895,0.13929035,1,5.1020761506023895,5.1020761506023895,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13153182,Fc1c(nc(nc1)Nc2cc(cc(c2)C(O)(C)C)OC[C@@H](N)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13153185,N([C@H](C)c1c(cc(cc1)OC)C)c2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13153186,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)Cl)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13153205,N1(CCOCC1)C(=O)c2ccc(cc2)Nc3nc(c(cn3)C(=O)N)NCCCNC(=O)C4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13153217,Fc1c(nc(nc1)Nc2cc(cc(c2)OCCN(C)C)N3CCOCC3)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13153241,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=S)N3C[C@@H](CCC3)NC(=O)OC(C)(C)C,5.176530374700014,0.1439540489890942,0.203581768,,,,6.659929399025188,5.176530374700014,"5.074739490480565, 5.278321258919463",0.13929035,2,5.074739490480565,5.278321258919463,,,,,0.203537606,,,,29,,,,,,,,,,,,25.85779760594471,4.587408468176338,-10,1.304666673,UNMARKED,29
+AZ13153250,[nH]1c(nc2c1ccnc2)-c3c(cccc3N)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,9.6897,5.013689669,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13153252,Fc1nccc(c1)-c5cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCc4ccncc4)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13153253,Fc1nccc(c1)-c5cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCc4n(cnc4)C)cc5,4.618610524656249,?,0E-16,,,,24.0652,4.618610524656249,4.6186105246562486,0.13929035,1,4.6186105246562486,4.6186105246562486,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13153254,Fc1nccc(c1)-c5cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCc4ncn(c4)C)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13153255,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCCN(C)C)cc4,5.299330889371745,?,0E-15,,,,5.0196,5.299330889371745,5.299330889371745,0.13929035,1,5.299330889371745,5.299330889371745,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13153256,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCCOC)cc4,5.318794955339289,?,0E-15,,,,4.7996,5.318794955339289,5.318794955339289,0.13929035,1,5.318794955339289,5.318794955339289,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13153257,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)C(=O)NCCO)cc4,4.823984025179337,?,0E-15,,,,14.9974,4.823984025179337,4.823984025179337,0.13929035,1,4.823984025179337,4.823984025179337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13153258,[Si]1(CCN(CC1)CCNC(=O)c2cnc4c(c2N[C@H](C)c3c(cc(cc3)Cl)Cl)cc(cc4)-c5cc(ncc5)F)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13153260,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2CO)ccc(c3)-c4ccncc4)C,5.116696366475909,?,0E-15,,,,7.6437,5.116696366475909,5.116696366475909,0.13929035,1,5.116696366475909,5.116696366475909,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13153261,Fc1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)N4CCN(CC4)S(=O)(=O)C,4.552811503707562,0.042331313,0.059865517,,,,>28.00196421681879,<4.552811503707562,"<4.522878745280337, 4.582744262134786",0.13929035,2,<4.522878745280337,4.582744262134786,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13153262,Brc2cnc1[nH]c(nc1c2NC[C@H]3OCCN(C3)C(=O)C4CCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13153264,Fc1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)C4CCN(CC4)C,4.946538819216955,0.2762870727780978,0.5328990227957665,,,,11.30996291220608,4.946538819216955,"4.7222762112375465, 5.255175234033313, 4.862165012380005",0.13929035,3,4.7222762112375465,5.255175234033313,,,,,0.203537606,,,,29,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13153265,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2CO)ccc(c3)-c4c[nH]nc4)C,5.256051458966177,?,0E-15,,,,5.5456,5.256051458966177,5.256051458966177,0.13929035,1,5.256051458966177,5.256051458966177,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13153356,Brc2cnc1[nH]c(nc1c2NC[C@H](O)CNC(=O)C3CCCC3)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
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+AZ13153783,Fc1c(ncc(c1)F)[C@H](Nc3nc2cnccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13153807,n21ncc(c1nc(cc2NCCc3ncccc3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ13153949,Fc1cnc(nc1)[C@H](Nc3nc2nc(ccc2c(n3)Nc4ncn(c4)C)Cl)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13154261,S(=O)(=O)(N)CCNc2n1ncc(c1nc(c2)Nc3cc(c(cc3)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13154996,FC(F)(F)c1cc(c(cc1)-c2ccc(cc2)-c3[nH]nnn3)N4C[C@H](CC4)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13155013,Fc1c(ccc(c1)-c3cnc2n(cnc2c3)C4CCC(CC4)O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ13155397,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)OCCN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13155803,S(=O)(=O)(N)c1ccc(cc1)Nc2n[nH]c(n2)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13155806,Fc1cnc(nc1)[C@H](Nc3nc2cnccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13155822,Fc1cnc(nc1)[C@H](Nc3nc2cnccc2c(n3)Nc4ncn(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13155855,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4c(cc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13155856,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4c(cc(cc4)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13155858,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)c3c(cccc3)F)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13156184,FC[C@H](N)COc1cc(cc(c1)CC)Nc2nc(c(cn2)F)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
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+AZ13156203,n1(cnc(c1)Nc2nc(nc(n2)N[C@@H](C)c3ccc(cc3)C#N)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13156220,S3/C(=C\c1c(ccc(c1)C(=O)O)N2C[C@@H](CCC2)N)/C(=O)NC3=O,5.677449940221986,?,0E-15,,,,2.1016,5.677449940221986,5.677449940221986,0.13929035,1,5.677449940221986,5.677449940221986,,,,,0.203537606,,,,24,0.1387,6.857923538926715,,,,,,,,,,14.466,4.839651539238902,-10,1.304666673,UNMARKED,24
+AZ13156221,S3/C(=C\c1c(ccc(c1)C(=O)O)N2C[C@H](CC2)N)/C(=O)NC3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,1.1598,5.935616895587804,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13156224,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3cnc(cc3C)OC)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13156225,N([C@H](C)c1cnc(cc1C)OC)c2c3c(ncc2C(=O)N)ccc(c3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13156226,Clc1nc(ccc1[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C#N)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13156227,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3c(cc(cc3)C)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13156229,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)c3c(nccc3)F)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13156231,Fc1c(c(ccc1)F)C(=O)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13156306,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CC3)N,7.252346386942559,0.2169657523212263,0.56367732,,,,0.055931132,7.252346386942559,"7.311580177997289, 7.575118363368933, 7.261219441515631, 7.011441043121384, 7.102372908709558",0.13929035,5,7.011441043121384,7.575118363368933,,,,,0.203537606,,,,21,0.008581246,8.066449631836823,,,,,,,,,,2.942338045012392,5.531307432679312,-10,1.304666673,UNMARKED,21
+AZ13156385,Clc1c(ccc(c1)Cl)[C@H](Nc2c4c(ncc2C(=O)NCC3CC3)ccc(c4)-c5ccncc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13156386,Clc1c(ccc(c1)Cl)[C@H](Nc2c4c(ncc2C(=O)NC3CC3)ccc(c4)-c5ccncc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13156387,FC(F)(F)CNC(=O)c1cnc3c(c1N[C@H](C)c2c(cc(cc2)Cl)Cl)cc(cc3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13156417,n1(ncc(c1)-c2c(c(ccc2)N)-c3[nH]c4c(n3)ccnc4)CCN5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13156428,n21ncc(c1nc(cc2NCCN3CCCC3=O)-n4c5c(cc4)ccc(c5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13156429,n21ncc(c1nc(cc2NCCc3ncccc3)-n4c5c(cc4)ccc(c5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13156434,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)c3c(cncc3)F)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13156435,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)c3ncccc3F)-c4sc(nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13156445,Fc1cnc(nc1)[C@H](Nc2nc4c(c(n2)Nc3ncn(c3)C)ccc(c4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13156640,Ic1c(nc(nc1)Nc2cc(ccc2)NC(=O)N3CCCC3)NCCCNC(=O)c4sccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13156660,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4c(c(ccc4)NC(=O)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13156666,[N+](=O)([O-])c1c(cccc1)C(=O)Nc2cncc(c2NCc3ccc(cc3)OC)Br,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13157577,n21ncc(c1nc(cc2NC3CC3)Nc4c(c(ccc4)NC(=O)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13157581,Brc1n[nH]c2c1C(=O)N(C(=N2)[C@H](N(CCN(C)C)C(=O)c3ccc(cc3)Br)CC)Cc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13157775,Fc1nccc(c1)-c2ncc(c(c2)C)[C@H](Nc3c4c(ncc3C(=O)NC)ccc(c4)-c5cc(ncc5)F)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13157781,s1c3c(cc1-c2cc(cc(c2)C)C)C(=O)N(C=N3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13157784,Clc1c(cccc1-c2sc3c(c2)C(=O)N(C=N3)C4CCC(CC4)O)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13157788,Clc1c(cc(cc1)Cl)-c2sc3c(c2)C(=O)N(C=N3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13157805,Clc1c(ccc(c1)C)-c2sc3c(c2)C(=O)N(C=N3)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13157855,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3c(nc(cc3)Cl)Cl)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13157890,N1(CCN(CC1)C)CCCOc4c(cc2c(ncc(c2Nc3c(cccc3)N)C#N)c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13157921,n21ncc(c1nc(cc2NC3CC3)Nc4cnc(c(c4)NC(=O)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13157922,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cnc(c(c4)NC(=O)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13157961,n21ncc(c1nc(cc2Nc3nn(cc3)CC(=O)OCC)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13157982,N1C=C(C(=O)C=C1)NC(=O)c2c(cccc2N)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13157983,[nH]1c(nc2c1ccnc2)-c3c(cccc3N)N(CCN(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,9.8025,5.008663149027756,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13158168,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cncc(c3)C(=O)O)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13158178,Fc1c(nc(nc1)Nc2cc(cc(c2)-c3c[nH]nc3)OCCN(C)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13158262,[N+](=O)([O-])c1c(cccc1)-c2n(c3c(n2)cncc3Br)Cc4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13158295,N([C@H](C)c1cnc(cc1C)OC)c2c3c(ncc2C(=O)NC)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13158341,Fc1nccc(c1)-c4cc2c(ncc(c2N[C@H](C)c3cnc(cc3C)Cl)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13159560,[nH]1ncc(c1)-c2nc(c(nc2)Nc3cc(c(c(c3)OC)OC)OC)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13159561,FC(F)(F)c1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13159562,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)OC)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13159563,[nH]1ncc(c1)-c2nc(c(nc2)Nc3cc(ccc3)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13159564,Fc1ccc(cc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13159565,[nH]1ncc(c1)-c2nc(c(nc2)Nc3cc(ccc3)OC)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13159567,Brc1cncc(c1NCc2ccc(cc2)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13160279,n2(c1ncc(cc1nc2)-c3cc(ccc3)OC)C4CCC(CC4)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13160289,Fc1cc(cc(c1)-c3cnc2n(cnc2c3)C4CCC(CC4)O)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13162520,S(=O)(=O)(Oc1cc(ccc1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13162545,Clc1c(ccc(c1)Cl)C(Nc2c3c(ncc2C(=O)NC(CO)C)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13162546,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NCC(=O)N)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13162547,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NOC)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13162556,N(CCCCN)c1c(cncc1)NC(=O)c2c(cccc2)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13162571,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@@H](N(CC4)C)CO)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13162573,n1(c(nc2c1ccnc2)-c3c(cccc3)N)CCCCN,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,21.4286,4.669006201899652,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13162575,n21ncc(c1nc(cc2NC3COC3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13162584,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@H](N(CC4)CCO)CO)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13162756,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)OCCOC)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13162757,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)OCCOC)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13162813,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)N(C)c3cc(ccc3)CO)N4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13163106,n21ncc(c1nc(cc2Nc3nn(cc3)CCO)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.700649602822285,0.2514059577305183,0.355541715,,,,>19.92280100789043,<4.700649602822285,"<4.522878745280337, 4.878420460364233",0.13929035,2,<4.522878745280337,4.878420460364233,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13163287,Fc1c(ccc(c1)F)Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCP(=O)(CC4)C)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13163320,Fc1c(ncc(c1)F)[C@H](Nc3nc2nc(ccc2c(n3)Nc4ncn(c4)C)N5CCOCC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ13196840,Brc2cnc1nc([nH]c1c2Cl)-c3ccncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,9.3296,5.030136975923031,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13196852,[nH]1c(nc2c1ccnc2)-c3c(cccc3OCCNC(C)(C)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,27.235,4.564872620390849,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13196860,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4C[C@H](CCC4)C)C(=O)N)C,4.957664201318083,0.1614107036908436,0.228269206,,,,11.02391354646797,4.957664201318083,"4.843529598182195, 5.071798804453971",0.13929035,2,4.843529598182195,5.071798804453971,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13196889,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCCC4,6.534022631714177,?,0E-15,,,,0.2924,6.534022631714177,6.534022631714177,0.13929035,1,6.534022631714177,6.534022631714177,,,,,0.203537606,,,,30,0.0254,7.595166283380062,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13197955,n21ncc(c1cccc2)-c3nc(ncc3)Nc4c(cc(cc4)C5CCNCC5)OC,5.833954912148775,?,0E-15,,,,1.4657,5.833954912148775,5.833954912148775,0.13929035,1,5.833954912148775,5.833954912148775,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13198754,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)CCN4CCOCC4)Nc5cc(c(cc5)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13198756,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cnc(c(c3)C(=O)O)NCCN4CCOCC4)Nc5cc(c(cc5)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13198757,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cnc(c(c3)C(=O)NS(=O)(=O)C)OC)Nc4cc(c(cc4)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13198773,[nH]1nccc1-c2ccc(cc2)-c3cc(c(cc3)N)-c4[nH]c5c(n4)ccnc5,6.190103753397561,?,0E-15,,,,0.6455,6.190103753397561,6.190103753397561,0.13929035,1,6.190103753397561,6.190103753397561,,,,,0.203537606,,,,27,0.0426,7.370590400897281,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13198774,[nH]1c(nc2c1cncc2)-c3c(ccc(c3)-c4cc(ccc4)N5CCOCC5)N,6.028956208163971,?,0E-15,,,,0.9355,6.028956208163971,6.028956208163971,0.13929035,1,6.028956208163971,6.028956208163971,,,,,0.203537606,,,,28,0.077,7.113509274827518,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13198779,[nH]1c(nc2c1cncc2)-c3c(ccc(c3)-c5cc4c([nH]cc4)cc5)N,6.044312249686494,?,0E-15,,,,0.903,6.044312249686494,6.044312249686494,0.13929035,1,6.044312249686494,6.044312249686494,,,,,0.203537606,,,,25,0.0759,7.119758224,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13198780,[nH]1c(nc2c1cncc2)-c3c(ccc(c3)-c5cc4[nH]ccc4cc5)N,6.152427340857888,?,0E-15,,,,0.704,6.152427340857888,6.152427340857888,0.13929035,1,6.152427340857888,6.152427340857888,,,,,0.203537606,,,,25,0.0399,7.399027104313252,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13198781,[nH]1c(nc2c1cncc2)-c3c(ccc(c3)-c4cnccc4C)N,6.423889105879160,?,0E-16,,,,0.3768,6.423889105879160,6.4238891058791605,0.13929035,1,6.4238891058791605,6.4238891058791605,,,,,0.203537606,,,,23,0.0702,7.153662887870195,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
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+AZ13198791,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCC(=O)N)ccc(c3)C4=CNC(=O)C=C4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13198802,FCCn2c1nc(nc(c1cc2)Nc3ncn(c3)C)N[C@@H](C)c4ncc(cn4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13198804,FCCn2c1nc(nc(c1cc2)Nc3ncn(c3)C)N[C@H](C)c4ncc(cn4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13198828,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCCNC(=O)C)ccc(c3)-c4ccncc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13201078,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C(C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13201165,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)C(=O)NCCN5CCCC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13201167,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)C(=O)N5CCN(CC5)CCO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13203567,N(CCCNC(=O)C1(CC1)CN)c2nc(ncc2C(=O)N)Nc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13204737,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)C(=O)N(CCN(CC)CC)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13204809,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)C(=O)N5CCN(CC5)CC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13206327,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)O[C@@H](CN5CCOCC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13206358,Fc1ccc(cc1)-c3nn2c(ncc(c2NC)C(=O)OCC)c3,4.560417855902624,?,0E-16,,,,27.5158,4.560417855902624,4.5604178559026245,0.13929035,1,4.5604178559026245,4.5604178559026245,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13206359,n21nc(cc1ncc(c2NCCCNC(=O)C3CCC3)C(=O)OCC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13206360,n21nc(cc1ncc(c2NCCCNC(=O)C(C)(C)C)C(=O)OCC)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13206361,n21nc(cc1ncc(c2NCCCNC(=O)C3CCC3)C(=O)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13206363,n21nc(cc1ncc(c2NCCCNC(=O)C(C)(C)C)C(=O)N)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13206427,n21nc(cc1ncc(c2NCCCN)C(=O)OCC)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13206467,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCc3n(cnc3)C)ccc(c4)-c5ccncc5)C)C,4.983551681740963,?,0E-15,,,,10.386,4.983551681740963,4.983551681740963,0.13929035,1,4.983551681740963,4.983551681740963,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13206501,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCCN(C)C(=O)OC(C)(C)C)ccc(c3)-c4ccncc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13206540,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCCNC(=O)OC(C)(C)C)ccc(c3)-c4ccncc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13206560,Fc1c(nc(nc1)Nc2nc(cc(c2)C(C)C)OC[C@@H](N)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13206561,Clc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)NCCCNC(=O)C3(CC3)CN,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13206587,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCCNC)ccc(c3)-c4ccncc4)C)C,5.733462569765694,?,0E-15,,,,1.8473,5.733462569765694,5.733462569765694,0.13929035,1,5.733462569765694,5.733462569765694,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13206697,N(c1c(cccc1C(=O)N)C)C(=O)c2ccccc2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13206701,Fc1c(c(ccc1)NC(=O)c2ccccc2)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13206738,N(CCCNC(=O)C1(CC1)CN)c2nc(ncc2C(=O)N)Nc3cc(ccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13206749,Brc2c1n(c(nc1cnc2)-c3c(cccc3)NC(=O)OC(C)(C)C)Cc4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13206793,FC(F)(F)c1c(ncc(c1)-c3n2nc(ccc2nc3C)-c4cc(c(cc4)OCCNC(=O)C(C)C)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13206859,S2/C(=C\c1ccc(cc1)CCC)/C(=O)NC2=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,2.3845,5.622602673230114,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13206864,N(c1cnccc1C)C(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13206866,Brc1ccc(cc1)/C=C/2\SC(=O)NC2=O,5.644797595341947,?,0E-15,,,,2.2657,5.644797595341947,5.644797595341947,0.13929035,1,5.644797595341947,5.644797595341947,,,,,0.203537606,,,,15,0.1799,6.744968836654449,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ13206879,N1C=C(C=CC1=O)c5cc2c(ncc(c2N[C@H](C)c3cnc(cc3C)C4CC4)C(=O)NC)cc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13206913,[n+]2(cc1nc([nH]c1cc2)-c3c(cccc3O)N)CCN4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13208076,Fc1c(nc(nc1)Nc2nc(cc(c2)C(C)C)OCCN(C)C)-c4n3ncccc3nc4,4.796175981284039,?,0E-15,,,,15.9891,4.796175981284039,4.796175981284039,0.13929035,1,4.796175981284039,4.796175981284039,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13208137,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCCN)ccc(c3)-c4ccncc4)C)C,6.285921835018144,?,0E-15,,,,0.5177,6.285921835018144,6.285921835018144,0.13929035,1,6.285921835018144,6.285921835018144,,,,,0.203537606,,,,33,,,,,,,,,,,,10.7522,4.968502665971002,-10,1.304666673,UNMARKED,33
+AZ13208138,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)CC(=O)N)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13208141,n21nc(cc(c1ncc2C#N)NC3CC3)Nc4cc(c(cc4)C)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13208157,Brc1cc(ccc1)/C=C/2\SC(=O)NC2=O,4.642749515255208,?,0E-15,,,,22.7641,4.642749515255208,4.642749515255208,0.13929035,1,4.642749515255208,4.642749515255208,,,,,0.203537606,,,,15,0.2818,6.550059011226662,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ13208258,N(CCNC(=O)OC(C)(C)C)c1c(cncc1)NC(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13208271,n21nc(cc1ncc(c2NCCCNC(=O)COC)C(=O)N)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208272,n21nc(cc1ncc(c2NCCCNC(=O)COC)C(=O)OCC)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13208273,n21nc(cc1ncc(c2NCCCNC(=O)C3CC3)C(=O)OCC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13208274,n21nc(cc1ncc(c2NCCCNC(=O)C3CCCC3)C(=O)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13208275,n21nc(cc1ncc(c2NCCCNC(=O)C3CCCC3)C(=O)OCC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13208277,n21nc(cc1ncc(c2NCCCNC(=O)C3CC3)C(=O)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208279,N(CCN)c1c(cncc1)NC(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,16.5669,4.780758749205718,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13208293,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCNCC4)C(=O)N)C,4.575081845831281,0.073826333,0.104406201,,,,>26.60223674806312,<4.575081845831281,"<4.522878745280337, 4.627284946382225",0.13929035,2,<4.522878745280337,4.627284946382225,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208294,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCN(CC4)CCO)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13208295,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCN(CC4)CCOC)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13208296,[nH]1nc(c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)CCOC)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13208401,FC(F)(F)c1cnc(cc1Nc2c(cccc2)C(=O)NOC)Nc3cn(nc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208467,FC(F)(F)c1cnc(cc1Nc2c(ccc(c2)C)C(=O)NC)Nc3cn(nc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208470,N1(C[C@H](CC1)N)c2c(c(ccc2)N)C(=O)Nc3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13208508,Fc4c1n(c(cn1)-c2nc(ncc2Cl)Nc3c(ccc(c3)NC(=O)CN(C)C)OC)ccc4,4.549349124172834,?,0E-15,,,,28.2261,4.549349124172834,4.549349124172834,0.13929035,1,4.549349124172834,4.549349124172834,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13208510,Fc1ccc(cc1)[C@H](Nc2nc(nc(n2)Nc3ncn(c3)C)Cl)C4CCCC4,5.023462035565526,?,0E-15,,,,9.4741,5.023462035565526,5.023462035565526,0.13929035,1,5.023462035565526,5.023462035565526,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13208512,Fc1ccc(cc1)[C@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C5CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13208659,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-n4nncc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208660,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-n4nccn4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13208712,S(=O)(=O)(Oc1ccc(cc1)Nc3n2ncc(c2nc(c3)Nc4cc(c(cc4)C)NC(=O)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13208724,n21ncc(c1nc(cc2Nc3[nH]nnn3)Nc4cc(c(cc4)C)NC(=O)C)C#N,5.345236450058106,?,0E-15,,,,4.5161,5.345236450058106,5.345236450058106,0.13929035,1,5.345236450058106,5.345236450058106,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13208732,Fc1cnc(nc1)[C@H](Nc3nc2[nH]c(cc2c(n3)Nc4ncn(c4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13208760,Fc1c(ncc(c1)F)[C@H](Nc3nc2ncc(cc2c(n3)Nc4ncn(c4)C)F)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13208762,Fc1c(ncc(c1)F)[C@H](Nc3nc2ncc(cc2c(n3)Nc4ncn(c4)C)F)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13208778,Clc1c(nc(nc1)Nc2n(nc(c2)OC)C)-c3c4n(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13208781,Clc1c(nc(nc1)Nc2n(nc(c2)C)C)-c3c4n(nc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13209192,N3(c1c(ccc(c1)-c2ccncc2)OCC3=O)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13210174,FC(F)(F)c1cnc(cc1Nc2c(c(ccc2)OC)C(=O)NC)Nc3n(nc(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13210191,n2(c1cnccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)C)OC)C,4.638164462685286,0.085589862,0.121042344,,,,23.00570450953415,4.638164462685286,"4.577643290799264, 4.698685634571307",0.13929035,2,4.577643290799264,4.698685634571307,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13210360,[Si](OCc1c(cncc1)NC(=O)c2ncccc2N)(C(C)(C)C)(c3ccccc3)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13210451,n21nc(cc1ncc(c2NCCCNC(=O)C3CCC3)C(=O)NC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13210453,[nH]1ncc(c1)-c2nc(c(nc2OCCN(C)C)Nc3ccccc3)C(=O)N,5.509263083952594,0.4966776642420765,0.702408289,,,,3.095543533856373,5.509263083952594,"5.158058939503126, 5.860467228402061",0.13929035,2,5.158058939503126,5.860467228402061,,,,,0.203537606,,,,27,,,,,,,,,,,,18.36694866655864,4.735962987806710,-10,1.304666673,UNMARKED,27
+AZ13210454,Fc1ccc(cc1)-c4nn2c(ncc(c2NCCCNC(=O)C3CCC3)C(=O)NC)c4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13210455,n21nc(cc1ncc(c2NCCCNC(=O)C3CCC3)C(=O)O)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13210458,S(=O)(=O)(N(CCN(C)C)C)c1ccc(cc1)-c2cc(c(cc2)N)-c3[nH]c4c(n3)nccc4,6.037583306554248,?,0E-15,,,,0.9171,6.037583306554248,6.037583306554248,0.13929035,1,6.037583306554248,6.037583306554248,,,,,0.203537606,,,,32,0.082,7.086186147616283,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13210459,Fc1ccc(cc1)-c4nn2c(ncc(c2NCCCNC(=O)C3CCC3)C(=O)O)c4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13210511,S(=O)(=O)(Oc1cc(ccc1)Nc3n2ncc(c2nc(c3)Nc4cc(c(cc4)C)NC(=O)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13210512,N(c1cnccc1CO)C(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,3.2648,5.486143418234786,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13210571,Clc1c(nc(nc1)Nc2c(ccc(c2)NC(=O)CN(C)C)OC)-c3c4n(nc3)cccc4,5.060321036252652,?,0E-15,,,,8.7032,5.060321036252652,5.060321036252652,0.13929035,1,5.060321036252652,5.060321036252652,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13210746,Clc1c(nc(nc1)NC2CCCC2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13210791,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)OCC5(COC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13210841,N1(CCN(CC1)C)Cc2c(cncc2)NC(=O)c3ncccc3N,4.75168336,?,0E-14,,,,17.714,4.75168336,4.75168336,0.13929035,1,4.75168336,4.75168336,,,,,0.203537606,,,,24,1.246,5.904481957676850,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13211074,Fc1ccc(cc1)[C@@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)c5n(ccn5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13211111,Fc1ccc(cc1)[C@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)CNC(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13211163,Fc1ccc(cc1)[C@@H](Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)CNC(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13211187,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CO,6.202455485638274,?,0E-15,,,,0.6274,6.202455485638274,6.202455485638274,0.13929035,1,6.202455485638274,6.202455485638274,,,,,0.203537606,,,,26,0.0447,7.349692476868063,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13211354,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cnc(c(c3)C(=O)O)OC)Nc4cc(cc(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13211383,N1(C[C@H](CC1)N)Cc2c(cncc2)NC(=O)c3ncccc3N,6.065804650652115,?,0E-15,,,,0.8594,6.065804650652115,6.065804650652115,0.13929035,1,6.065804650652115,6.065804650652115,,,,,0.203537606,,,,23,0.0865,7.062983892535186,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13211421,n1(c(nc2c1ccnc2)-c3ncccc3N)CCN,4.532390414710261,?,0E-15,,,,29.3501,4.532390414710261,4.532390414710261,0.13929035,1,4.532390414710261,4.532390414710261,,,,,0.203537606,,,,19,2.4995,5.602146858911391,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13211431,N1(C[C@@H](CCC1)N)c2c(c(ccc2)N)C(=O)Nc3cnccc3,5.027463929127744,?,0E-15,,,,9.3872,5.027463929127744,5.027463929127744,0.13929035,1,5.027463929127744,5.027463929127744,,,,,0.203537606,,,,23,0.8582,6.066411489803347,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13211474,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@H](O)C)OC)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13211488,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)[C@@H](O)C)OC)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13211553,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)C4=CN(C(=O)C=C4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13211598,Fc1c(nc(nc1)Nc2nc(cc(c2)C(C)C)OC[C@H](N)C)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13211602,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)N3C[C@@H](CC3)NC(=O)C=C)ccc(c4)-c5ccncc5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13211603,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCC(=O)N3C[C@@H](CC3)NC(=O)C=C)ccc(c4)C5=CNC(=O)C=C5)C)C,4.662059787,?,0E-14,,,,21.7741,4.662059787,4.662059787,0.13929035,1,4.662059787,4.662059787,,,,,0.203537606,,,,44,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,44
+AZ13211604,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCC(=O)NCC3CC3)ccc(c4)C5=CNC(=O)C=C5)C)C,4.556083324228328,?,0E-15,,,,27.7918,4.556083324228328,4.556083324228328,0.13929035,1,4.556083324228328,4.556083324228328,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13211605,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCc3ncn(c3)C)ccc(c4)C5=CNC(=O)C=C5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13211606,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCc3[nH]ccn3)ccc(c4)C5=CNC(=O)C=C5)C)C,4.800488907795082,?,0E-15,,,,15.8311,4.800488907795082,4.800488907795082,0.13929035,1,4.800488907795082,4.800488907795082,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13211607,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCC(=O)N3C[C@@H](CC3)NC(=O)C=C)ccc(c4)-c5ccncc5)C)C,5.091327364,?,0E-14,,,,8.1035,5.091327364,5.091327364,0.13929035,1,5.091327364,5.091327364,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13211729,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)[C@H]4CN(CC4)C)C(=O)N,5.104049859051410,0.075444251,0.106694282,,,,7.869554383190957,5.104049859051410,"5.05070271780531, 5.157397000297511",0.13929035,2,5.050702718,5.157397000297511,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13211783,n21ncc(c1nc(cc2Nc3n[nH]c(n3)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13211785,Fc1c(cc(c(c1)C)NC(=O)C)Nc3nc2n(ncc2C#N)c(c3)NC4COC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13211786,Clc1c(cc(cc1)Nc3nc2n(ncc2C#N)c(c3)NC4COC4)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13211789,[nH]1nnc(c1)-c2nc(c(nc2)Nc3ccc(cc3)C4CCN(CC4)C)C(=O)N,5.487447378962571,0.040237453,0.056904351,,,,3.255012202742103,5.487447378962571,"5.515899554706061, 5.458995203219081",0.13929035,2,5.458995203219081,5.515899554706061,,,,,0.203537606,,,,28,,,,,,,,,,,,>14.39687466084219,<4.841731776298222,-10,1.304666673,UNMARKED,28
+AZ13212187,n21ncc(c1nc(cc2Nc3cn(nc3)CCO)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.663222166903454,?,0E-15,,,,21.7159,4.663222166903454,4.663222166903454,0.13929035,1,4.663222166903454,4.663222166903454,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13212226,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)CCN5CCOCC5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13212237,N(Cc1c(cccc1)C(=O)Nc2cnccc2)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13212238,N(CCOC)Cc1c(cncc1)NC(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,3.9216,5.406536706091997,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13212239,N1(CCC(CC1)CN)Cc2c(cncc2)NC(=O)c3ncccc3N,5.900837507071405,?,0E-15,,,,1.2565,5.900837507071405,5.900837507071405,0.13929035,1,5.900837507071405,5.900837507071405,,,,,0.203537606,,,,25,0.1073,6.969400278034048,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13212365,n1(nnc(n1)Nc3n2ncc(c2nc(c3)Nc4cc(c(cc4)C)NC(=O)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13212417,n21nc(cc1ncc(c2NCCCNC(=O)c3nccnc3)C(=O)OCC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13212418,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCC3)-c4nc(sc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13212419,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CC3)-c4nc(sc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13212420,Brc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCCC3)-c4nc(sc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13212421,n21ncc(c1nc(cc2Nc3nnn(c3)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13212424,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3cc(c(cc3)O)-c4[nH]c5c(n4)cncc5,4.646759094061481,?,0E-15,,,,22.5549,4.646759094061481,4.646759094061481,0.13929035,1,4.646759094061481,4.646759094061481,,,,,0.203537606,,,,30,3.2275,5.491133749061542,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13212427,n1(cnc(c1)Nc2nc(nc3[nH]ccc32)N[C@H](C)c4ncc(cn4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13213975,N1(CCN(CC1)C)CCCOc4c(cc2c(ncnc2Nc3c(cccc3)NC(=O)CC)c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13213986,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cnc(c(c3)C(=O)O)OC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13214014,n1(cnc2c1ccnc2N)[C@H]3[C@@H]([C@@H](C(=C3)CO)O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13214259,n21ncc(c1nc(cc2Nc3cn(nc3)CCN(C)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.800628838608509,?,0E-15,,,,15.826,4.800628838608509,4.800628838608509,0.13929035,1,4.800628838608509,4.800628838608509,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13214260,FC(F)(F)c1c(cccc1)C(=O)Nc2c(nccc2)-c3ncccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13214264,Fc1c(cc(c(c1)C)NC(=O)C)Nc3nn2c(ncc2C#N)c(c3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13215384,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)OCCN5CCCC5=O)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13215415,N1(CCCC1)Cc2c(cncc2)NC(=O)c3ncccc3N,5.408056558,?,0E-14,,,,3.9079,5.408056558,5.408056558,0.13929035,1,5.408056558,5.408056558,,,,,0.203537606,,,,22,0.278,6.555955204081924,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13215416,N(CCN)(Cc1c(cncc1)NC(=O)c2ncccc2N)C,5.773735288104306,?,0E-15,,,,1.6837,5.773735288104306,5.773735288104306,0.13929035,1,5.773735288104306,5.773735288104306,,,,,0.203537606,,,,22,0.1993,6.700492701299512,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13215418,N1(CCOCC1)Cc2c(cncc2)NC(=O)c3ncccc3N,5.792527210518986,?,0E-15,,,,1.6124,5.792527210518986,5.792527210518986,0.13929035,1,5.792527210518986,5.792527210518986,,,,,0.203537606,,,,23,0.1304,6.884722408604099,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13215419,N1CCC(CC1)NCc2c(cncc2)NC(=O)c3ncccc3N,5.501772176848216,?,0E-15,,,,3.1494,5.501772176848216,5.501772176848216,0.13929035,1,5.501772176848216,5.501772176848216,,,,,0.203537606,,,,24,0.241,6.617982957425132,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13215420,N1(CCNCCC1)Cc2c(cncc2)NC(=O)c3ncccc3N,5.782516055786093,?,0E-15,,,,1.65,5.782516055786093,5.782516055786093,0.13929035,1,5.782516055786093,5.782516055786093,,,,,0.203537606,,,,24,0.1175,6.929962133392244,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13215421,N1(CCCCC1)Cc2c(cncc2)NC(=O)c3ncccc3N,5.781070814911913,?,0E-15,,,,1.6555,5.781070814911913,5.781070814911913,0.13929035,1,5.781070814911913,5.781070814911913,,,,,0.203537606,,,,23,0.122,6.913640169325252,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13215422,N1(CCC(CC1)N)Cc2c(cncc2)NC(=O)c3ncccc3N,5.718830226590264,?,0E-15,,,,1.9106,5.718830226590264,5.718830226590264,0.13929035,1,5.718830226590264,5.718830226590264,,,,,0.203537606,,,,24,0.1842,6.734710374,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13215424,N(CCCO)Cc1c(cncc1)NC(=O)c2ncccc2N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,3.9024,5.408668217030344,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13215425,N1(C[C@@H](CC1)CN)Cc2c(cncc2)NC(=O)c3ncccc3N,6.160899217292846,?,0E-16,,,,0.6904,6.160899217292846,6.1608992172928465,0.13929035,1,6.1608992172928465,6.1608992172928465,,,,,0.203537606,,,,24,0.0499,7.301899454,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13215426,N1(CCC(CC1)N(C)C)Cc2c(cncc2)NC(=O)c3ncccc3N,5.692932049338702,?,0E-15,,,,2.028,5.692932049338702,5.692932049338702,0.13929035,1,5.692932049338702,5.692932049338702,,,,,0.203537606,,,,26,0.1899,6.721475035262983,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13215427,N1([C@@H](CCC1)CN)Cc2c(cncc2)NC(=O)c3ncccc3N,6.698970004336019,?,0E-15,,,,0.2,6.698970004336019,6.698970004336019,0.13929035,1,6.698970004336019,6.698970004336019,,,,,0.203537606,,,,24,0.0211,7.675717544702307,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13215428,N(C1CCOCC1)Cc2c(cncc2)NC(=O)c3ncccc3N,5.060810337193394,?,0E-15,,,,8.6934,5.060810337193394,5.060810337193394,0.13929035,1,5.060810337193394,5.060810337193394,,,,,0.203537606,,,,24,0.4102,6.387004343967653,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13217001,[nH]1ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)C#N)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13217002,Fc1cc(ccc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13217003,Fc1c(cc(cc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13217004,[nH]1ncc(c1)-c2nc(c(nc2)Nc3cc(ccc3)C#N)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13217005,Fc1c(cccc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13217006,FC(F)(F)Oc1cc(ccc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13217007,Fc1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13217008,FC(F)(F)c1cc(ccc1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13217015,N1(CCN(CC1)C)CCCOc4c(cc2c(ncnc2Nc3c(cccc3)NC(=O)C=C)c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13217023,[nH]1nc(cc1C(=O)O)Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13217026,[nH]1nc(cc1C(=O)N2CCN(CC2)C(=O)C)Nc3nc(nc(n3)Nc4ncn(c4)C)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13217027,[Si](CCOCn2c1ncnc(c1cc2)-c3c[nH]nc3)(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13218020,FC(F)(F)c1c(ccc(c1)C(=O)Nc2cc(c(cc2)Cl)C(=O)Nc3cnccc3)NC(=O)C=C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13218494,n21ncc(c1nc(cc2NC3CC3)NC4=CC(=O)N(C=C4)C)C#N,5.071599026376290,?,0E-16,,,,8.4801,5.071599026376290,5.0715990263762905,0.13929035,1,5.0715990263762905,5.0715990263762905,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13218495,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)-c5[nH]nnn5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13218499,N1(CCOCC1)Cc2c(cccc2)C(=O)Nc3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13218789,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@H](CC5)N(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13218797,Fc1c(c(c(cc1Nc3nc2n(ncc2C#N)c(c3)NC4CC4)NC(=O)C)C)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13218805,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@@H](CC5)N(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13219641,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3[nH]ncc32,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13219669,[nH]1nc(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCOCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13219711,[Si](CCOCn2c1ncnc(c1cc2)-c3cn(nc3)[C@H](C4CCCC4)CC(=O)N)(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13219713,[Si](CCOCn2c1ncnc(c1cc2)-c3cn(nc3)[C@H](C4CCCC4)CC(=O)OC)(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13219721,[N+](=O)([O-])c1c(ncc(c1N)C(=O)OCC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13219723,[N+](=O)([O-])c1c(ncc(c1Nc2cc(ccc2)S(=O)(=O)NC(C)(C)C)C(=O)OCC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13219728,n21ncc(c1nc(cc2NC3CC3)Nc4ccc(cc4)OCCN(C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13219788,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4cc(ccc4)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13219794,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4ccc(cc4)C(=O)NCCN(CC)CC)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13220010,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4ccc(cc4)C(=O)N5CCN(CCC5)CC)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13220062,Fc6c1n(c(cn1)-c2nc(ncc2Cl)Nc3c(ccc(c3)N4CC5OC(C4)CN(C5)C(=O)C)OC)ccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13220063,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@@H](N(CC4)C)CO)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13220065,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OC)N4C[C@H](N(CC4)C)CO)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13220166,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3[nH]cnc32,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13220243,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CC4OC(C3)CN(C4)C(=O)C)OC)-c5c6n(nc5)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13220365,n21ncc(c1nc(cc2Nc3cn(nc3)CCN4CCCC4=O)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.585008278,?,0E-14,,,,26.0011,4.585008278,4.585008278,0.13929035,1,4.585008278,4.585008278,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13220382,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc5cc4c([nH]cc4)cc5)C)C,4.987382086126095,?,0E-15,,,,10.2948,4.987382086126095,4.987382086126095,0.13929035,1,4.987382086126095,4.987382086126095,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13220383,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2OC)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13220438,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCNCC3)OC)-c4c5n(nc4)cccc5,5.948924692324251,?,0E-15,,,,1.1248,5.948924692324251,5.948924692324251,0.13929035,1,5.948924692324251,5.948924692324251,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13220489,Fc6c1n(c(cn1)-c2nc(ncc2Cl)Nc3c(ccc(c3)N4CC5OC(C4)CNC5)OC)ccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13220490,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CC4OC(C3)CNC4)OC)-c5c6n(nc5)cccc6,4.541464883210188,?,0E-15,,,,28.7432,4.541464883210188,4.541464883210188,0.13929035,1,4.541464883210188,4.541464883210188,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13220742,Fc1c(ccc(c1)C)Nc2c(nnc3c2cc(c(c3)OCCOC)N4CCOCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13220773,S(=O)(=O)(C)c1ccc(cc1)-c2nc(ccn2)-c3c[nH]c4cnccc43,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13220969,Clc1c(cccc1)[C@@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13220978,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)S(=O)(=O)NC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13221001,Clc1c(cccc1)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13221002,Clc1c(cccc1)[C@H](Nc2c3c(ncc2C(=O)O)cc(c(c3)N4CCOCC4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13221045,Clc1c(nc(nc1)Nc2cn(nc2CC)C3CCN(CC3)C(=O)C)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13221375,n21ncc(c1nc(cc2Nc3cnc(cc3)N4CCOCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13221424,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nn(c(c4)C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13221427,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)NC4=NN(C(=O)C=C4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13222328,Brc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NC(=O)OC(C)(C)C,4.977927934591910,0.4298302751976182,0.6078718047030315,,,,10.52136447424953,4.977927934591910,"4.6739920322403945, 5.281863836943426",0.13929035,2,4.6739920322403945,5.281863836943426,,,,,0.203537606,,,,29,,,,,,,,,,,,>28.87531818006513,<4.539473221538406,-10,1.304666673,UNMARKED,29
+AZ13222329,Clc1c(cc(cc1)NC(=O)c2ccc(cc2)NC(=O)CC)C(=O)Nc3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13222331,Clc1c(cc(cc1)NC(=O)c2ccc(cc2)NC(=O)C=C)C(=O)Nc3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13222332,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13222349,n21nc(cc(c1ncc2C#N)NC3CC3)Nc4cc(c(cc4)N(CCN(C)C)C)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13222356,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cnccc4)OCC,4.55412192,?,0E-14,,,,27.9176,4.55412192,4.55412192,0.13929035,1,4.55412192,4.55412192,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222357,Clc1c(cccc1)CNc2c3c(ncc2C(=O)O)cc(c(c3)-c4cnccc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222358,Fc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222359,Fc1c(cccc1)CNc2c3c(ncc2C(=O)O)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222361,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccc(cc4)O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222362,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cnc(cc4)OC)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13222363,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222364,Brc2c(cc1ncc(c(c1c2)NCc3c(cccc3)Cl)C(=O)N)OCC,4.587520972346981,?,0E-15,,,,25.8511,4.587520972346981,4.587520972346981,0.13929035,1,4.587520972346981,4.587520972346981,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13222500,n21ncc(c1nc(cc2NC3CC3)N5Cc4c(cccc4)N=C5C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13222575,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nc(cc(n4)C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13222576,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nc(nc(c4)C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13222578,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4n(nc(c4)C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13222579,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4[nH]nc(c4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13222581,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nn(cc4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13222582,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nc(cnc4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13222591,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4ncccc4)C)C,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13222596,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nc(ccn4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13222605,S(=O)(=O)(N1CCN(CC1)C)c2ccc(cc2)-c3ncc(c(c3)-c4[nH]c5c(n4)cncc5)N,5.797702444,?,0E-13,,,,1.5933,5.797702444,5.797702444,0.13929035,1,5.797702444,5.797702444,,,,,0.203537606,,,,32,0.1028,6.988006885340743,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222606,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3ncc(c(c3)-c4[nH]c5c(n4)cncc5)N,5.798657507352292,?,0E-15,,,,1.5898,5.798657507352292,5.798657507352292,0.13929035,1,5.798657507352292,5.798657507352292,,,,,0.203537606,,,,30,0.0425,7.371611069949688,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13222607,S(=O)(=O)(N1CCOCC1)c2ccc(cc2)-c3ncc(c(c3)-c4[nH]c5c(n4)cncc5)N,5.837405725557578,?,0E-15,,,,1.4541,5.837405725557578,5.837405725557578,0.13929035,1,5.837405725557578,5.837405725557578,,,,,0.203537606,,,,31,0.0289,7.539102157243452,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222608,S(=O)(=O)(N1CCOCC1)c2ccc(cc2)-c3nc(c(cc3)N)-c4[nH]c5c(n4)cncc5,6.284247283,?,0E-14,,,,0.5197,6.284247283,6.284247283,0.13929035,1,6.284247283,6.284247283,,,,,0.203537606,,,,31,0.0278,7.555955204081924,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13222609,Brc1nc(c(cc1)N)-c2[nH]c3c(n2)cncc3,5.422772533846095,?,0E-15,,,,3.7777,5.422772533846095,5.422772533846095,0.13929035,1,5.422772533846095,5.422772533846095,,,,,0.203537606,,,,17,0.2321,6.634324859544082,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13222610,n21ncc(c1nc(cc2-n3ncnc3N)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13222688,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)CCCN5CCOCC5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13222756,n1(ncc(c1)-c5cc2c([nH]nc2Nc3nc(ncn3)N4CCOCC4)cc5)Cc6ccccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13222807,Clc1c(cccc1CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222808,Clc1c(c(ccc1)C)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222819,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)CCCN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222825,n1(nccc1-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13222826,Fc1cc(c(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N)O,4.825681379864519,?,0E-15,,,,14.9389,4.825681379864519,4.825681379864519,0.13929035,1,4.825681379864519,4.825681379864519,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13222827,S(=O)(=O)(N(C)C)Nc1cc(ccc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13222828,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4cc(c(cc4)O)OC,4.952409750717944,?,0E-15,,,,11.1581,4.952409750717944,4.952409750717944,0.13929035,1,4.952409750717944,4.952409750717944,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13223041,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4CCCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.924664763149158,?,0E-15,,,,11.8942,4.924664763149158,4.924664763149158,0.13929035,1,4.924664763149158,4.924664763149158,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13223043,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4CCOCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.870107183759524,?,0E-15,,,,13.4863,4.870107183759524,4.870107183759524,0.13929035,1,4.870107183759524,4.870107183759524,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13223045,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4CCNCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.088693211418366,?,0E-15,,,,8.1528,5.088693211418366,5.088693211418366,0.13929035,1,5.088693211418366,5.088693211418366,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13223047,N(c1c2c(ncc1C(=O)N)cc(c(c2)-c3ccc(cc3)O)OCC)c4c(cccc4)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13223051,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4C[C@@H](CC4)O)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.898851180008498,?,0E-15,,,,12.6226,4.898851180008498,4.898851180008498,0.13929035,1,4.898851180008498,4.898851180008498,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13223055,n21ncc(c1nc(cc2Nc3nn(cc3)CCOC)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13223113,S(=O)(=O)(N(CCN(C)C)C)c1ccc(cc1)-c2ncc(c(c2)-c3[nH]c4c(n3)cncc4)N,6.995248844408999,?,0E-15,,,,0.1011,6.995248844408999,6.995248844408999,0.13929035,1,6.995248844408999,6.995248844408999,,,,,0.203537606,,,,32,0.0066,8.180456064,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13223126,[nH]1ncc(c1)-c3cc2c(ncc(c2cc3)-c4ccc(cc4)CCN5CCOCC5)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13223132,Fc1c(c(ccc1)Cl)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13223136,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(nc3c2scc3)Nc4ccc(cc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13223137,N1(CCN(CC1)c2ccc(cc2)Nc3nc(c(cn3)C#N)N)C,4.572494416251988,?,0E-15,,,,26.7612,4.572494416251988,4.572494416251988,0.13929035,1,4.572494416251988,4.572494416251988,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13223138,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3n2nc(cc2ncc3C(=O)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13223139,Fc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)S(=O)(=O)NC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13223190,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)N4C[C@@H](CC4)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13223298,S(=O)(=O)(N(CCN(C)C)C)c1ccc(cc1)-c2nc(c(cc2)N)-c3[nH]c4c(n3)cncc4,7.428291168191312,?,0E-15,,,,0.0373,7.428291168191312,7.428291168191312,0.13929035,1,7.428291168191312,7.428291168191312,,,,,0.203537606,,,,32,<0.003,>8.522878745280337,,,,,,,,,,9.3384,5.029727527484652,-10,1.304666673,UNMARKED,32
+AZ13223320,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)-c4[nH]c5c(n4)cncc5,5.856267176861308,?,0E-15,,,,1.3923,5.856267176861308,5.856267176861308,0.13929035,1,5.856267176861308,5.856267176861308,,,,,0.203537606,,,,30,0.0483,7.316052869248487,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13223435,S(=O)(=O)(N1CCN(CC1)C)c2ccc(cc2)-c3nc(c(cc3)N)-c4[nH]c5c(n4)cncc5,6.359319846722335,?,0E-15,,,,0.4372,6.359319846722335,6.359319846722335,0.13929035,1,6.359319846722335,6.359319846722335,,,,,0.203537606,,,,32,0.0277,7.557520230935552,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13223514,S(=O)(=O)(CC)c1cc(c(cc1)OC)Nc2nc(cc(n2)CC)-n3cnc4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13224522,n21ncc(c1nc(cc2Nc3cc(c(cc3)C)NC(=O)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13224529,n21ncc(c1nc(cc2Nc3cnc(cc3)N4CCN(CC4)C)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.204551016610178,?,0E-16,,,,6.2438,5.204551016610178,5.2045510166101785,0.13929035,1,5.2045510166101785,5.2045510166101785,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13224530,n21ncc(c1nc(cc2Nc3cc(ccc3)N4CCN(CC4)C)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.826735041059395,?,0E-15,,,,14.9027,4.826735041059395,4.826735041059395,0.13929035,1,4.826735041059395,4.826735041059395,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13224563,[Si](CCOCn2c1ncnc(c1cc2)-c3cn(nc3)C(C4CC(CC4)O)CC#N)(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224572,n21ncc(c1nc(cc2Nc3ncn(c3)CCO)Nc4cc(c(cc4)C)NC(=O)C)C#N,5.187487715710017,?,0E-15,,,,6.494,5.187487715710017,5.187487715710017,0.13929035,1,5.187487715710017,5.187487715710017,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224639,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN(CC)CC)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13224746,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)CC(=O)OCC)OCC,4.659621331725170,?,0E-16,,,,21.8967,4.659621331725170,4.6596213317251705,0.13929035,1,4.6596213317251705,4.6596213317251705,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13224747,Clc1c(cccc1)CNc2c3c(ncc2C(=O)NC)cc(c(c3)-c4ccncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224748,Clc1c(cccc1)CNc2c3c(ncc2C(=O)NCC(=O)N)cc(c(c3)-c4ccncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13224750,Clc1c(cccc1)CNc2c3c(ncc2C(=O)NC)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224751,Clc1c(cccc1)CNc2c3c(ncc2C(=O)NCC(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13224753,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)C)OCC,4.625352451325502,?,0E-15,,,,23.6945,4.625352451325502,4.625352451325502,0.13929035,1,4.625352451325502,4.625352451325502,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13224754,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cocc4)OCC,4.637909773739362,?,0E-15,,,,23.0192,4.637909773739362,4.637909773739362,0.13929035,1,4.637909773739362,4.637909773739362,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13224755,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)C4=CNC(=O)C=C4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224756,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccc(cc4)CN5CCOCC5)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13224908,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc5cc4c([nH]c(c4)C)cc5)C)C,5.020410656050848,?,0E-15,,,,9.5409,5.020410656050848,5.020410656050848,0.13929035,1,5.020410656050848,5.020410656050848,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13224909,S(=O)(=O)(Nc1cc(ccc1)Nc2nccc(c2)Nc3nc(ccn3)-c4sc(nc4C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13224915,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4cc5c(cc4)NC(=O)C5)C)C,4.589680070623421,?,0E-15,,,,25.7229,4.589680070623421,4.589680070623421,0.13929035,1,4.589680070623421,4.589680070623421,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13225084,[N+](=O)([O-])c1c(n(nc1C)C2CCN(CC2)C(=O)OC(C)(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13225150,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN(C)C)C)C#N)C#N,5.157584239241218,?,0E-15,,,,6.9569,5.157584239241218,5.157584239241218,0.13929035,1,5.157584239241218,5.157584239241218,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13225164,FC(F)(F)c1c(ccc(c1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)N(CCN(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13225165,n21ncc(c1nc(cc2NC3CC3)Nc4c(cc(c(c4)NC(=O)C)C)N(CCCN(C)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13225328,Clc1c(cc(cc1)Cl)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13225329,Clc1c(c(ccc1)Cl)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13225468,Fc1cc(c(cc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13225526,Clc1nn3c(c(n1)Nc2cc(ccc2)S(=O)(=O)NC(C)(C)C)ccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13225528,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3n2nccc2nc(n3)SC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13225532,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3[nH]ccc32,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ13225603,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ13227869,n21ncc(c1nc(cc2Nc3cn(nc3)CCN4CCCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.271118890751537,?,0E-15,,,,5.3565,5.271118890751537,5.271118890751537,0.13929035,1,5.271118890751537,5.271118890751537,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13227870,n21ncc(c1nc(cc2Nc3cn(nc3)CCN4CCOCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.841948260247044,?,0E-15,,,,14.3897,4.841948260247044,4.841948260247044,0.13929035,1,4.841948260247044,4.841948260247044,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
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+AZ13227978,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ13227995,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13227998,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OCC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13228000,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCCC5,6.590743348,?,0E-14,,,,0.2566,6.590743348,6.590743348,0.13929035,1,6.590743348,6.590743348,,,,,0.203537606,,,,36,0.0225,7.647817481888637,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13228001,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCC(CC5)CN,6.124938737,?,0E-13,,,,0.75,6.124938737,6.124938737,0.13929035,1,6.124938737,6.124938737,,,,,0.203537606,,,,39,0.0728,7.137868620686962,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13228002,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5C[C@H](CC5)N,6.782779344355482,?,0E-15,,,,0.1649,6.782779344355482,6.782779344355482,0.13929035,1,6.782779344355482,6.782779344355482,,,,,0.203537606,,,,37,0.0159,7.798602875679548,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13228004,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5C[C@@H](CCC5)CN,6.432385557269155,?,0E-15,,,,0.3695,6.432385557269155,6.432385557269155,0.13929035,1,6.432385557269155,6.432385557269155,,,,,0.203537606,,,,39,0.0352,7.453457336521869,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13228005,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCOCC5,6.483332440900957,?,0E-15,,,,0.3286,6.483332440900957,6.483332440900957,0.13929035,1,6.483332440900957,6.483332440900957,,,,,0.203537606,,,,37,0.0243,7.614393726401688,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13228006,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCNCCC5,6.420330706,?,0E-14,,,,0.3799,6.420330706,6.420330706,0.13929035,1,6.420330706,6.420330706,,,,,0.203537606,,,,38,0.0346,7.460923901207224,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13228007,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCCCC5,6.553152289844191,?,0E-15,,,,0.2798,6.553152289844191,6.553152289844191,0.13929035,1,6.553152289844191,6.553152289844191,,,,,0.203537606,,,,37,0.0294,7.531652669587842,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13228008,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5CCC(CC5)N,6.231906973904176,0.056544277,0.079965684,,,,0.586263729,6.231906973904176,"6.191924131908693, 6.27188981589966",0.13929035,2,6.191924131908693,6.271889816,,,,,0.203537606,,,,38,0.0707,7.150580586203101,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13228009,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5C[C@@H](CC5)CN,6.470103216469666,0.080808636,0.1142806684262435,,,,0.3387636344119599,6.470103216469666,"6.4129628822565445, 6.527243550682788",0.13929035,2,6.4129628822565445,6.527243550682788,,,,,0.203537606,,,,38,0.0292,7.534617148551582,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13228010,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CN5[C@H](CCC5)CN,6.583858968831671,?,0E-15,,,,0.2607,6.583858968831671,6.583858968831671,0.13929035,1,6.583858968831671,6.583858968831671,,,,,0.203537606,,,,38,0.0436,7.360513510731414,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13228011,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnn3c2ccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13228090,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4CO,5.504372419093509,?,0E-15,,,,3.1306,5.504372419093509,5.504372419093509,0.13929035,1,5.504372419093509,5.504372419093509,,,,,0.203537606,,,,32,0.2626,6.580705278,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13228226,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4[nH]ncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13228241,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)CC(=O)O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13228262,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnccc4,4.698171165368020,0.014685901,0.020769,,,,20.03682174847099,4.698171165368020,"4.687786665488179, 4.708555665247861",0.13929035,2,4.687786665488179,4.708555665247861,,,,,0.203537606,,,,30,0.9617,6.016960383953898,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13228280,[nH]1c(nc2c1ccnc2)-c3nc(ccc3N)-c4ccc(cc4)C(=O)N5CCOCC5,6.426896216836009,?,0E-15,,,,0.3742,6.426896216836009,6.426896216836009,0.13929035,1,6.426896216836009,6.426896216836009,,,,,0.203537606,,,,30,0.0213,7.671620396561262,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13228287,S(=O)(=O)(N(C)C)c1cc(c(cc1)-c2nc(c(cc2)N)-c3[nH]c4c(n3)cncc4)C,5.855297046943614,0.073067748,0.1033334,,,,1.395413605351474,5.855297046943614,"5.906963747054837, 5.803630346832391",0.13929035,2,5.803630346832391,5.906963747054837,,,,,0.203537606,,,,29,0.1846,6.733768303310106,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13228306,n1(cnc(c1)Nc2nc(nc3[nH]ccc32)N[C@@H](C)c4ncc(cn4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13228307,n1(cnc(c1)Nc2nc(nc3[nH]ccc32)N[C@H](C)c4ncc(cn4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13228310,S(=O)(=O)(N(C)C)c1cc(c(cc1)-c2ncc(c(c2)-c3[nH]c4c(n3)cncc4)N)C,5.802912504550111,?,0E-15,,,,1.5743,5.802912504550111,5.802912504550111,0.13929035,1,5.802912504550111,5.802912504550111,,,,,0.203537606,,,,29,0.1224,6.912218582190458,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13228311,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)C4=CCNCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13228312,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4c(noc4C)C)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13228348,n21ncc(c1nc(cc2Nc3ncn(c3)CCN4CCCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.105434732658456,?,0E-16,,,,7.8445,5.105434732658456,5.1054347326584555,0.13929035,1,5.1054347326584555,5.1054347326584555,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13228497,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3sccc32,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13228501,n1(ncc(c1)-c2ncnc3[nH]ccc32)[C@@H]([C@H]4C[C@@H](CC4)O)CC#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13228505,Brc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)NC(=O)OC(C)(C)C,5.139937633243543,?,0E-15,,,,7.2454,5.139937633243543,5.139937633243543,0.13929035,1,5.139937633243543,5.139937633243543,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13228511,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4ccc(cc4)N(C)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13228524,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5CCC(CC5)N(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13228530,Brc2cnc1[nH]c(nc1c2Nc3cc(c(cc3)OC)Cl)-c4ccc(cc4)OC,4.554829737833246,0.045185527,0.063901985,,,,>27.8721366242346,<4.554829737833246,"4.586780730386154, <4.522878745280337",0.13929035,2,<4.522878745280337,4.586780730386154,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13228532,Clc1c(cccc1CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCN(CC4)C)OCC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13228533,Clc1c(c(ccc1)Cl)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCN(CC4)C)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13228546,n21ncc(c1nc(cc2Nc3ncn(c3)CCN4CCOCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,4.954915753153769,?,0E-15,,,,11.0939,4.954915753153769,4.954915753153769,0.13929035,1,4.954915753153769,4.954915753153769,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13228643,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)CCCN(CC)CC)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13228651,n1(ncc(c1)-c2ncnc3[nH]ccc32)[C@H]([C@H]4C[C@@H](CC4)O)CC#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13228655,N([C@H](C)c1c(cc(cc1)C)C)c2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13228659,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OCC)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13230271,Brc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N,7.617028518246996,0.2320885437488837,0.4565068,,,,0.024153022,7.617028518246996,"7.82102305270683, 7.364516253185088, 7.665546248849069",0.13929035,3,7.364516253185088,7.821023053,,,,,0.203537606,,,,21,<0.003861957538422524,>8.413192505525595,,,,,,,,,,0.809485661,6.091790839548324,-10,1.304666673,UNMARKED,21
+AZ13230454,Fc1c(nc(nc1)Nc2nc(cc(c2)C(=C)C)OCCN(C)C)-c4n3ncccc3nc4,4.811164288075345,?,0E-15,,,,15.4467,4.811164288075345,4.811164288075345,0.13929035,1,4.811164288075345,4.811164288075345,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13230460,Fc1cnc(nc1)[C@H](Nc2nc(cc(n2)N)Nc3ncn(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13230468,[N+](=O)([O-])c1c(ncc(c1N)C(=O)N)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ13230469,[N+](=O)([O-])c1c(ncc(c1N)C(=O)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,15,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
+AZ13230472,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)CC(=O)NC)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13230473,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)CCO)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13230474,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)CCC)OCC,4.957207985,?,0E-14,,,,11.0355,4.957207985,4.957207985,0.13929035,1,4.957207985,4.957207985,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13230475,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4nc(sc4)N5CCOCC5)OCC,4.604677102272537,?,0E-15,,,,24.8498,4.604677102272537,4.604677102272537,0.13929035,1,4.604677102272537,4.604677102272537,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13230476,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13230477,Clc1c(cccc1)CNc2c3c(ncc2C(=O)O)cc(c(c3)N4CCOCC4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13230478,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2c3c(ncc2C(=O)N)ccc(c3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13230479,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3c2nc([nH]c2ncc3C(=O)OC)-c4cc(ccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13230485,n21ncc(c1nc(cc2Nc3ncn(c3)CCOC)Nc4cc(c(cc4)C)NC(=O)C)C#N,5.065557101603504,?,0E-16,,,,8.5989,5.065557101603504,5.0655571016035035,0.13929035,1,5.0655571016035035,5.0655571016035035,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13230799,Brc3cnc1c(ncc(c1Nc2cc(ccc2)S(=O)(=O)NC(C)(C)C)C(=O)OCC)c3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13230801,Brc2cc1ncc(c(c1cc2)Nc3cc(ccc3)S(=O)(=O)NC(C)(C)C)C(=O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13230844,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cnccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13230845,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13230846,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4cn(nc4)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13230847,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13230870,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4,4.661970041559894,?,0E-16,,,,21.7786,4.661970041559894,4.6619700415598935,0.13929035,1,4.6619700415598935,4.6619700415598935,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13230871,Clc1c(cccc1)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4cn(nc4)C,4.687875557904716,?,0E-15,,,,20.5175,4.687875557904716,4.687875557904716,0.13929035,1,4.687875557904716,4.687875557904716,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13230909,n21ncc(c1nc(cc2Nc3noc(c3)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13230953,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)NCc4ccccc4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13230997,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)C(=O)C)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13232281,F[C@@H]1[C@@H](CCN(C1)c2c(cc(cc2)Nc4nc3n(ncc3C#N)c(c4)NC5CC5)NC(=O)C)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13232332,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4ccc(cc4)N5CCCC5)C)C,5.541045042978134,?,0E-15,,,,2.8771,5.541045042978134,5.541045042978134,0.13929035,1,5.541045042978134,5.541045042978134,,,,,0.203537606,,,,32,,,,,,,,,,,,24.8774,4.604195011,-10,1.304666673,UNMARKED,32
+AZ13232444,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4ccc(cc4)CC#N,5.117208023559011,?,0E-15,,,,7.6347,5.117208023559011,5.117208023559011,0.13929035,1,5.117208023559011,5.117208023559011,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13232445,[nH]1c2c(cc1)cc(cc2)-c3nc(c(nc3)Nc4ccc(cc4)CCN5CCC(CC5)(C)C)C(=O)N,4.835825658083351,?,0E-15,,,,14.594,4.835825658083351,4.835825658083351,0.13929035,1,4.835825658083351,4.835825658083351,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13232521,n21ncc(c1nc(cc2NC3COC3)Nc4cc(c(cc4)N5CCN(CC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13232524,FC(F)(F)c2[nH]c1nc(nc(c1c2)Nc3ncn(c3)C)N[C@H](C)c4ncc(cn4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13232525,[nH]1c3c(cc1-c2ccncc2)C(=O)NCC3,4.530762085612579,0.013654346,0.023650021,,,,>29.46035083226288,<4.530762085612579,"<4.522878745280337, <4.522878745280337, 4.546528766277064",0.13929035,3,<4.522878745280337,4.546528766277064,,,,,0.203537606,,,,16,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13232752,Clc1cc(ccc1)CCNc2c3c(ncc2C(=O)N)cc(c(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13232753,Fc1c(c(ccc1)Cl)CCNc2c3c(ncc2C(=O)N)cc(c(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13232754,Fc1c(cccc1)CCNc2c3c(ncc2C(=O)N)cc(c(c3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13232779,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4n[nH]cn4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232781,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4n(ncc4)C,4.540054440686015,?,0E-15,,,,28.8367,4.540054440686015,4.540054440686015,0.13929035,1,4.540054440686015,4.540054440686015,,,,,0.203537606,,,,30,25.6507,4.590900778622762,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13232782,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4scnn4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232783,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4nnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13232785,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4nocc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232786,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnc(cc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13232788,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4cnc(cc4)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,9.2424,5.034215239665663,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13232811,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cnc(c(c3)C(=O)NS(=O)(=O)C)OC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13232836,Brc3cnc1c(ncc(c1Nc2cc(ccc2)S(=O)(=O)NC(C)(C)C)C(=O)N)c3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232838,Brc2cc1ncc(c(c1cc2)Nc3cc(ccc3)S(=O)(=O)NC(C)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232910,Brc2c(cc1ncc(c(c1c2)NCc3c(c(ccc3)Cl)C)C(=O)N)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13232912,Brc2c(cc1ncc(c(c1c2)NCc3c(cccc3)C(F)(F)F)C(=O)N)OCC,4.727524832,?,0E-14,,,,18.7273,4.727524832,4.727524832,0.13929035,1,4.727524832,4.727524832,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13232913,Brc2c(cc1ncc(c(c1c2)NCc3c(cccc3)C)C(=O)N)OCC,4.527190912117557,?,0E-15,,,,29.7036,4.527190912117557,4.527190912117557,0.13929035,1,4.527190912117557,4.527190912117557,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13232915,Brc2c(cc1ncc(c(c1c2)NCc3cnccc3)C(=O)N)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13232918,S(=O)(=O)(C)c1c(cc(cc1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13232925,n21ncc(c1nc(cc2Nc3ncn(c3)CCN4C[C@@H](CC4)O)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.171713989580459,?,0E-15,,,,6.7342,5.171713989580459,5.171713989580459,0.13929035,1,5.171713989580459,5.171713989580459,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13233270,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCNCC3)C)-c4c5n(nc4)cccc5,5.748386110456408,?,0E-16,,,,1.7849,5.748386110456408,5.7483861104564085,0.13929035,1,5.7483861104564085,5.7483861104564085,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13233330,Clc1ccc(cc1)C2(CCN(CC2)c3ncnc4[nH]ccc43)CC#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13233336,n1(ncc(c1)-c2ncnc3[nH]ccc32)[C@H]([C@@H]4C[C@H](CC4)O)CC#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13233376,FC(F)(F)c1c(cccc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)-c4ccncc4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13233395,Fc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3nc4c(cc3)OC(C(=O)N4)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13233607,Clc1ncc(cc1)NC(=O)c2nc(ccc2N)-c3ccc(cc3)S(=O)(=O)N4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13233707,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C(=O)O)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13233712,Fc1c(nc(nc1)Nc2nc(cc(c2)C(=C)C)OC[C@@H](N)C)-c4n3ncccc3nc4,5.015724785624504,?,0E-15,,,,9.6444,5.015724785624504,5.015724785624504,0.13929035,1,5.015724785624504,5.015724785624504,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13233716,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4ccc(cc4)O,5.554006818212353,?,0E-15,,,,2.7925,5.554006818212353,5.554006818212353,0.13929035,1,5.554006818212353,5.554006818212353,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ13233799,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4ccc(cc4)CNC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13233800,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4cc(ccc4)CNC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
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+AZ13233802,S(=O)(=O)(NC)c1ccc(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13233803,S(=O)(=O)(N)c1ccc(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.874954874275768,?,0E-15,,,,13.3366,4.874954874275768,4.874954874275768,0.13929035,1,4.874954874275768,4.874954874275768,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13233806,Brc2cnc1[nH]c(nc1c2Nc3c(ccc(c3)C)F)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13233808,S(=O)(=O)(Nc1ccc(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13233809,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4ccc(cc4)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13233810,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4ccc(cc4)NC(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13233811,S(=O)(=O)(NCC)c1cc(ccc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13233814,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCCCC4,6.225410049735205,?,0E-15,,,,0.5951,6.225410049735205,6.225410049735205,0.13929035,1,6.225410049735205,6.225410049735205,,,,,0.203537606,,,,31,0.0381,7.419075024324381,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13233816,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCOCC4,6.752763450493236,?,0E-15,,,,0.1767,6.752763450493236,6.752763450493236,0.13929035,1,6.752763450493236,6.752763450493236,,,,,0.203537606,,,,31,0.0057,8.244125144327509,,,,,,,,,,11.3106,4.946514356190590,-10,1.304666673,UNMARKED,31
+AZ13233817,n21ncc(c1nc(cc2Nc3ncn(c3)CCN(C)C)Nc4cc(c(cc4)C)NC(=O)C)C#N,5.139123203596702,?,0E-15,,,,7.259,5.139123203596702,5.139123203596702,0.13929035,1,5.139123203596702,5.139123203596702,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13233822,n21ncc(c1nc(cc2Nc3ncn(c3)CCN4CCNCC4)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.490353997739197,?,0E-15,,,,3.2333,5.490353997739197,5.490353997739197,0.13929035,1,5.490353997739197,5.490353997739197,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13233931,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C)C(=O)O)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13233934,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCC(CC4)CN,7.298432014944073,?,0E-15,,,,0.0503,7.298432014944073,7.298432014944073,0.13929035,1,7.298432014944073,7.298432014944073,,,,,0.203537606,,,,33,0.0054,8.267606240177031,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13234015,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)NC(=O)OC(C)(C)C,5.271297299063451,?,0E-15,,,,5.3543,5.271297299063451,5.271297299063451,0.13929035,1,5.271297299063451,5.271297299063451,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13234018,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCC(CC4)N,7.324221658325915,?,0E-15,,,,0.0474,7.324221658325915,7.324221658325915,0.13929035,1,7.324221658325915,7.324221658325915,,,,,0.203537606,,,,32,0.0051,8.292429823902063,,,,,,,,,,16.9017,4.772069611156252,-10,1.304666673,UNMARKED,32
+AZ13234024,Brc2cnc1[nH]c(nc1c2Nc3cc(ccc3)OC)-c4nc(sc4C)C,4.637231105996314,?,0E-15,,,,23.0552,4.637231105996314,4.637231105996314,0.13929035,1,4.637231105996314,4.637231105996314,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13234025,Brc2cnc1[nH]c(nc1c2Nc3cc(ccc3)OC)-c4scnc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13234124,Clc1ncccc1NC(=O)c2nc(ccc2N)-c3ccc(cc3)S(=O)(=O)N4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13234125,Clc1nccc(c1)NC(=O)c2nc(ccc2N)-c3ccc(cc3)S(=O)(=O)N4CCCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13234126,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3nc(c(cc3)N)C(=O)Nc4nccnc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13234146,n1(ncc(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N)CCO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13234160,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)NC)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13234174,Brc2cnc1[nH]c(nc1c2Nc4cnc3c([nH]cc3)c4)-c5ccc(cc5)OC,5.239788683279335,?,0E-15,,,,5.7572,5.239788683279335,5.239788683279335,0.13929035,1,5.239788683279335,5.239788683279335,,,,,0.203537606,,,,28,,,,,,,,,,,,27.6013,4.559070462517009,-10,1.304666673,UNMARKED,28
+AZ13234390,Brc2cnc1[nH]c(nc1c2Nc3cc(ccc3)OC)-c4scnc4C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13234396,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)(CC#N)c4ccc(cc4)Cl)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13234399,Brc2cnc1[nH]c(nc1c2Nc3cc(ccc3)OC)-c4sc(nc4C)C,4.552108940166815,?,0E-15,,,,28.0473,4.552108940166815,4.552108940166815,0.13929035,1,4.552108940166815,4.552108940166815,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13234403,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3c2scc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13234404,Brc3cc1c(ncc(c1Nc2cc(ccc2)S(=O)(=O)NC(C)(C)C)C(=O)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13234421,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2C#N)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13234437,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2C(=O)NC3CC3)Nc4ccc(cc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13234443,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cnc(nc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13236221,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3c2sc(c3)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13236261,[nH]2c1nc(nc(c1cc2)-c3c[nH]c4c3cccc4)Nc5cc(ccc5)CN(C)C,5.570955254007432,0.065590446,0.092758898,,,,2.685621135,5.570955254007432,"5.617334702833068, 5.524575805181796",0.13929035,2,5.524575805181796,5.617334702833068,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13236286,[nH]1c4c(c(c1)-c2nc(ncc2)Nc3cc(ccc3)CN(C)C)cccc4,5.000717177729611,?,0E-15,,,,9.9835,5.000717177729611,5.000717177729611,0.13929035,1,5.000717177729611,5.000717177729611,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13236395,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)C(=O)N(C(=N5)C)CCN6CCOCC6)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13236396,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)C(=O)N(C(=N5)C)CCN(C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13236398,Brc2cnc1[nH]c(nc1c2NCc3ccccc3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13236999,Brc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)S(=O)(=O)NC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13237094,Clc1c(nc(nc1)Nc2cc(ccc2)CN(C)C)-c3c[nH]nc3,4.718748403453144,?,0E-16,,,,19.1096,4.718748403453144,4.7187484034531435,0.13929035,1,4.7187484034531435,4.7187484034531435,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13237130,N([C@H](C)c1c(cc(cc1)C)C)c2c3c(ncc2C(=O)NC)ccc(c3)-c4cnc(nc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13237150,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cncc(c4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13237169,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)C(=O)[C@H](O)C)C)-c4c5n(nc4)cccc5,4.995812357500706,0.1237243800740493,0.174972696,,,,10.09689040942804,4.995812357500706,"4.908326009352244, 5.083298705649168",0.13929035,2,4.908326009352244,5.083298705649168,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13237172,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2ncnc3[nH]c(nc32)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13237173,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2C(=O)N)Nc3ccc(cc3)N4CCN(CC4)C,4.558677276400314,?,0E-15,,,,27.6263,4.558677276400314,4.558677276400314,0.13929035,1,4.558677276400314,4.558677276400314,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13237174,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3c2nc([nH]c2ncc3C(=O)OCC)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13237175,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3c2nc([nH]c2ncc3C(=O)N)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13237187,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(Cc5cnccc5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13237507,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)C)Nc4cc(c(cc4)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13237881,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)CCO)C)-c4c5n(nc4)cccc5,5.665003719756775,?,0E-15,,,,2.1627,5.665003719756775,5.665003719756775,0.13929035,1,5.665003719756775,5.665003719756775,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13237988,Brc2cnc1[nH]c(nc1c2N[C@@H]3CNCCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13239243,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H]([C@H](C3)O)N,7.283213481426499,0.1079116812810601,0.152610163,,,,0.052093858,7.283213481426499,"7.359518563029578, 7.20690839982342",0.13929035,2,7.2069084,7.359518563029578,,,,,0.203537606,,,,22,<0.003,>8.522878745280337,,,,,,,,,,1.453139201866084,5.837692780948622,-10,1.304666673,UNMARKED,22
+AZ13239244,Clc1ccc(cc1)[C@@H](CC#N)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc43,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13241725,N1C=C(C=NC1=O)c4cc2c(ncc(c2N[C@H](C)c3cnc(cc3C)OC)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13241735,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H]([C@H](CC3)O)N,7.219682687859849,?,0E-15,,,,0.0603,7.219682687859849,7.219682687859849,0.13929035,1,7.219682687859849,7.219682687859849,,,,,0.203537606,,,,23,<0.003,>8.522878745280337,,,,,,,,,,0.9899,6.004408675747647,-10,1.304666673,UNMARKED,23
+AZ13241736,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13241739,FC(F)(F)c1cc(ccc1)Nc2nc(ncc2Cl)Nc3ccc(cc3)N4CCN(CC4)C,4.545743741028947,?,0E-15,,,,28.4614,4.545743741028947,4.545743741028947,0.13929035,1,4.545743741028947,4.545743741028947,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13241740,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13241742,Fc1cc(ccc1)Nc2nc(ncc2Cl)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13241756,Fc1c(nc(nc1)Nc2c(cc(cc2)C3CCNCC3)OC)-c4c5n(nc4)cccc5,6.329846954807819,?,0E-15,,,,0.4679,6.329846954807819,6.329846954807819,0.13929035,1,6.329846954807819,6.329846954807819,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13241901,Fc1ccc(cc1)Nc2nc(ncc2Cl)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13241929,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3CC(C(CC3)C)NC,7.096367483915762,?,0E-15,,,,0.0801,7.096367483915762,7.096367483915762,0.13929035,1,7.096367483915762,7.096367483915762,,,,,0.203537606,,,,24,0.0046,8.337242168318426,,,,,,,,,,1.9419,5.711773138262407,-10,1.304666673,UNMARKED,24
+AZ13241937,Fc1c(cc(cc1)C)Nc2nc(ncc2Cl)Nc3ccc(cc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13241996,n1(ncc2c1cc(cc2)NC(=O)CNC(=O)C)-c3nc(cnc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13242000,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4ccc(cc4)C#N,4.608080901,?,0E-14,,,,24.6558,4.608080901,4.608080901,0.13929035,1,4.608080901,4.608080901,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13242001,FC(F)(F)c1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4cc(ccc4)S(=O)(=O)NC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13242002,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2c3c(ncc2C(=O)N)cc(cc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13242003,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCC(=O)OCC)ccc(c3)C4=CNC(=O)N=C4)C)C,4.740910462995505,?,0E-16,,,,18.1589,4.740910462995505,4.7409104629955054,0.13929035,1,4.7409104629955054,4.7409104629955054,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13242004,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCC(=O)NC)ccc(c3)C4=CNC(=O)N=C4)C)C,4.592603996211081,?,0E-15,,,,25.5503,4.592603996211081,4.592603996211081,0.13929035,1,4.592603996211081,4.592603996211081,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13242005,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)NCC(=O)O)ccc(c3)C4=CNC(=O)N=C4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13242006,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2CO)ccc(c3)-c4cnc(nc4)SC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13242007,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2CO)ccc(c3)C4=CNC(=O)N=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13242022,Fc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)CNC)OC)-c4c5n(nc4)cccc5,5.814401189417685,?,0E-15,,,,1.5332,5.814401189417685,5.814401189417685,0.13929035,1,5.814401189417685,5.814401189417685,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13242137,Fc4cn1c(ncc1-c2nc(cc(n2)Nc3c(ccc(c3)OC)OC)Cl)cc4,5.081131256619016,?,0E-15,,,,8.296,5.081131256619016,5.081131256619016,0.13929035,1,5.081131256619016,5.081131256619016,,,,,0.203537606,,,,28,,,,,,,,,,,,24.7464,4.606487971431506,-10,1.304666673,UNMARKED,28
+AZ13242145,Fc4cn1c(ncc1-c2nc(cc(n2)Nc3cc(cc(c3)OC)OC)Cl)cc4,4.845542550675232,?,0E-16,,,,14.2711,4.845542550675232,4.8455425506752325,0.13929035,1,4.8455425506752325,4.8455425506752325,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13242153,Fc4cn1c(ncc1-c2nc(ccn2)Nc3c(ccc(c3)OC)OC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13242160,Fc4cn1c(ncc1-c2nc(ccn2)Nc3cc(cc(c3)OC)OC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ13242243,Clc1nc(cnc1)-n2ncc3c2cc(cc3)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
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+AZ13242323,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(cc(cc4)C5CCN(CC5)C(=O)CNC)OC,5.162241159864253,?,0E-15,,,,6.8827,5.162241159864253,5.162241159864253,0.13929035,1,5.162241159864253,5.162241159864253,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
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+AZ13242450,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4c[nH]c5c4cccc5C,5.671629721327912,0.051512062,0.072849057,,,,2.129954267114672,5.671629721327912,"5.63520519282589, 5.708054249829934",0.13929035,2,5.635205193,5.708054249829934,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13242614,n21ncc(c1nc(cc2NC3CC3)NC4=CC(=O)N(C=C4)CCO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13242616,n21ncc(c1nc(cc2NC3CC3)NC4=CC(=O)N(C=C4)CCCO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13242622,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3c2nc([nH]c2ncc3C(=O)N)-c4cc(ccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13242623,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc3c2nc([nH]c2ncc3C(=O)OCC)-c4cc(ccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13243695,N(c1nc3c(c2c1ncnc2)ccc(c3)C(=O)O)c4cc(ccc4)C#C,5.025427692760799,0.079732516,0.112758805,,,,9.431316237408223,5.025427692760799,"4.969048290051601, 5.081807095469997",0.13929035,2,4.969048290051601,5.081807095469997,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13243696,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)[C@H](O)c4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13243697,s3c1c(c(ncc1C(=O)N)N[C@H]2CN(CCC2)CC)cc3-c4c[nH]nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13243698,s3c1c(c(ncc1C(=O)N)Nc2cc(ccc2)CO)cc3-c4c[nH]nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13243699,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C4=CNC(=O)N=C4)C)C,4.847451768385563,?,0E-15,,,,14.2085,4.847451768385563,4.847451768385563,0.13929035,1,4.847451768385563,4.847451768385563,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13243701,N1C=C(C=NC1=O)c4cc2c(ncc(c2N[C@H](C)c3ccc(cc3)OC)C(=O)N)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13243710,FC(F)(F)c1n[nH]c(c1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13243711,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4c(cccc4)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13243712,N1(CCC(CC1)(C)C)CCc2ccc(cc2)Nc3ncc(nc3C(=O)N)-c4cc(ccc4)NC=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13243713,[nH]1cc(cc1)-c2nc(c(nc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13244092,Clc3c(c(c2[nH]c1cnccc1c2c3)NC(=O)c4c(nccc4)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13244164,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)(c4ccc(cc4)Cl)C#N)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13244166,Fc1c(nc(nc1)Nc2nc(cc(c2)CC)OCCN(C)C)-c4n3ncccc3nc4,4.792661904711643,?,0E-15,,,,16.119,4.792661904711643,4.792661904711643,0.13929035,1,4.792661904711643,4.792661904711643,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13244264,Fc1c(nc(nc1)Nc2nc(cc(c2)C3CCCC3)OCCN(C)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13244267,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3CC(C(CC3)C)N,6.86518563,?,0E-14,,,,0.1364,6.86518563,6.86518563,0.13929035,1,6.86518563,6.86518563,,,,,0.203537606,,,,23,0.0079,8.102372908709558,,,,,,,,,,1.9408,5.712019216477502,-10,1.304666673,UNMARKED,23
+AZ13244268,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)C4=CNC(=O)N=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13244269,N1C=C(C=NC1=O)c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)C)C)C(=O)NC)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13244271,[nH]1ncc(c1)-c2c5c(c(cc2)Nc3ccc(cc3)CCN4CCC(CC4)(C)C)C(=O)NC5,5.516384178878726,?,0E-15,,,,3.0452,5.516384178878726,5.516384178878726,0.13929035,1,5.516384178878726,5.516384178878726,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13244274,N1C=C(C=NC1=O)c4cc2c(ncc(c2N[C@H](C)c3c(cc(cc3)C)C)C(=O)N)cc4,4.682298031421356,?,0E-15,,,,20.7827,4.682298031421356,4.682298031421356,0.13929035,1,4.682298031421356,4.682298031421356,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13244276,Brc2cnc1[nH]c(nc1c2NC3CCN(CC3)S(=O)(=O)C4CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13244279,Brc2cnc1[nH]c(nc1c2NCc3cc(ccc3)F)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13244280,Brc2cnc1[nH]c(nc1c2NCc3c(cccc3)C(F)(F)F)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13244284,Fc1c(nc(nc1)Nc2nc(cc(c2)CC)OC[C@@H](N)C)-c4n3ncccc3nc4,4.704263613161646,?,0E-15,,,,19.7577,4.704263613161646,4.704263613161646,0.13929035,1,4.704263613161646,4.704263613161646,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13244410,Clc1nc(cnc1)-n2nc3c(c2)ccc(c3)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13244413,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C4=CNC(=O)N=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13244415,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cc(ccc4)CNC(=O)C,5.111854217181624,?,0E-15,,,,7.7294,5.111854217181624,5.111854217181624,0.13929035,1,5.111854217181624,5.111854217181624,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13244429,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cc(ccc4)C(=O)N,5.330887760329573,?,0E-15,,,,4.6678,5.330887760329573,5.330887760329573,0.13929035,1,5.330887760329573,5.330887760329573,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13244603,Brc1c(nc(nc1)Nc2cc(cc(c2)OC)OC)-c3scc(n3)C(F)(F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13244614,Fc1c(ccc(c1)Nc2ncc(nc2C(=O)N)-c3c[nH]nc3)CCN4CCC(CC4)(C)C,5.034187914099728,0.006505217,0.009199766,,,,9.242981544934514,5.034187914099728,"5.038787797225143, 5.029588030974313",0.13929035,2,5.029588030974313,5.038787797225143,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13244634,[N+](=O)([O-])c1c(cc2c(c1)N(CC2)C(=O)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13245588,Brc2cnc1[nH]c(nc1c2Nc3cc(ccc3)S(=O)(=O)NCC)-c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13245596,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13245608,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@@H](CCC5)N(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13245617,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)Cc4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13245619,Brc2cnc1[nH]c(nc1c2NC3CCN(CC3)Cc4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13245634,Clc1c(nc(nc1)Nc2n(nc(c2C)C3CCNCC3)C)-c4c5n(nc4)cccc5,4.963982261,?,0E-14,,,,10.8647,4.963982261,4.963982261,0.13929035,1,4.963982261,4.963982261,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13245660,Clc2cnc1[nH]c(nc1c2NC3CCN(CC3)C(=O)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13245661,Brc2cnc1[nH]c(nc1c2NCc3c(cccc3)Br)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13245662,Clc1c(c(ccc1)/C=C/2\SC(=S)NC2=O)N3C[C@H](CC3)N,7.576754126063192,?,0E-15,,,,0.0265,7.576754126063192,7.576754126063192,0.13929035,1,7.576754126063192,7.576754126063192,,,,,0.203537606,,,,21,<0.003,>8.522878745280337,,,,,,,,,,0.3249,6.488250288655017,-10,1.304666673,UNMARKED,21
+AZ13245673,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)Nc4cc(ccc4)O[C@H](CC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13245674,Fc1ccc(cc1)N(C)c2nc(ncc2Cl)Nc3cn(nc3)C4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13245675,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCc5c4ccc(c5)OC,4.699634983732389,?,0E-15,,,,19.9694,4.699634983732389,4.699634983732389,0.13929035,1,4.699634983732389,4.699634983732389,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13245676,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCC(CC4)(CC#N)c5ccc(cc5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13245677,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCC(CC4)(c5ccc(cc5)Cl)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13245689,Brc2cnc1[nH]c(nc1c2NCc3c(cccc3)Cl)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13245693,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCO)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13245697,Clc2cnc1[nH]c(nc1c2N3CCC4(CC3)CCc5c4cccc5)-c6ccc(cc6)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13245703,Clc1ncc(c(c1)C)[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)C4=CNC(=O)N=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13245705,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C4=CNC(=O)N=C4)C,5.099550936717892,?,0E-15,,,,7.9515,5.099550936717892,5.099550936717892,0.13929035,1,5.099550936717892,5.099550936717892,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13245708,N1C=C(C=NC1=O)c4cc2c(ncc(c2N[C@H](C)c3cc(ccc3)OC)C(=O)N)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13245709,Clc1c(ccc(c1)Cl)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NC4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13245713,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCC3CCOCC3)ccc(c4)C5=CNC(=O)N=C5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13245720,S3/C(=C\c1c(c(ccc1)OCC)N2C[C@H](CC2)N)/C(=O)NC3=O,7.818225599617076,0.050932982,0.100781906,,,,0.015197579,7.818225599617076,"7.809668301829708, 7.872895201635193, 7.772113295386326",0.13929035,3,7.772113295386326,7.872895201635193,,,,,0.203537606,,,,23,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.3276469934195979,6.484593812897127,-10,1.304666673,UNMARKED,23
+AZ13245900,FC(F)(F)c1cc(nc(c1)OCCN(C)C)Nc2nc(c(cn2)F)-c4n3ncccc3nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13245908,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)Cc4ncccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13245913,Fc2cc1c(noc1cc2)C3CCN(CC3)c5c4nc([nH]c4ncc5Cl)-c6ccc(cc6)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13245916,Fc1c(nc(nc1)Nc2nc(cc(c2)C(C)C)O[C@H]3CN(CCC3)C)-c5n4ncccc4nc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13245934,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C(=O)N5CCN(CC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13245935,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)C(=O)N(C(=N5)C)CCCN(C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13245942,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C(=O)N5C[C@@H](CC5)N(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13245945,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)C(=O)N(C(=N5)C)CCN6CCCC6=O)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13246136,N1C=C(C=NC1=O)c4cc2c(ncc(c2Nc3c(cc(cc3)OC)C)C(=O)N)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13246137,n1(ncc2c1cc(cc2)NC(=O)CCNC(=O)C)-c3nc(cnc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13246147,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)C(C)(C)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13246148,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)c4nsc5c4cccc5)-c6ccc(cc6)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ13246172,N1(CCc2c1cc(c(c2)OC)N)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,15,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,15
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+AZ13247421,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)CCC#N)-c4ccc(cc4)OC,4.529877762139788,?,0E-15,,,,29.5204,4.529877762139788,4.529877762139788,0.13929035,1,4.529877762139788,4.529877762139788,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13248165,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4c[nH]c5c4cccc5,5.373939527036733,0.1117576232130744,0.158049146,,,,4.227274724926214,5.373939527036733,"5.294914953813477, 5.452964100259989",0.13929035,2,5.294914953813477,5.452964100259989,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
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+AZ13248167,Clc1ccc(cc1)[C@@H](C(=O)N2CCN(CC2)c3ncnc4[nH]ccc43)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13248181,Brc2cnc1[nH]c(nc1c2Nc3c(cccc3)CC)-c4ccc(cc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13248182,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)(O)c4ccc(cc4)Cl)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ13248302,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)C(=O)C4CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
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+AZ13248716,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCNC(=O)C4CCC4,4.948762557156992,?,0E-15,,,,11.2522,4.948762557156992,4.948762557156992,0.13929035,1,4.948762557156992,4.948762557156992,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13248718,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)C(=O)c4ccc(cc4)OC)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13248722,Clc2cnc1[nH]c(nc1c2N4CCC3(CN(CC3)C)CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13248767,Clc1cc(c(cc1)[C@H](Nc2c4c(ncc2C(=O)NCC3CC3)ccc(c4)C5=CNC(=O)N=C5)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13248768,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NCC4CC4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13248769,Clc1c(ccc(c1)Cl)[C@H](Nc2nc(nc3c2cc(cc3)C4=CNC(=O)N=C4)NCC5CC5)C,4.556152087,?,0E-14,,,,27.7874,4.556152087,4.556152087,0.13929035,1,4.556152087,4.556152087,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13248770,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NCCO)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13248777,FC(F)(F)c1cnc(cc1Nc2c(c(ccc2)OC)C(=O)NOC)Nc3n(nc(c3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13249023,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)(O)Cc4ccccc4)-c5ccc(cc5)OC,4.756282502012226,?,0E-15,,,,17.5274,4.756282502012226,4.756282502012226,0.13929035,1,4.756282502012226,4.756282502012226,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13249026,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)[C@H](O)c4cnccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13249028,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)[C@@H]4CC[C@@H](CC4)C)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13249083,Brc4cc1c(nc(nc1N[C@H](C)c2c(cc(cc2)Cl)Cl)NCC3CC3)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13249106,Clc1c(nc(nc1)Nc2nn(cc2)-c3ccccc3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13249107,Fc1c(cccc1C#N)OCC2CCCCC2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13249108,Clc1c(nc(nc1)Nc2sc(cn2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13249704,Fc1ccc(cc1)C(=O)C2CCN(CC2)c4c3nc([nH]c3ncc4Cl)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250095,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5CC(C5)N6CCOCC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13250097,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN5CCOCC5)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13250099,S1(=O)(=O)CCN(CC1)CCN(C)c2c(cc(cc2)Nc4nc3n(ncc3C#N)c(c4)NC5CC5)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13250185,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)Cc4cc(ccc4)OC)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250192,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)C4CCCCCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13250200,Clc1c(nc(nc1)Nc2n[nH]c(c2C#N)-c3ccc(cc3)Cl)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13250207,Clc1c(nc(nc1)Nc2sc(cc2C#N)C)-c3c[nH]c4c3cccc4,4.701498429678955,?,0E-15,,,,19.8839,4.701498429678955,4.701498429678955,0.13929035,1,4.701498429678955,4.701498429678955,,,,,0.203537606,,,,25,,,,,,,,,,,,29.1174,4.535847407383215,-10,1.304666673,UNMARKED,25
+AZ13250277,S3/C(=C\c1c(c(ccc1)OCC(C)C)N2C[C@@H](CCC2)NC(=O)OC(C)(C)C)/C(=O)NC3=O,4.924946005,?,0E-14,,,,11.8865,4.924946005,4.924946005,0.13929035,1,4.924946005,4.924946005,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250285,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)C)C#N,4.756704638187223,0.1952816458654733,0.540125231,,,,>17.51037156615936,<4.756704638187223,"4.544351296702781, 4.808152321072167, <4.522878745280337, 4.8302109837318605, 4.6478483661499155, 4.880486778392134, 5.063003975981369",0.13929035,7,<4.522878745280337,5.063003975981369,,,,,0.203537606,,,,31,,,,,,,,,,,,>29.9999999999999,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13250304,Brc2cnc1[nH]c(nc1c2N3C[C@@H](CC3)c4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13250320,Brc2cnc1[nH]c(nc1c2N3C[C@@H](CC3)Cc4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13250395,Brc2cnc1[nH]c(nc1c2N3C[C@@H](CC3)c4c(cccc4)Cl)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13250397,Brc2cnc1[nH]c(nc1c2N3CCOCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13250456,N2N=C(c1c(cccc1)C2=O)Cc3cc(ccc3)C(=O)N4CCN(CC4)c5ncccc5C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250459,N2N=C(c1c(cccc1)C2=O)Cc3cc(ccc3)C(=O)N4CCN(CC4)c5nccc(c5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250471,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)(N4CCOCC4)C(=O)O)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13250472,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN(C)C)C)N(C)C(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13250482,Brc2cnc1[nH]c(nc1c2NC3CCN(CC3)S(=O)(=O)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13250483,Brc2cnc1[nH]c(nc1c2NC3CCOCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13250632,n1(c2c(cc1)ccc(c2)NC(=O)CNC(=O)C)-c3nc(cnc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13250648,Clc2cnc1[nH]c(nc1c2NC3CCN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13250699,FC(F)(F)c1ccc(cc1)-n2nc(cc2NC(=O)c3snnc3C)C(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13250806,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13250875,n21ncc(c1nc(cc2Nc3noc(c3)C)Nc4cc(c(cc4)N(CCN(C)C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13250891,[nH]2c1nccc(c1nc2-c3ccc(cc3)OC)N4CCC(CC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13250892,Brc2cnc1[nH]c(nc1c2N3CCC(CC3)C(=O)N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13250893,Brc2cnc1[nH]c(nc1c2NCC3CCOCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13251011,S4/C(=C\c1c(c(ccc1)OCC2CCCCC2)N3C[C@@H](CCC3)NC(=O)OC(C)(C)C)/C(=O)NC4=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13251099,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)CCO)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13252246,FC1(CN(C1)CCN(C)c2c(cc(cc2)Nc4nc3n(ncc3C#N)c(c4)NC5CC5)NC(=O)C)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13252249,FC(F)(F)CN(CCN(C)c1c(cc(cc1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)NC(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13252274,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@@H](CC5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13252645,Brc2cnc1[nH]c(nc1c2N[C@@H](C3CCN(CC3)C)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13252646,Brc2cnc1[nH]c(nc1c2NCC3(CCN(CC3)C)O)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13252712,N2N=C(c1c(cccc1)C2=O)Cc3cc(ccc3)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13252776,Clc1nc4c(c(n1)Nc2ccc(cc2)NC(=O)c3ccccc3)cc(c(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13252782,N(c1ccc(cc1)NC(=O)c2ccccc2)C(=O)c3c(cc(c(c3)OC)O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13252793,Fc1c(cc(cc1)C(=O)Nc2ncc(cn2)NC(=O)c3c(cc(c(c3)OC)O)N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13252794,N(c1nc(nc2c1cc(c(c2)O)OC)C)c3ccc(cc3)NC(=O)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13252798,Fc1c(cc(cc1)C(=O)Nc2ncc(cn2)NC(=O)c3cc(c(cc3)O)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13252817,N(Cc1c(cc(cc1)OC)OC)c2nc4c(c(n2)Nc3ccc(cc3)N)cc(c(c4)OC)OC,4.651226040744567,?,0E-15,,,,22.3241,4.651226040744567,4.651226040744567,0.13929035,1,4.651226040744567,4.651226040744567,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13252983,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)Nc4cc(ccc4)OC5CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13252985,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)Nc5c4c([nH]nc4)ccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13252987,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4scnc4C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13252989,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)C4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13252991,Fc3c(cc1c(ncc(c1Nc2cc(ccc2)NC(=O)C)C(=O)N)c3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13252992,N(C1CC1)c4c(cc2c(ncc(c2Nc3cc(ccc3)NC(=O)C)C(=O)N)c4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13252993,Clc1ncc(cc1)CNc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13253002,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13253003,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)(O)CN4CCCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13253888,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cc(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13253891,Brc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13253953,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C)NC(=O)C)C#N)NC4CC4,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13253955,Fc3c(cc1c(ncc(c1NCc2cnc(cc2)Cl)C(=O)N)c3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13253985,N3c1c(cc(cc1)C2=CNC(=O)C=C2)C(=O)C(=C3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13254110,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cncc(c4)C(=O)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13254126,S3/C(=C\c1c(cccc1)N2C[C@@H](CCC2)NC(=O)OC(C)(C)C)/C(=O)NC3=O,5.022660999673516,0.033646155,0.067267012,,,,9.491590660441045,5.022660999673516,"4.9895601077245555, 5.056827119580997, 5.021595771714996",0.13929035,3,4.9895601077245555,5.056827119580997,,,,,0.203537606,,,,28,1.117187682041473,5.951873861416171,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13254127,S3/C(=C\c1c(cccc1)N2C[C@H](CC2)NC(=O)OC(C)(C)C)/C(=O)NC3=O,4.870558166905339,0.1009474318448678,0.194634554,,,,13.47230272985268,4.870558166905339,"4.757751844321161, 4.901536258190643, 4.952386398204214",0.13929035,3,4.757751844321161,4.952386398204214,,,,,0.203537606,,,,27,1.492928507763861,5.825960988944138,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13254129,S3/C(=C\c1c(cccc1)N2C[C@H](CC2)N)/C(=O)NC3=O,6.373856323979848,0.026429746,0.037377306,,,,0.4228084672756684,6.373856323979848,"6.355167671174364, 6.392544976785332",0.13929035,2,6.355167671174364,6.392544976785332,,,,,0.203537606,,,,20,0.035525765,7.449456557705461,,,,,,,,,,>29.85362026072463,<4.525002995726563,-10,1.304666673,UNMARKED,20
+AZ13254139,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccc(cc4)C(=O)O)C,6.056851870641437,?,0E-15,,,,0.8773,6.056851870641437,6.056851870641437,0.13929035,1,6.056851870641437,6.056851870641437,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13254140,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4cc(ccc4)C(=O)O)C,4.662329134107281,?,0E-16,,,,21.7606,4.662329134107281,4.6623291341072814,0.13929035,1,4.6623291341072814,4.6623291341072814,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13254145,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccc(cc4)S(=O)(=O)NC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13254163,FC(F)(F)COc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)N,7.225699957508891,0.2315330066185906,0.44643414,,,,0.059470288,7.225699957508891,"7.413412695328245, 6.966978555317089, 7.296708621881339",0.13929035,3,6.966978555317089,7.413412695328245,,,,,0.203537606,,,,26,<0.006793708136267851,>8.167893114741683,,,,,,,,,,0.8296231422990389,6.081119141825634,-10,1.304666673,UNMARKED,26
+AZ13254184,Clc1ccc(cc1)[C@@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NC4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13254197,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13254202,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CN4CCCC4=O)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13254203,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CC#N)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13254204,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)Cn4cncc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13254244,Clc1c(nc(nc1)Nc2cc(ccc2)-c3[nH]nnn3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13254444,Clc1c(nc(nc1)Nc2c(ccc(c2)S(=O)(=O)N(C)C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13254459,n21ncc(c1nc(cc2NC3CC3)Nc4cnc(c(c4)NC(=O)C)N(CCN(C)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13254473,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)CC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13254474,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CNC(=O)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13254475,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)c4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13254478,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C(=O)C4CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13255998,Clc1c(nc(nc1)Nc2c(ccc(c2)S(=O)(=O)N)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13256044,N3c1c(ccc(c1)-c2cncc(c2)C(=O)N)NC3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13256225,n21ncc(c1nc(nc2NC3CC3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13256255,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-n4nc(c(c4C)CC(=O)O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13256258,n1(nc(c(c1C)CC(=O)O)C)-c2nc(cnc2)-n3cnc4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13256259,FC(F)CN1NC(=O)C(=C1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13256288,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)C5COC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13256297,FC(F)Cn1nc(c(c1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13256302,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13256303,Clc2cnc1[nH]c(nc1c2NC3CCN(CC3)C(=O)c4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256304,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)Cc4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256389,FC(F)(F)c1cnc(cc1Nc2c(ccc(c2)F)C(=O)NC)Nc3n(nc(c3)C)C,4.559703453150600,?,0E-16,,,,27.5611,4.559703453150600,4.5597034531505996,0.13929035,1,4.5597034531505996,4.5597034531505996,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13256409,N3c1c(cc(cc1)C2=CNC(=O)C=C2)C(=O)C(=C3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13256514,s1nnc(c1C(=O)Nc2sc(c(n2)C(=O)OC)-c3ccccc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13256521,Clc1c(nc(nc1)Nc2c(n(nc2C)C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13256525,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cnc(c(c4)C(=O)NS(=O)(=O)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13256526,S1[C@@H](C(=O)NC1=O)Cc2c(cccc2)N3C[C@@H](CCC3)N,4.535009975963424,?,0E-16,,,,29.1736,4.535009975963424,4.5350099759634235,0.13929035,1,4.5350099759634235,4.5350099759634235,,,,,0.203537606,,,,21,1.0622,5.973793702916882,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13256731,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)C,5.233631774,?,0E-14,,,,5.8394,5.233631774,5.233631774,0.13929035,1,5.233631774,5.233631774,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13256737,Fc1c5c(ccc1-c4cc2c(ncc(c2N[C@H](C)c3ccc(cc3)Cl)C(=O)N)cc4)CC(=O)N5,5.039962305778067,?,0E-15,,,,9.1209,5.039962305778067,5.039962305778067,0.13929035,1,5.039962305778067,5.039962305778067,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13256738,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4csc(c4)C(=O)O)C,4.783654608823019,?,0E-15,,,,16.4568,4.783654608823019,4.783654608823019,0.13929035,1,4.783654608823019,4.783654608823019,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13256766,Clc1c(nc(nc1)Nc2n[nH]c(c2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13256771,FC(F)(F)Cn1nc(cc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13256772,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCCc5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13256775,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCOc5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13256777,FC(F)(F)c1n2c(nn1)CN(CC2)c3nc(ncc3Cl)Nc4cn(nc4)C5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256794,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)N4CCCc5c4cccc5N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13256797,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4cn(nc4)CCN5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256805,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5CC5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13256812,Clc2cnc1[nH]c(nc1c2N(CC3CCNCC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13256813,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CN4CCCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13256814,n61c5c(c(c1)C2=C(C(=O)NC2=O)c3c[nH]c4c3cccc4)cccc5CCC6,5.432150549426893,?,0E-15,,,,3.697,5.432150549426893,5.432150549426893,0.13929035,1,5.432150549426893,5.432150549426893,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13256815,Clc2cnc1[nH]c(nc1c2NC[C@H]3OCCNC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13256817,Clc2cnc1[nH]c(nc1c2NC[C@H]3OCCN(C3)Cc4ccccc4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256894,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)C(=O)C4CCCCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13256933,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2c(cnc(c2)Nc3ncc(cc3)N4CCOCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13256957,Fc1c(cc(cc1)F)Nc2nc(c(cn2)Cl)NCC3CCNCC3,4.723251058968757,?,0E-15,,,,18.9125,4.723251058968757,4.723251058968757,0.13929035,1,4.723251058968757,4.723251058968757,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13256972,Fc1c(cc(c(c1)CCCN(C)C)NC(=O)C)Nc3nc2n(ncc2C#N)c(c3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13256977,N1C=C(C=CC1=O)c3cc2c(ncc(c2N)C(=O)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13256979,Clc1c(nc(nc1)Nc2cc(ccc2)CO)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13257052,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)cc(c(c3)C#N)NC4CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13257109,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)NS(=O)(=O)C)C)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13257149,FC(F)(F)c1cnc(cc1Nc2c(cc(cc2)F)C(=O)NOC)Nc3cn(nc3C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13257161,Fc1c3c(cc(c1)-c2cncc(c2)C(=O)N)CC(=O)N3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13257162,Fc1c3c(cc(c1)-c2cncc(c2)C#N)CC(=O)N3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13257165,Clc1c(c(ccc1)C[C@H]2SC(=O)NC2=O)N3C[C@@H](CCC3)N,5.094544135337127,?,0E-15,,,,8.0437,5.094544135337127,5.094544135337127,0.13929035,1,5.094544135337127,5.094544135337127,,,,,0.203537606,,,,22,0.1082,6.965772739229450,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13257167,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c([nH]cc4C(=O)C)cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13257185,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4cnccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13257186,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4cc5c(cc4)NC(=O)N5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13258585,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cnc(c(c3)C(=O)NCCS(=O)(=O)C)OC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13258587,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2-c3cnc(c(c3)C(=O)NS(=O)(=O)CC)OC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13258621,S3/C(=C\c1c(c(ccc1)OC(C)C)N2C[C@@H](CCC2)NC(=O)OC(C)(C)C)/C(=O)NC3=O,4.728741715058184,?,0E-16,,,,18.6749,4.728741715058184,4.7287417150581845,0.13929035,1,4.7287417150581845,4.7287417150581845,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13258740,[nH]1c(nc2c1cc(cc2)NC(=O)c3ccccc3)-c4cc(c(cc4)O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13258741,N(CCO)c1nc4c(c(n1)Nc2ccc(cc2)NC(=O)c3ccccc3)cc(c(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13258742,N(CCN)c1nc4c(c(n1)Nc2ccc(cc2)NC(=O)c3ccccc3)cc(c(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13258753,n21ncc(c1nc(cc2NC3CC3)Nc4ncc(c(c4)NC(=O)C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13258755,Clc1c(nc(nc1)Nc2c(n(nc2)C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13258757,Clc1c(nc(nc1)Nc2cn(nc2)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13258852,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C4=CNC(=O)C=C4)C,4.693645752132272,?,0E-15,,,,20.2467,4.693645752132272,4.693645752132272,0.13929035,1,4.693645752132272,4.693645752132272,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13259011,Clc1ccc(cc1)[C@@H](Nc2c3c(ncc2C(=O)N)ccc(c3)C4=CNC(=O)C=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13259028,s3c1c(c(ncc1C(=O)N)N[C@@H]2CN(CCC2)C(=O)CC#N)cc3-c4c[nH]nc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13259029,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4cscc4C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13259032,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)C4=CNC(=O)C=C4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13259223,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccc(cc4)C(=O)NC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13259231,[nH]2c1cnc(cc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)C)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13259250,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)N,5.239411671881887,?,0E-15,,,,5.7622,5.239411671881887,5.239411671881887,0.13929035,1,5.239411671881887,5.239411671881887,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13259252,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)NC(=O)C,4.721459026809354,?,0E-15,,,,18.9907,4.721459026809354,4.721459026809354,0.13929035,1,4.721459026809354,4.721459026809354,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13259265,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13259266,Fc1cc(ccc1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13259267,O1C2C4C(C1c3c2cc(cc3)OC)C(=O)OC4=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13259268,O3C(=O)c1c(cc2c(c1)cc(cc2)OC)C3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13259274,Brc1c2n(nc1)c(cc(n2)Nc3cc(c(cc3)C)NC(=O)C)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13259278,N3C(=O)c1c(cc2c(c1)cc(cc2)OC)C3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13259355,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cnc(c(c3)C(=O)NOC)OC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13259361,S(=O)(=O)(C(C)C)c1ccc(cc1)/C=C/2\NC(=O)c3c2cccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13259411,Fc1nc5c(cc1-c2nc(ncc2Cl)Nc3cn(nc3)C4CCN(CC4)C)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13259428,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(ccc4)OC,4.574617417784046,?,0E-15,,,,26.6307,4.574617417784046,4.574617417784046,0.13929035,1,4.574617417784046,4.574617417784046,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13259435,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cncc(c4)C5=NNC(=O)O5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13259486,Clc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13259515,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4n(c5c(c4)cccc5)C,4.649250118754752,?,0E-15,,,,22.4259,4.649250118754752,4.649250118754752,0.13929035,1,4.649250118754752,4.649250118754752,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13259517,Clc1cc(ccc1)Nc2nc4c(c3cnccc32)ccc(c4)C(=O)O,5.486905379848159,0.2757592622753888,0.633392246,,,,3.259076990878972,5.486905379848159,"5.101247401694995, 5.621111750409586, 5.490622719389885, 5.734639647898169",0.13929035,4,5.101247401694995,5.734639647898169,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13259527,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(ccc4)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13259529,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4c([nH]nc4C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13259720,[nH]2c1c(nccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)C)OC)C,4.848026453058749,0.1004548904782568,0.197606172,,,,14.18971088933585,4.848026453058749,"4.738749029849458, 4.936355201819083, 4.868975127507707",0.13929035,3,4.738749029849458,4.936355201819083,,,,,0.203537606,,,,32,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13259742,Fc1c(ncc(c1)F)[C@@H](Nc2nc(ncc2Cl)Nc3cc(nc(c3)N4CCOCC4)N5CCOCC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13261174,Fc1c(cc(c(c1)CCCN2CCOCC2)NC(=O)C)Nc4nc3n(ncc3C#N)c(c4)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13261176,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCN(CC3)C(=O)C)NCC4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13261247,N(C1CC1)c2ncc(cn2)-c3ccncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13261248,n1(nc(cc1)Nc2ncc(cn2)-c3ccncc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13261249,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4csc(c4)C(=O)N)C,5.527872782820149,?,0E-15,,,,2.9657,5.527872782820149,5.527872782820149,0.13929035,1,5.527872782820149,5.527872782820149,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13261250,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4csc(c4)C(=O)NC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13261259,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4cn(nc4)CC(=O)O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13261261,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-n4c5c(cc4)cccc5,4.546629670063616,?,0E-15,,,,28.4034,4.546629670063616,4.546629670063616,0.13929035,1,4.546629670063616,4.546629670063616,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13261390,s1c(cc(c1)-c2cnc(nc2)Nc3nn(cc3)C)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13261569,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(ccc(c4)N5CCN(CC5)C(=O)CNC)OC,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13262967,Clc1c(nc(nc1)Nc2n(nc3c2CN(C3)C(=O)CNC)C)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13262975,Brc3c1c(cc2c(c1)C(=O)NC2=O)ccc3OC,4.826525269329958,?,0E-16,,,,14.9099,4.826525269329958,4.8265252693299585,0.13929035,1,4.8265252693299585,4.8265252693299585,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13263074,Fc1cc(cc(c1)N[C@H](C)c2c3c(cc(c2)C(=O)N(C)C)C(=O)C=C(O3)N4CCOCC4)F,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13263088,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(n(nc4C)C5CCNCC5)C,4.637309463379096,0.094494765,0.133635778,,,,23.05104065134587,4.637309463379096,"4.570491574568263, 4.70412735218993",0.13929035,2,4.570491574568263,4.704127352,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263153,Fc1cnc(cc1)CNc2nc(ncc2Cl)Nc3cc(nc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13263244,N3/C(=C\c1ccc(cc1)OC)/c2c(cccc2)C3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13263292,s1c(cc(c1)-c2cnc(nc2)Nc3nn(cc3)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13263293,N1C=C(C=NC1=O)c2cnc(nc2)Nc3ccc(cc3)C(=O)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13263294,N1C=C(C=CC1=O)c2cnc(nc2)Nc3ccc(cc3)C(=O)N(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13263295,N(C)(C)C(=O)c1ccc(cc1)Nc2ncc(cn2)-c3ccncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13263307,Fc1c(ccc(c1)F)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13263308,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)CCOC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263312,[nH]1ncc2c1N=C(NC2=O)c3ccccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13263313,Fc2cc1[nH]c(cc1cc2)-c3nc(ncc3Cl)Nc4cn(nc4)C5CCN(CC5)C,5.010092100933808,?,0E-15,,,,9.7703,5.010092100933808,5.010092100933808,0.13929035,1,5.010092100933808,5.010092100933808,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263314,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4[nH]c5c(c4)cc(c(c5)Cl)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13263321,n21c(ncc1C)CN(CC2)C(=O)c3cc(ccc3)CC4=NNC(=O)c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263490,n1(nnc2c1CCN(C2)C(=O)c3cc(ccc3)CC4=NNC(=O)c5c4cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263502,Clc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccc(cc4)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13263520,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCNCC3)-c4c[nH]c5c4ccc(c5)OC,5.510421167079564,?,0E-16,,,,3.0873,5.510421167079564,5.5104211670795635,0.13929035,1,5.5104211670795635,5.5104211670795635,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13263540,n21c(nnc1C)CN(CC2)C(=O)c3cc(ccc3)CC4=NNC(=O)c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263542,N3/C(=C\c1ccc(cc1)C#N)/c2c(cccc2)C3=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13263549,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)NC5Cc4c(cccc4)C5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13263622,n61c5c(c(c1)[C@@H]2[C@@H](C(=O)NC2=O)c3c[nH]c4c3cccc4)cccc5CCC6,4.536674501563266,?,0E-15,,,,29.062,4.536674501563266,4.536674501563266,0.13929035,1,4.536674501563266,4.536674501563266,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13263623,n61c5c(c(c1)[C@@H]2[C@@H](C(=O)NC2=O)c3c[nH]c4c3cccc4)cccc5CCC6,4.784722074472984,?,0E-15,,,,16.4164,4.784722074472984,4.784722074472984,0.13929035,1,4.784722074472984,4.784722074472984,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13263647,Fc1cnc(nc1)[C@@H](Nc2nc(ncc2Cl)Nc3cc(nc(c3)N4CCOCC4)N5CCOCC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13263651,Fc1cnc(cc1)[C@@H](Nc2nc(ncc2Cl)Nc3cc(nc(c3)N4CCOCC4)N5CCOCC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13264918,s1c(cc(c1)-c2cnc(nc2)NC3CC3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13264919,s1c(cc(c1)-c2cnc(nc2)NC3CC3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13264921,N(C)(C)C(=O)c1ccc(cc1)Nc2ncc(cn2)-c3cc(ccc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13264923,N(C)(C)C(=O)c1ccc(cc1)Nc2ncc(cn2)-c3ccc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13264955,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(n(nc4C)C5CCN(CC5)C(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13265181,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)-c5ccncc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265209,N(CCCNc1c2c(ncc1C(=O)N)ccc(c2)-c3ccncc3)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13265211,N1(CCOCC1)CCNc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265242,Clc2cnc1[nH]c(nc1c2NC[C@H]3CN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13265340,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c([nH]cc4C(=O)N)cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265341,n21ncc(c1nc(cc2NC3CC3)-n4c5c(c(c4)C(=O)N)cc(cc5)N)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265346,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)C#C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13265349,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C)NC5COC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265394,Clc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13265582,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)-c3c[nH]c4c3ccc(c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13265632,n61c5c(c(c1)[C@@H]2[C@H](C(=O)NC2=O)c3c[nH]c4c3cccc4)cccc5CCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265633,n61c5c(c(c1)[C@@H]2[C@H](C(=O)NC2=O)c3c[nH]c4c3cccc4)cccc5CCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13265646,Brc1c(nc(nc1)NC2CC2)-n3nc(cc3)C(F)(F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13266267,Fc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OC)-c4c5n(nc4)cccc5,6.334419008982047,?,0E-15,,,,0.463,6.334419008982047,6.334419008982047,0.13929035,1,6.334419008982047,6.334419008982047,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13267232,N(C[C@@H](C)c1ccccc1)c2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13267235,Clc1ccc(cc1)[C@H](O)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13267237,N1(CCC(CC1)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13267242,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)NC=NC5=O)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13267265,N1(C=C(C=CC1=O)c2nc(cnc2N)-c3ccccc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13267826,N(C)(C)C(=O)c1ccc(cc1)Nc2ncc(cn2)-c3ccc(cc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13267881,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)cccc5,4.661328866404972,0.04285808,0.060610478,,,,21.81077680803689,4.661328866404972,"4.691634105449348, 4.631023627360596",0.13929035,2,4.631023627360596,4.691634105449348,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13268066,N1(CCC(CC1)Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13268068,N([C@H](CN(C)C)C)c1c2c(ncc1C(=O)N)ccc(c2)-c3ccncc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13268071,N1(C[C@@H](CC1)Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)Cc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13268073,N1(CCN(CC1)c2ccc(cc2)CNc3c4c(ncc3C(=O)N)ccc(c4)-c5ccncc5)C,4.578547444553749,?,0E-15,,,,26.3908,4.578547444553749,4.578547444553749,0.13929035,1,4.578547444553749,4.578547444553749,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13268077,N1(CCC(CC1)CNc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13268114,Brc1c(nc(nc1)Nc2c(cccc2)OC)NCc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13268115,FC(F)(F)c1nn(cc1)-c2nc(ncc2-c3cncc(c3)C(=O)O)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13268170,Brc1cnc(nc1)-n2ncc3c2cc(cc3)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13268177,n1(nc2c(c1)ccc(c2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.012168545567105,0.1646620793963136,0.232867346,,,,9.723697830558083,5.012168545567105,"4.895734872621694, 5.128602218512516",0.13929035,2,4.895734872621694,5.128602218512516,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13268179,n1(ncc2c1cc(cc2)NC(C)C)-c3ncc(cn3)-c4ccc(cc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13268181,Clc1nc(cnc1)-c2ccc(cc2)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13268190,n1(ncc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)C5CCN(CC5)C,4.680644579820019,0.2231145828851280,0.315531669,,,,>20.86197497841468,<4.680644579820019,"4.838410414359701, <4.522878745280337",0.13929035,2,<4.522878745280337,4.838410414359701,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13269682,Brc1ccc(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13269749,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13269756,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)NCC3CCN(CC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13269757,Clc1c(nc(nc1)Nc2cn(nc2)C)NCC3CCN(CC3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13269920,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270018,N(c1nc(nc2c1cc(c(c2)O)OC)N)c3ccc(cc3)NC(=O)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13270019,N(c1nc(nc2c1cc(c(c2)O)OC)N)c3ccc(cc3)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13270027,N2c1c(cc(c(c1)O)OC)C(=NC2=O)Nc3ccc(cc3)NC(=O)c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13270058,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C)NC(=O)C)C#CC(O)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13270059,n21nccc1nc(cc2NC3CC3)Nc4cc(c(cc4)C)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13270061,Fc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4c[nH]c5c4cccc5,5.143531708537831,0.1872960662381646,0.264876637,,,,7.185686926105256,5.143531708537831,"5.275970027064402, 5.01109339001126",0.13929035,2,5.01109339,5.275970027064402,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270064,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)C#CC(O)(C)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13270066,n1(nccc1)-c2nc(ncc2-c3cncc(c3)C(=O)O)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13270067,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13270178,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13270217,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)-c3c[nH]c4c3cc(cc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270249,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)OC)Nc4cc(ccc4)CO)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13270343,Clc1c(nc(nc1)Nc2c3n(nc2C)CCN(C3)C(=O)CNC)-c4c5n(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13270375,N([C@@H]1[C@H](C1)c2ccccc2)c3c4c(ncc3C(=O)N)ccc(c4)-c5ccncc5,4.557910801185654,?,0E-15,,,,27.6751,4.557910801185654,4.557910801185654,0.13929035,1,4.557910801185654,4.557910801185654,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270451,Clc1cc(c(cc1)[C@H](Nc2c3c(ncc2C(=O)N)ccc(c3)-c4ccncc4)CO)C,5.544439524962905,?,0E-15,,,,2.8547,5.544439524962905,5.544439524962905,0.13929035,1,5.544439524962905,5.544439524962905,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13270461,Clc1ccc(cc1)[C@H](Nc2c4c(ncc2-c3nnco3)ccc(c4)-c5ccncc5)C,5.008344273999948,?,0E-15,,,,9.8097,5.008344273999948,5.008344273999948,0.13929035,1,5.008344273999948,5.008344273999948,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13270484,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5c(cccc5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13270658,N(Cc1ccc(cc1)OC)c2nc(ncc2-c3ccc(cc3)C(=O)O)Nc4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13270659,N(Cc1ccc(cc1)OC)c2nc(ncc2)Nc3c(cccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13270662,Brc1c(nc(nc1)NC2CC2)N[C@H](C)c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13270663,Brc1c(nc(nc1)Nc2c(cccc2)OC)N[C@H](C)c3ccc(cc3)Br,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13270665,Brc1c(nc(nc1)Nc2c(cccc2)OC)N[C@H](C)c3cc(ccc3)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13270667,Brc1c(nc(nc1)Nc2c(cccc2)OC)N[C@H](C)c3cc(ccc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13270671,N([C@H](C)c1ccc(cc1)OC)c2nc(ncc2-c3ccncc3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13270678,n1(ncc(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)C5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270685,n1(ncc2c1cc(cc2)NC(C)C)-c3ncc(cn3)-c4cc(ccc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13270689,n1(c2c(cc1)ccc(c2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.911580382983908,?,0E-15,,,,1.2258,5.911580382983908,5.911580382983908,0.13929035,1,5.911580382983908,5.911580382983908,,,,,0.203537606,,,,28,,,,,,,,,,,,10.0678,4.997065420433877,-10,1.304666673,UNMARKED,28
+AZ13270690,n1(ncc2c1cc(cc2)NC(C)C)-c3ncc(cn3)-c4cc(ccc4)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13270691,s1c(cc(c1)-c2cnc(nc2)-n3ncc4c3cc(cc4)NC(C)C)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13270692,n1(cnc2c1cccc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.593527949534324,?,0E-15,,,,25.496,4.593527949534324,4.593527949534324,0.13929035,1,4.593527949534324,4.593527949534324,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13270716,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13270739,n21ncc(c1nc(cc2NC3CC3)Nc4cc(ccc4)N5CC(C5)O)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13272197,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5c(cccc5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13272199,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13272241,N2N=C(c1c(cccc1)C2=O)Oc3cc(ccc3)C(=O)N4CCN(CC4)c5ncc(cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13272443,Fc1c(cccc1)-c2sc(c(n2)-c3cc(ccc3)OCCN(C)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13272444,Fc1c(cccc1)-c2sc(c(n2)-c3ccncc3)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13272448,Fc1c(cccc1)-c2sc(c(n2)-c3cc(ncc3)C#N)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13272454,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)N(NC5=O)CCO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13272462,Clc1c(cccc1)CNc2nc(ncc2C)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13272467,Clc1c(nc(nc1)Nc2cn(nc2OCC)C3CCNCC3)-c4c[nH]c5c4cccc5,4.799705031998038,?,0E-15,,,,15.8597,4.799705031998038,4.799705031998038,0.13929035,1,4.799705031998038,4.799705031998038,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13272470,Clc1c(nc(nc1)Nc2ccc(cc2)OC)NCC3CCNCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13272471,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)NCC3CCNCC3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13272575,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)C)NCc4ccccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13272606,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13272615,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)OC)NCc4ccccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13272616,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)C#N)Nc4cc(ccc4)CO)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13272632,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ncc3C#N)Nc4cc(ccc4)CO)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13272633,N(CCN)c1nc(c(cn1)C(=O)N)Nc2ccccc2,4.968534980149622,?,0E-15,,,,10.7514,4.968534980149622,4.968534980149622,0.13929035,1,4.968534980149622,4.968534980149622,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13272634,n21c(ncc1)cc(nc2Nc3ncccc3C(=O)N)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13272718,n21ncc(c1cccc2)-c3nc(ncc3C)Nc4c(cc5c(c4)N(CC5)C(=O)CN(C)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13272884,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c(n(cc4C(=O)C)CCO)cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13272926,Brc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13272927,n2(c1ncc(cc1nc2)N3CCOCC3)-c4ccc(cc4)C(=O)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13272929,n2(c1ncc(cc1nc2)N3CCOCC3)-c4ccc(cc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13272932,Clc1cc(ccc1)[C@H](Nc2nc(ncc2)Nc3c(cccc3)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13272933,Clc2cnc1[nH]c(nc1c2Nc3c4c(ccc3)CCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13272934,FC(F)(F)c1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13273014,FC(F)(F)c1c(nc(nc1)Nc2cc(ccc2)CO)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13273082,N([C@H](C)c1cc(ccc1)OC)c2nc(ncc2-c3ccc(cc3)C(=O)OC)Nc4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13273118,N1(CCN(CC1)C)CCCOc3c(cc2c(ncc(c2NC(=O)C=C)C#N)c3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13273122,Fc1c(ccc(c1)NC(=O)C2=C(N(N(C2=O)c3ccccc3)CC(O)(C)C)C)Oc4c5c(ncc4)cc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13273246,Fc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)cccc5,5.137230532855622,0.072636901,0.1027240909730315,,,,7.290704012645144,5.137230532855622,"5.0858684873691065, 5.188592578342138",0.13929035,2,5.0858684873691065,5.188592578342138,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13273721,Clc2cnc1[nH]c(nc1c2Nc3cc(ccc3)CC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13274048,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CNC)OC)-c4c5n(nc4)cccc5,4.836394416301173,?,0E-15,,,,14.5749,4.836394416301173,4.836394416301173,0.13929035,1,4.836394416301173,4.836394416301173,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13274762,[nH]1c4c(c(c1)-c2nc(ncc2C#N)Nc3cc(c(c(c3)OC)OC)OC)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13274774,Fc1c(ccc(c1)NC(=O)C2=C(N(N(C2=O)c3ccccc3)CC(O)(C)C)C)Oc4cnnc5c4ccc(c5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13274800,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCNCC3)-n5c4c(c(ccc4)C#N)cc5,4.698885325167998,?,0E-15,,,,20.0039,4.698885325167998,4.698885325167998,0.13929035,1,4.698885325167998,4.698885325167998,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13274807,[nH]2c1ncc(c(c1nc2-c3ccc(cc3)OC)NCC4CCN(CC4)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13274978,Brc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5c(cccc5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13274998,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)C3=CNC4C3C(=CC=C4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13275005,[N+]1(=CCc2c1ccc(c2)C#N)c3nc(ncc3Cl)Nc4cn(nc4OC)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13275011,N([C@H](C)c1cc(ccc1)OC)c2nc(ncc2-c3ccc(cc3)C(=O)O)Nc4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13275012,Brc1c(nc(nc1)Nc2ccc(cc2)F)Nc3ccc(cc3)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13275013,Brc1c(nc(nc1)Nc2ccc(cc2)OC)N[C@H](C)c3cc(ccc3)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13275236,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)N4C=C3N=CC=C3C=C4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13275277,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CNC)OC)-c4c[nH]c5c4cccc5,5.592447547487647,0.1151584904946310,0.2999384635003279,,,,2.555950581,5.592447547487647,"5.566310154008302, 5.693896791272414, 5.3964767326872085, 5.546116222012877, 5.6964151961875364, 5.655470188757547",0.13929035,6,5.3964767326872085,5.6964151961875364,,,,,0.203537606,,,,36,,,,,,,,,,,,>29.99999999999991,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13275281,n21ncc(c1nc(cc2NC3CC3)Nc4cc5c(cc4)N(CC(=O)N5)CCO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13275516,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CNC)OC)-c4n5c(nc4)cccc5,4.590477707341464,?,0E-15,,,,25.6757,4.590477707341464,4.590477707341464,0.13929035,1,4.590477707341464,4.590477707341464,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13275525,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CN(C)C)OC)-c4n5c(nc4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13275536,FC(F)(F)c1c(nc(nc1)NCc2ccccc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13275561,[nH]2c1cnccc1c(c2)-c3nc(ncc3)/C=C/c4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13275618,FC(F)(F)c1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)NCc5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13275622,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c(n(cc4C(=O)C)CCN(C)C)cc5)C#N,4.989356645437814,?,0E-15,,,,10.2481,4.989356645437814,4.989356645437814,0.13929035,1,4.989356645437814,4.989356645437814,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13275623,n21ncc(c1nc(cc2NC3CC3)Nc6cc4c(n(cc4C(=O)C)CCN5CCOCC5)cc6)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13275624,n21ncc(c1nc(cc2NC3CC3)Nc6cc4c(n(cc4C(=O)C)CCN5CCCC5)cc6)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13275630,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cc(ccc4)C(=O)O,4.775518734696368,?,0E-15,,,,16.768,4.775518734696368,4.775518734696368,0.13929035,1,4.775518734696368,4.775518734696368,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13275632,n1(nc2c(c1)ccc(c2)NC(C)C)-c3nc(cnc3)-c4cc(ccc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13275978,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5n[nH]c(c5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13275983,S(C)c1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13276002,Clc1c(cccc1)CNc2nc(ncc2OC)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13276003,Clc2cnc1[nH]c(nc1c2NCC3(CCN(CC3)C)N4CCOCC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13276474,N1(CCOCC1)c2cc(cc(c2)Nc3nc(c(cn3)C#N)NCc4ccccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13277532,N(c1nc(nc2c1cc(c(c2)O)OC)-c3ncccc3)c4ccc(cc4)NC(=O)c5ccccc5,4.625954056238241,?,0E-15,,,,23.6617,4.625954056238241,4.625954056238241,0.13929035,1,4.625954056238241,4.625954056238241,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13277533,N(c1nc(nc2c1cc(c(c2)O)OC)Cc3ccccc3)c4ccc(cc4)NC(=O)c5ccccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13277543,[nH]2c1ncc(c(c1nc2-c3ccc(cc3)OC)NCC4CCN(CC4)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13277867,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)CCO)C)-c4c[nH]c5c4cccc5,4.988577589,?,0E-14,,,,10.2665,4.988577589,4.988577589,0.13929035,1,4.988577589,4.988577589,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13279482,S(=O)(=O)(C)c1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13279495,N1(CCOCC1)c2cc(cc(c2)Nc3nc(ncc3C#N)NCc4ccccc4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13279526,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13279533,Clc1c(nc(nc1)Nc2cn(nc2OCC)[C@H]3CNCCC3)-c4c[nH]c5c4cccc5,5.564107876984346,?,0E-15,,,,2.7283,5.564107876984346,5.564107876984346,0.13929035,1,5.564107876984346,5.564107876984346,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13279535,Clc1c(nc(nc1)Nc2c(n(nc2)[C@H]3CNCCC3)OCC)-c4c[nH]c5c4cccc5,5.034784183456509,?,0E-15,,,,9.2303,5.034784183456509,5.034784183456509,0.13929035,1,5.034784183456509,5.034784183456509,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13279635,Brc1c(cccc1)CN(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13279638,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)cccc5,4.618311054754272,?,0E-15,,,,24.0818,4.618311054754272,4.618311054754272,0.13929035,1,4.618311054754272,4.618311054754272,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13279711,s1c(cc(c1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)C(=O)O,5.694261807791682,?,0E-16,,,,2.0218,5.694261807791682,5.6942618077916825,0.13929035,1,5.6942618077916825,5.6942618077916825,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13279713,s1c(cc(c1)-c2nc(cnc2)-n3nc4c(c3)ccc(c4)NC(C)C)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13279717,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cc(c(cc4)C(=O)O)OC,4.849882427353232,?,0E-15,,,,14.1292,4.849882427353232,4.849882427353232,0.13929035,1,4.849882427353232,4.849882427353232,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13279720,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4c(cc(cc4)C(=O)O)C,5.273460238,?,0E-14,,,,5.3277,5.273460238,5.273460238,0.13929035,1,5.273460238,5.273460238,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13279730,Clc2cnc1[nH]c(nc1c2Nc3c(cc(c(c3)C)C)N)-c4ccc(cc4)OC,4.682335647511777,?,0E-15,,,,20.7809,4.682335647511777,4.682335647511777,0.13929035,1,4.682335647511777,4.682335647511777,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13279740,[S@](=O)(C)c1c(nc(nc1)Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13279742,Fc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)CCO)C)-c4c[nH]c5c4cccc5,4.644951320966824,0.1062359592664140,0.212093436,,,,22.6489816,4.644951320966824,"4.6522700324135, 4.747338683195176, 4.535245247291795",0.13929035,3,4.535245247291795,4.747338683195176,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13279807,n21ncc(c1nc(cc2NC3COC3)Nc4cc(c(cc4)C5CC5)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13279838,Clc1c(cccc1)CNc2nc(ncc2SC)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13279849,n1(ncc(c1)Nc2nc(c(cn2)C#N)-c3c[nH]c4c3cccc4)C5CCN(CC5)C,6.507017819694778,0.06305282,0.089170154,,,,0.3111588661761062,6.507017819694778,"6.551602896542232, 6.462432742847325",0.13929035,2,6.462432742847325,6.551602896542232,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13279852,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3c(c(ccc3)/C=C/4\SC(=O)NC4=O)N5C[C@@H](CCC5)NC(=O)OC(C)(C)C,5.865058289,?,0E-14,,,,1.3644,5.865058289,5.865058289,0.13929035,1,5.865058289,5.865058289,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13279868,n1(nc(c(c1C)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)C)C5CCN(CC5)CCO,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13280185,N1(CCN(CC1)c2nc(cnc2)-c3ccc(cc3)C(=O)O)C,4.679301326901907,?,0E-15,,,,20.9266,4.679301326901907,4.679301326901907,0.13929035,1,4.679301326901907,4.679301326901907,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13280283,FC(F)(F)c1nn(cc1)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)CCOC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13280534,N1(CCOCC1)c2nc(cnc2)-c3ccc(cc3)C(=O)O,4.761989043511531,?,0E-15,,,,17.2986,4.761989043511531,4.761989043511531,0.13929035,1,4.761989043511531,4.761989043511531,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13280630,N1(CCNCC1)c2nc(cnc2)-c3ccc(cc3)C(=O)O,4.949353484,?,0E-14,,,,11.2369,4.949353484,4.949353484,0.13929035,1,4.949353484,4.949353484,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13281973,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13282048,FC(F)(F)c1nn(cc1Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)C5CCNCC5,5.402963335022346,?,0E-16,,,,3.954,5.402963335022346,5.4029633350223465,0.13929035,1,5.4029633350223465,5.4029633350223465,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13282049,Clc1c(nc(nc1)Nc2cn(nc2OCC)CC3CCNCC3)-c4c[nH]c5c4cccc5,4.751763776654721,0.031521257,0.044577789,,,,17.71072025582246,4.751763776654721,"4.729474882401228, 4.7740526709082145",0.13929035,2,4.729474882401228,4.7740526709082145,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13282140,n1(nnc2c1CCN(C2)C(=O)c3cc(ccc3)OC4=NNC(=O)c5c4cccc5)C6CC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13282215,n1(ncc2c1cccc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,24.4972,4.610883552126968,-10,1.304666673,UNMARKED,24
+AZ13282241,Clc1c(ccc(c1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13282242,Clc1c(ccc(c1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)C(=O)O,6.07852162,?,0E-14,,,,0.8346,6.07852162,6.07852162,0.13929035,1,6.07852162,6.07852162,,,,,0.203537606,,,,29,0.2371,6.625068446021812,,,,,,,,,,25.9618,4.5856652,-10,1.304666673,UNMARKED,29
+AZ13282259,n21nc(cc(c1ncc2)NC3CC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13282262,n1(c2c(cc1)cccc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.661593313664434,?,0E-15,,,,21.7975,4.661593313664434,4.661593313664434,0.13929035,1,4.661593313664434,4.661593313664434,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13282271,Clc1c(nc(nc1)Nc2c(ccc(c2)N3C[C@@H](CC3)N)OC)-c4c[nH]c5c4cccc5,6.233874720006042,0.1618704262444712,0.228919352,,,,0.5836134337041943,6.233874720006042,"6.348334396077065, 6.11941504393502",0.13929035,2,6.119415044,6.348334396077065,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13282278,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OC)-c4c5n(nc4)CCCC5,5.694756142493992,?,0E-16,,,,2.0195,5.694756142493992,5.6947561424939925,0.13929035,1,5.6947561424939925,5.6947561424939925,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13282366,Brc1c(nc(nc1)Nc2ccc(cc2)OC)Nc3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13282369,Fc1c(cc(c(c1)C)NC(=O)C)Nc3nc2n(ncc2C#N)c(c3)NC4CCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13282372,N(c1ncc(cn1)-c2ccc(cc2)C(=O)O)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13282373,Clc2cnc1[nH]c(nc1c2NC3CCN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13282996,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4c(cccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13283039,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13283157,Fc1c(nc(nc1)Nc2cn(nc2OCC)CC3CCNCC3)-c4c[nH]c5c4cccc5,4.676055232,?,0E-14,,,,21.0836,4.676055232,4.676055232,0.13929035,1,4.676055232,4.676055232,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13283300,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(ccc(c3)N4CCN(CC4)C(=O)CNC)OC)cccc5,4.914690246365788,0.125754617,0.3352796489551045,,,,12.17053735386965,4.914690246365788,"4.713873755503646, 5.0491534044587505, 4.945892767862612, 4.972625925619682, 4.891905378384249",0.13929035,5,4.713873755503646,5.0491534044587505,,,,,0.203537606,,,,36,,,,,,,,,,,,>29.99999999999998,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13283334,Brc2n1nc(cc(c1nc2)NC3CC3)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
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+AZ13283508,FC(F)(F)c1nn(cc1Nc2nc(c(cn2)F)-c3c[nH]c4c3cccc4)C5CCNCC5,5.479280715250215,?,0E-15,,,,3.3168,5.479280715250215,5.479280715250215,0.13929035,1,5.479280715250215,5.479280715250215,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13283512,Clc1c(nc(nc1)Nc2cn(nc2)C3CCN(CC3)C)-c4n(c5c(c4)ccc(c5)Cl)C,4.579649767679467,?,0E-15,,,,26.3239,4.579649767679467,4.579649767679467,0.13929035,1,4.579649767679467,4.579649767679467,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13283517,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13283526,Fc1c(nc(nc1)Nc2cn(nc2OCC)C3CCNCC3)-c4c[nH]c5c4cccc5,4.784907298377315,?,0E-15,,,,16.4094,4.784907298377315,4.784907298377315,0.13929035,1,4.784907298377315,4.784907298377315,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13283527,Fc1c(nc(nc1)Nc2cn(nc2OCC)[C@H]3CNCCC3)-c4c[nH]c5c4cccc5,5.416960004993965,?,0E-15,,,,3.8286,5.416960004993965,5.416960004993965,0.13929035,1,5.416960004993965,5.416960004993965,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13283655,n1(c2c(cc1)cc(cc2)CN(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.857297754262384,?,0E-15,,,,1.389,5.857297754262384,5.857297754262384,0.13929035,1,5.857297754262384,5.857297754262384,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13283675,Clc1c(cccc1)COc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13283705,n21nc(cc(c1ncc2-c3cc(ccc3)C(=O)NC)NC4CC4)-c5ccc(cc5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13283873,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)-c5[nH]nnn5,5.463252226110248,?,0E-15,,,,3.4415,5.463252226110248,5.463252226110248,0.13929035,1,5.463252226110248,5.463252226110248,,,,,0.203537606,,,,30,1.4708,5.832446378803176,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13283877,n21ncc(c1nc(cc2NC3CCC3)Nc4cc(c(cc4)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13283891,S(=O)(=O)(C)c1ccc(cc1)-c2nc(ccn2)-c3cn(c4cnccc43)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13283895,Fc4cc1c(n(cc1)-c2nc(cnc2)-c3ccc(cc3)C(=O)O)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13283983,n1(nc(c(c1C)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)C)C6CC5NC(COC5)C6,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13284228,Clc1c(nc(nc1)Nc2n(nc3c2CN(C3)C(=O)CNC)C)-c4c[nH]c5c4cccc5,5.735701752809784,?,0E-15,,,,1.8378,5.735701752809784,5.735701752809784,0.13929035,1,5.735701752809784,5.735701752809784,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13284675,FC(F)(F)c2cc1n(ccc1cc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.535465743699056,?,0E-15,,,,2.9143,5.535465743699056,5.535465743699056,0.13929035,1,5.535465743699056,5.535465743699056,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285040,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285062,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C)NC(=O)C)C#N)Nc4noc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13285065,Clc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4cc(c(cc4)OC)OC,5.008614434045793,0.097278295,0.185648229,,,,9.803599611931261,5.008614434045793,"5.118238851595041, 4.932590622985049, 4.975013827557288",0.13929035,3,4.932590622985049,5.118238851595041,,,,,0.203537606,,,,28,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285067,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13285119,n1(cncc1)-c2nc(cnc2)-c3ccc(cc3)C(=O)O,4.720951636,?,0E-14,,,,19.0129,4.720951636,4.720951636,0.13929035,1,4.720951636,4.720951636,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13285120,n1(c2c(cc1)ccc(c2)C(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.342475667981281,?,0E-15,,,,4.5449,5.342475667981281,5.342475667981281,0.13929035,1,5.342475667981281,5.342475667981281,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13285122,n1(c2c(cc1)ccc(c2)C#N)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.285418791160469,?,0E-15,,,,5.183,5.285418791160469,5.285418791160469,0.13929035,1,5.285418791160469,5.285418791160469,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13285146,n1(c2c(cc1)cc(cc2)CN)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,6.454816631784594,?,0E-15,,,,0.3509,6.454816631784594,6.454816631784594,0.13929035,1,6.454816631784594,6.454816631784594,,,,,0.203537606,,,,26,,,,,,,,,,,,9.5289,5.020957230684114,-10,1.304666673,UNMARKED,26
+AZ13285156,N1(C[C@@H](CC1)NC(=O)C)C(=O)c2nc(cnc2N)-c3ccc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13285157,N1(C[C@@H](CCC1)N)C(=O)c2nc(cnc2N)-c3ccc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13285195,Clc2cnc1[nH]c(nc1c2NCCC3(CCN(CC3)C)O)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13285196,n1(c2c(cc1)cc(cc2)-c3ccncc3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,5.360882219857892,?,0E-15,,,,4.3563,5.360882219857892,5.360882219857892,0.13929035,1,5.360882219857892,5.360882219857892,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13285203,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)CCO)-c4c(ccc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13285304,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)C(=O)[C@H](O)C)C)-c4c5n(nc4)CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13285386,n1(ncc2c1ccc(c2)NC3CCCC3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,5.436376546309968,?,0E-15,,,,3.6612,5.436376546309968,5.436376546309968,0.13929035,1,5.436376546309968,5.436376546309968,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13285389,n1(nc2c(c1)cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.583925609077606,?,0E-15,,,,26.066,4.583925609077606,4.583925609077606,0.13929035,1,4.583925609077606,4.583925609077606,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285391,n1(ncc2c1ccc(c2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.250526504373544,?,0E-15,,,,5.6166,5.250526504373544,5.250526504373544,0.13929035,1,5.250526504373544,5.250526504373544,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285401,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)C(=O)CO)C)-c4c5n(nc4)CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13285409,n2(c1c(nccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)C)OC)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13285422,Brc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13285429,N1(CCOCC1)c2cc(ccc2)Nc3ncc(cn3)-c4ccc(cc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285430,Brc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)C(=O)O,5.023301624551849,?,0E-15,,,,9.4776,5.023301624551849,5.023301624551849,0.13929035,1,5.023301624551849,5.023301624551849,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13285431,Fc1ccc(cc1)Nc2nc(c(cn2)-c3ccc(cc3)C(=O)O)Nc4ccc(cc4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13285491,n1(nc(c(c1)Nc2ncc(cn2)-c3ccc(cc3)C(=O)O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13285494,Clc1c(nc(nc1)Nc2c(n(nc2C)C3CCN(CC3)CCO)C)-c4c5n(nc4)CCCC5,4.720200780509542,?,0E-15,,,,19.0458,4.720200780509542,4.720200780509542,0.13929035,1,4.720200780509542,4.720200780509542,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13285495,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)C)OC)-c4c5n(nc4)CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13285504,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(c(ccc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13285505,n1(c3c(c(c1)-c2oncc2C)cccc3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13285609,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cccc4OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13285702,N(c1ncc(nc1)-c2ccc(cc2)C(=O)O)c3cc(c(c(c3)OC)OC)OC,4.774050089624796,?,0E-16,,,,16.8248,4.774050089624796,4.7740500896247955,0.13929035,1,4.7740500896247955,4.7740500896247955,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13287087,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C(=O)NCCN(C)C)NC5COC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13287093,FC(F)(F)c1ccc(cc1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13287170,Clc1c(nc(nc1)Nc2c(n(nc2C)C4CC3NC(COC3)C4)C)-c5c[nH]c6c5cccc6,4.827894406294754,0.050930281,0.072026294,,,,14.86296974362796,4.827894406294754,"4.791881259261723, 4.863907553327785",0.13929035,2,4.791881259261723,4.863907553327785,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13287178,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)CCCC5,5.398689813546113,?,0E-15,,,,3.9931,5.398689813546113,5.398689813546113,0.13929035,1,5.398689813546113,5.398689813546113,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13287179,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4n5c(nc4)CCCC5,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13287249,N1(CCN(CC1)C(=O)c2nc(cnc2N)-c3ccc(cc3)C(=O)O)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13287264,Clc2cnc1[nH]c(nc1c2NC[C@@H]3NCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13287270,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)OCC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13287382,N1(C[C@H](CC1)N)C(=O)c2nc(cnc2N)-c3ccc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13287387,FC(F)(F)c1cc(c(cc1)N2C[C@@H](CCC2)NC(=O)OC(C)(C)C)/C=C/3\SC(=O)NC3=O,5.074172425375258,?,0E-15,,,,8.43,5.074172425375258,5.074172425375258,0.13929035,1,5.074172425375258,5.074172425375258,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13287412,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)-c4c[nH]c5c4cccc5,6.536405597812999,?,0E-15,,,,0.2908,6.536405597812999,6.536405597812999,0.13929035,1,6.536405597812999,6.536405597812999,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13287419,Clc1c(nc(nc1)Nc2c(ccc(c2)C3=CCNCC3)OC)-c4c[nH]c5c4cccc5,7.044312249686494,?,0E-15,,,,0.0903,7.044312249686494,7.044312249686494,0.13929035,1,7.044312249686494,7.044312249686494,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13287449,Fc1c(ccc(c1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)C(=O)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13287450,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C(=O)NCCN(C)C)NC(CO)CO)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13287459,Clc1c(cccc1)COc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13287552,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CNC)OC)-c4c5n(nc4)CCCC5,4.650497125369201,?,0E-15,,,,22.3616,4.650497125369201,4.650497125369201,0.13929035,1,4.650497125369201,4.650497125369201,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13287559,FC(F)(F)c1cc(c(cc1)N2C[C@@H](CCC2)N)/C=C/3\SC(=O)NC3=O,8.152467867477051,0.1158636626506163,0.218495108,,,,0.007039343,8.152467867477051,"8.2839966563652, 8.10790539730952, 8.065501548756432",0.13929035,3,8.065501548756432,8.283996656,,,,,0.203537606,,,,25,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.4605184446558628,6.336752970783434,-10,1.304666673,UNMARKED,25
+AZ13287643,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)CCCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289251,n1(nccc1)-c2nc(cnc2)-c3ccc(cc3)C(=O)O,4.947390694121344,?,0E-15,,,,11.2878,4.947390694121344,4.947390694121344,0.13929035,1,4.947390694121344,4.947390694121344,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13289281,n1(c2c(cc1)ccc(c2)N)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.165700127110589,?,0E-15,,,,6.8281,5.165700127110589,5.165700127110589,0.13929035,1,5.165700127110589,5.165700127110589,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13289284,n2(c1c(cncc1)cc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.265752387257745,?,0E-15,,,,5.4231,5.265752387257745,5.265752387257745,0.13929035,1,5.265752387257745,5.265752387257745,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13289285,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4c(cccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289286,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289287,Brc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289288,Brc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4c(cccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289289,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)NCc3ccccc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289290,Clc1c(cccc1)CNc2nc(ncc2C)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289345,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CNC)OC)-c4c5n(nc4)CCCC5,5.139171068968244,?,0E-15,,,,7.2582,5.139171068968244,5.139171068968244,0.13929035,1,5.139171068968244,5.139171068968244,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289400,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3CCN(CC3)C)OC)-c4c[nH]c5c4cccc5,5.502627984,?,0E-14,,,,3.1432,5.502627984,5.502627984,0.13929035,1,5.502627984,5.502627984,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289414,Fc1c(cc(cc1)N2CCNCC2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,6.402853512166304,?,0E-15,,,,0.3955,6.402853512166304,6.402853512166304,0.13929035,1,6.402853512166304,6.402853512166304,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13289445,Clc1c(cccc1)CNc2nc(ncc2OC)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13289446,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)OC)NCc3ccccc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289447,FC(F)(F)c1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)NCc4ccccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13289448,Clc1c(cccc1)CNc2nc(ncc2SC)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13289449,Brc1c(cccc1)CN(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289450,Brc1c(cccc1)CN(C)c2nc(ncc2F)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.623806413115715,?,0E-15,,,,23.779,4.623806413115715,4.623806413115715,0.13929035,1,4.623806413115715,4.623806413115715,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13289453,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)NS(=O)(=O)C)C)Nc4cc(cc(c4)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13289470,Fc1c(cc(cc1)C2=CCNCC2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,6.908684840302777,?,0E-15,,,,0.1234,6.908684840302777,6.908684840302777,0.13929035,1,6.908684840302777,6.908684840302777,,,,,0.203537606,,,,30,,,,,,,,,,,,8.8371,5.053690230533008,-10,1.304666673,UNMARKED,30
+AZ13289471,Brc1cc(c(cc1)C)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.754825522601025,?,0E-15,,,,17.5863,4.754825522601025,4.754825522601025,0.13929035,1,4.754825522601025,4.754825522601025,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13289472,Clc2cnc1[nH]c(nc1c2NC[C@H]3CN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13289477,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(c(ccc4F)Cl)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13289490,N1[C@@H](CCC1)C4=Nc2c(oc3c2cccc3)C(=O)N4,4.918559761032782,0.027755353,0.039251997,,,,12.06258089796707,4.918559761032782,"4.898933762508039, 4.938185759557525",0.13929035,2,4.898933762508039,4.938185759557525,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13289492,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)C)-c4c[nH]c5c4cccc5,5.766606655609417,0.013850213,0.019587159,,,,1.711564792813874,5.766606655609417,"5.776400235350306, 5.7568130758685285",0.13929035,2,5.7568130758685285,5.776400235350306,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13289513,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)CCCC5,4.598501237050828,?,0E-15,,,,25.2057,4.598501237050828,4.598501237050828,0.13929035,1,4.598501237050828,4.598501237050828,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13289581,n21ncc(c1CCCC2)-c3nc(ncc3C)Nc4c(cc5c(c4)N(CC5)C(=O)CN(C)C)OC,4.522878745280337,?,0E-15,,,,>30.00000000000002,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,3,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13289642,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5C(C5)CN7C(=O)c6c(cccc6)C7=O)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13289655,Clc1c(nc(nc1)Nc2c(ccc(c2)C3CCNCC3)OC)-c4c[nH]c5c4cccc5,5.855033005924214,0.055174446,0.07802845,,,,1.396262242560473,5.855033005924214,"5.89404723076302, 5.8160187810854085",0.13929035,2,5.8160187810854085,5.894047231,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13289656,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3c(ccc(c3)C4CCNCC4)OC)cccc5,5.326730205581212,?,0E-15,,,,4.7127,5.326730205581212,5.326730205581212,0.13929035,1,5.326730205581212,5.326730205581212,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13289735,n21ncc(c1CCCC2)-c3nc(ncc3C)Nc4c(cc5c(c4)N(CC5)C(=O)CNC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13289885,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OC)-c4n5c(nc4)CCCC5,4.884336244756577,?,0E-15,,,,13.0516,4.884336244756577,4.884336244756577,0.13929035,1,4.884336244756577,4.884336244756577,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13289889,Fc1cc(cc(c1)N[C@@H](C)c2c3c(cc(c2)C(=O)N(C)C)C(=O)C=C(O3)N4CCOCC4)F,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13289894,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)OCCOC)-c4c[nH]c5c4cccc5,4.970696946844623,0.2299794192898709,0.325240014,,,,10.69801132126901,4.970696946844623,"5.133316953757835, 4.808076939931411",0.13929035,2,4.808076939931411,5.133316953757835,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13289896,Fc1cc(cc(c1)N[C@H](C)c2c3c(cc(c2)C(=O)N(C)C)C(=O)C=C(O3)N4CCOCC4)F,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13289905,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5C(C5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13289919,Fc1c(cc(cc1)C2CCNCC2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5,5.980857791232682,0.2734970623457637,0.386783255,,,,1.045062366560006,5.980857791232682,"6.174249418651972, 5.787466163813393",0.13929035,2,5.787466163813393,6.174249418651972,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13290351,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C)NC(=O)C)C#N)Nc4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13290465,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)Cl)-c4c[nH]c5c4cccc5,6.746778874327963,0.088147095,0.124658817,,,,0.1791517792264425,6.746778874327963,"6.684449465578095, 6.809108283077831",0.13929035,2,6.684449465578095,6.809108283077831,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13290517,[nH]1c4c(c(c1)-c2nc(cnc2)-c3ccc(cc3)C(=O)O)cccc4,5.485040725891277,?,0E-15,,,,3.2731,5.485040725891277,5.485040725891277,0.13929035,1,5.485040725891277,5.485040725891277,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13290518,Brc1c(nc(nc1)Nc2cc(ccc2)N3CCOCC3)Nc4c(cccc4)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13290521,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ncc(cc4)C(=O)O,6.203009609454314,?,0E-16,,,,0.6266,6.203009609454314,6.2030096094543135,0.13929035,1,6.2030096094543135,6.2030096094543135,,,,,0.203537606,,,,28,,,,,,,,,,,,6.9135,5.160302032819798,-10,1.304666673,UNMARKED,28
+AZ13290522,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cnc(cc4)C(=O)O,5.476357568278621,?,0E-15,,,,3.3392,5.476357568278621,5.476357568278621,0.13929035,1,5.476357568278621,5.476357568278621,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13290621,Brc1c(nc(nc1)Nc2cc(ccc2)N3CCOCC3)Nc4c(cccc4)C(=O)O,4.988285802,?,0E-14,,,,10.2734,4.988285802,4.988285802,0.13929035,1,4.988285802,4.988285802,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13290660,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13290661,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(ccc4)C,5.174911581699785,?,0E-15,,,,6.6848,5.174911581699785,5.174911581699785,0.13929035,1,5.174911581699785,5.174911581699785,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13290662,Brc1ccc(cc1)Nc2nc(ncc2F)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,5.894932851189877,?,0E-15,,,,1.2737,5.894932851189877,5.894932851189877,0.13929035,1,5.894932851189877,5.894932851189877,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13290663,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(c(cc4)F)Cl,5.111556526291858,?,0E-15,,,,7.7347,5.111556526291858,5.111556526291858,0.13929035,1,5.111556526291858,5.111556526291858,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13290664,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)C)F,4.631092341168932,?,0E-15,,,,23.3834,4.631092341168932,4.631092341168932,0.13929035,1,4.631092341168932,4.631092341168932,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13292118,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C)NC(=O)C)C#N)NC4COC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13292137,Clc2cnc1[nH]c(nc1c2NCCC3CCN(CC3)C)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13292146,N(c1nc(ccn1)C(=C)OCC)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13292164,[nH]1c2c(cc1)ccc(c2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.084188756194941,?,0E-15,,,,8.2378,5.084188756194941,5.084188756194941,0.13929035,1,5.084188756194941,5.084188756194941,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13292180,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C)NC(=O)C)C#N)Nc4nn(cc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13292189,FCC[C@H]1CNC(=O)c2c1[nH]c(c2)-c3nc(ncc3)N,4.772567389744538,0.1216360715277075,0.224276889,,,,16.88233874862037,4.772567389744538,"4.857501035388919, 4.826976987040247, 4.633224146804449",0.13929035,3,4.633224146804449,4.857501035388919,,,,,0.203537606,,,,20,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13292212,Brc1c(nc(nc1)NC2CC2)Nc3c(cccc3)C(=O)O,4.564072858498829,?,0E-15,,,,27.2852,4.564072858498829,4.564072858498829,0.13929035,1,4.564072858498829,4.564072858498829,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13292255,FCC[C@@H]1CNC(=O)c2c1[nH]c(c2)-c3nc(ncc3)N,4.627183444321736,0.1073337235926353,0.214430539,,,,>23.59481386784512,<4.627183444321736,"4.621362303877862, 4.73730928380701, <4.522878745280337",0.13929035,3,<4.522878745280337,4.737309284,,,,,0.203537606,,,,20,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13292535,n1(c2c(cc1)ccc(c2)N3CCOCC3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,5.248359134661376,?,0E-15,,,,5.6447,5.248359134661376,5.248359134661376,0.13929035,1,5.248359134661376,5.248359134661376,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13292642,n21ncc(c1nc(cc2NC3CC3)Nc4cc(cc(c4)CCCN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13292747,N1(C[C@@H](CC1)NC(=O)C)C(=O)c2c(ncc(c2)-c3ccc(cc3)C(=O)O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13292749,N1(C[C@H](CC1)NC(=O)C)C(=O)c2nc(cnc2N)-c3ccc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13292767,Clc1c(nc(nc1)Nc2c(ccc(c2)[C@H]3OCCNC3)OC)-c4c[nH]c5c4cccc5,6.490723081440549,0.2463848512780664,0.3484407982407195,,,,0.3230553358172559,6.490723081440549,"6.316502682320189, 6.6649434805609085",0.13929035,2,6.316502682320189,6.6649434805609085,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13292803,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,5.815875602243588,0.028508304,0.04031683,,,,1.528003671461558,5.815875602243588,"5.836034017045116, 5.79571718744206",0.13929035,2,5.795717187,5.836034017045116,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13292964,FC(F)(F)c1ccc(cc1)-c2nc(sc2NC(=O)c3sc(nc3C)Cl)-c4c(cccc4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13292986,n21ncc(c1nc(cc2NC3CCC3)Nc4cc(c(cc4)N(CCN(C)C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13292993,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C4CC4)NC(=O)C)C#N)NC5COC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13292995,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCCC3)OC)-c4c[nH]c5c4cccc5,6.238147955737528,0.001062789,0.001503011,,,,0.5778991347977603,6.238147955737528,"6.238899461041858, 6.237396450433197",0.13929035,2,6.237396450433197,6.238899461041858,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13293074,Clc1c(nc(nc1)Nc2c(ccc(c2)CN[C@H](CO)C)OC)-c3c[nH]c4c3cccc4,5.375769486144546,?,0E-15,,,,4.2095,5.375769486144546,5.375769486144546,0.13929035,1,5.375769486144546,5.375769486144546,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13293076,Clc1c(nc(nc1)Nc2c(ccc(c2)CNCC3CCOCC3)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13293077,Clc1c(nc(nc1)Nc2c(ccc(c2)CN(CC#C)C)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13293078,Clc1c(nc(nc1)Nc2c(ccc(c2)CNCCC3CCCC3)OC)-c4c[nH]c5c4cccc5,5.080587158994266,?,0E-15,,,,8.3064,5.080587158994266,5.080587158994266,0.13929035,1,5.080587158994266,5.080587158994266,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13293169,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OCC)-c4c[nH]c5c4cccc5,5.714827866118058,0.4277910331885986,0.604987881,,,,1.928289044723327,5.714827866118058,"5.412333925619601, 6.017321806616516",0.13929035,2,5.412333925619601,6.017321806616516,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13295003,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13295008,Clc2cnc1[nH]c(nc1c2NCCC3CCN(CC3)CC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13295010,Clc2cnc1[nH]c(nc1c2NCC3(CCN(CC3)C)O)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13295011,Clc4cc1c(oc2c1N=C(NC2=O)[C@H]3NCCC3)cc4,6.545002783,?,0E-14,,,,0.2851,6.545002783,6.545002783,0.13929035,1,6.545002783,6.545002783,,,,,0.203537606,,,,20,,,,,,,,,,,,22.3177,4.651350564607997,-10,1.304666673,UNMARKED,20
+AZ13295012,Brc4cc1c(oc2c1N=C(NC2=O)[C@H]3NCCC3)cc4,6.713580995377299,0.112317177,0.496231159,,,,0.193383317,6.713580995377299,"6.840132152907433, 6.629116983222394, 6.542723813938674, 6.665144310382709, 6.753747687700678, 6.653842697767992, 6.634886568372423, 6.7121982700697735, 6.6637404479858064, 6.626720106722504, 6.762959208620809, 6.636012170251509, 6.744004273277598, 6.634137784597445, 6.828858848971618, 6.810509686300633, 6.84043280676638, 6.654626269440912, 6.775985188627136, 6.635073966210024, 6.839831707041488, 6.42712839779952, 6.923359556329658, 6.824198367151721, 6.7801536139756395",0.13929035,25,6.427128398,6.923359556329658,,,,,0.203537606,,,,20,,,,,,,,,,,,10.60175985900936,4.974622037224125,-10,1.304666673,UNMARKED,20
+AZ13295013,Brc2cc1c(oc(c1N)C(=O)N)cc2,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,14,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,14
+AZ13295014,Brc3cc1c(oc(c1NC(=O)[C@H]2NCCC2)C(=O)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13295015,Clc3cc1c(oc(c1NC(=O)[C@H]2NCCC2)C(=O)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13295163,Fc2c(n1ncc(c1nc2Nc3c(cc(c(c3)NC(=O)C)C)F)C#N)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13295274,n1(c2c(cc1)cc(cc2)C(=O)N)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.896521266560682,?,0E-15,,,,12.6905,4.896521266560682,4.896521266560682,0.13929035,1,4.896521266560682,4.896521266560682,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13295303,n1(c2c(cc1)ccc(c2)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.727838016269949,?,0E-15,,,,18.7138,4.727838016269949,4.727838016269949,0.13929035,1,4.727838016269949,4.727838016269949,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13295305,n1(c2c(cc1)ccc(c2)OC)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,4.916830637619176,0.1417325875989377,0.2004401476126505,,,,12.11070324134813,4.916830637619176,"4.8166105638128505, 5.017050711425501",0.13929035,2,4.8166105638128505,5.017050711425501,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13296208,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3=O)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13296674,n21c(ncc1C#N)c(ncc2C3=CNC(=O)C=C3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13298090,Brc4cc1c(oc2c1N=C(NC2=O)[C@H]3N(CCC3)C(=O)OC(C)(C)C)cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13298146,Clc4cc1c(oc2c1N=C(NC2=O)[C@@H]3NCCC3)cc4,6.475733731233022,?,0E-15,,,,0.3344,6.475733731233022,6.475733731233022,0.13929035,1,6.475733731233022,6.475733731233022,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13298273,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN)NC(=O)C)C#N,4.525993687097705,0.006965222,0.015574709,,,,>29.78559725442946,<4.525993687097705,"<4.522878745280337, <4.522878745280337, <4.522878745280337, 4.538453454367176, <4.522878745280337",0.13929035,5,<4.522878745280337,4.538453454367176,,,,,0.203537606,,,,31,,,,,,,,,,,,>29.99999999999998,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13298274,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,14.196,4.847834009324445,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13298377,n1c(cncc1-c2ccccc2)-c3ccc(cc3)C(=O)O,4.963131670018945,?,0E-15,,,,10.886,4.963131670018945,4.963131670018945,0.13929035,1,4.963131670018945,4.963131670018945,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13298405,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)N(CCN(C)C)C)NC(=O)C)C#N)Nc4noc(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13299452,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)CNC(=O)C,5.741410602438539,?,0E-15,,,,1.8138,5.741410602438539,5.741410602438539,0.13929035,1,5.741410602438539,5.741410602438539,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13299456,Fc1c(ccc(c1)C(=O)O)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,6.646660904688695,?,0E-15,,,,0.2256,6.646660904688695,6.646660904688695,0.13929035,1,6.646660904688695,6.646660904688695,,,,,0.203537606,,,,29,0.091652174,7.037857231211373,,,,,,,,,,2.8105,5.551216410371043,-10,1.304666673,UNMARKED,29
+AZ13299457,Fc1c(ccc(c1)C(=O)OC)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13299479,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4nccc5[nH]ccc54,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13299510,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)CCO)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13299511,n1(c2c(cc1)ccc(c2)NCC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.63727255,?,0E-13,,,,2.3053,5.63727255,5.63727255,0.13929035,1,5.63727255,5.63727255,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13299515,Brc1cc(cc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)OC,5.555845863121635,?,0E-15,,,,2.7807,5.555845863121635,5.555845863121635,0.13929035,1,5.555845863121635,5.555845863121635,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13299518,Clc1c(nc(nc1)Nc2c4c(cc(c2)N3CCNCC3)CCO4)-c5c[nH]c6c5cccc6,5.471456079191303,?,0E-15,,,,3.3771,5.471456079191303,5.471456079191303,0.13929035,1,5.471456079191303,5.471456079191303,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13300363,Clc1c(nc(nc1)Nc2onc(c2)C3CCNCC3)-c4c[nH]c5c4cccc5,6.409046764812015,?,0E-15,,,,0.3899,6.409046764812015,6.409046764812015,0.13929035,1,6.409046764812015,6.409046764812015,,,,,0.203537606,,,,28,,,,,,,,,,,,20.0332,4.698249673205622,-10,1.304666673,UNMARKED,28
+AZ13300530,n1(c2c(cc1)ccc(c2)NC(=O)C(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.384134081331445,?,0E-15,,,,4.1292,5.384134081331445,5.384134081331445,0.13929035,1,5.384134081331445,5.384134081331445,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13300569,n21ncc(c1nc(cc2NC3CC3)NCC4=CNC(=O)C=C4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13300893,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13300941,N([C@@H]1CC[C@H](CC1)N)c2nc(nc3c2cc(c(c3)OC)OC)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13300947,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl,6.104106445015803,0.1304182868840881,0.2785546655109835,,,,0.7868529094283173,6.104106445015803,"5.9286335632408695, 6.081183609639621, 6.207188228751853, 6.19942037843087",0.13929035,4,5.9286335632408695,6.207188228751853,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13300951,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NC4CCN(CC4)C5CC5)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13301089,n1(c2c(cc1)ccc(c2)-c3ccccc3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,5.518299451378126,?,0E-15,,,,3.0318,5.518299451378126,5.518299451378126,0.13929035,1,5.518299451378126,5.518299451378126,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13308107,n1(c2c(cc1)ccc(c2)NC(C)C)-c3nc(cnc3)C(=O)Nc4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13308109,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)N(CCN)C)NC(=O)C)C#N,5.835453615334452,0.026881582,0.038016298,,,,1.460650745387138,5.835453615334452,"5.854461764287767, 5.816445466381138",0.13929035,2,5.816445466381138,5.854461764287767,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13308372,Fc1c(c(ccc1Nc2nc(ncc2C)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13308373,Brc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(c(c(cc4)F)Cl)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13308374,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(c(c(cc4)F)Cl)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13308375,Fc1c(c(ccc1Nc2nc(ncc2OC)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13308408,S(=O)(=O)(C)c1ccc(cc1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13308410,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)CO,4.862829521323682,?,0E-16,,,,13.7142,4.862829521323682,4.8628295213236825,0.13929035,1,4.8628295213236825,4.8628295213236825,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13308416,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCC3)-c4cc(c(cc4)OC)OC,4.771536690356252,0.050878739,0.071953403,,,,16.92245273002705,4.771536690356252,"4.73555998865579, 4.8075133920567135",0.13929035,2,4.735559989,4.8075133920567135,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13308473,Clc1c(nc(nc1)Nc2c(ccc(c2)CNC[C@H]3COCCC3)OC)-c4c[nH]c5c4cccc5,4.706633440961020,0.01931612,0.027317119,,,,19.65018117982631,4.706633440961020,"4.6929748812813274, 4.720292000640713",0.13929035,2,4.6929748812813274,4.720292000640713,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13308477,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3C[C@@H](CCC3)C)OC)-c4c[nH]c5c4cccc5,4.863615360442174,0.022690164,0.032088738,,,,13.68940712156666,4.863615360442174,"4.879659729429844, 4.8475709914545035",0.13929035,2,4.8475709914545035,4.879659729429844,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13308478,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3C[C@@H](CC3)O)OC)-c4c[nH]c5c4cccc5,5.151723922779092,0.003845485,0.005438337,,,,7.051411786302088,5.151723922779092,"5.149004754379652, 5.154443091178532",0.13929035,2,5.149004754379652,5.154443091178532,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13308481,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3C[C@@H](CC3)OC)OC)-c4c[nH]c5c4cccc5,4.929739708641252,0.062556226,0.088467863,,,,11.75601932628558,4.929739708641252,"4.973973639991752, 4.885505777290752",0.13929035,2,4.885505777290752,4.973973639991752,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13308482,Clc1c(nc(nc1)Nc2c(ccc(c2)CNCCO)OC)-c3c[nH]c4c3cccc4,5.195740049234424,0.036462812,0.051566203,,,,6.371767945397886,5.195740049234424,"5.2215231508392135, 5.169956947629635",0.13929035,2,5.169956947629635,5.2215231508392135,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13308483,n21ncc(c1nc(cc2Nc3noc(c3)C)Nc4cc(c(cc4)N(CCN)C)NC(=O)C)C#N,4.732184494005530,0.168592431,0.238425702,,,,18.52744386039261,4.732184494005530,"4.612971642817152, 4.851397345193907",0.13929035,2,4.612971642817152,4.851397345193907,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13309106,Clc1c(nc(nc1)Nc2c(ccc(c2)CNC[C@H](O)c3ccccc3)OC)-c4c[nH]c5c4cccc5,4.523460755333358,0.000823087,0.00116402,,,,>29.95982309694101,<4.523460755333358,"4.524042765386378, <4.522878745280337",0.13929035,2,<4.522878745280337,4.524042765386378,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13309589,Clc1c(nc(nc1)Nc2c(c(cc(c2)C3=CCNCC3)C(=O)CCOC)O)-c4c[nH]c5c4cccc5,6.967884475742169,0.299691744,0.4238281295443805,,,,0.1076751596237498,6.967884475742169,"6.7559704109699785, 7.179798540514359",0.13929035,2,6.7559704109699785,7.179798540514359,,,,,0.203537606,,,,36,,,,,,,,,,,,>20.81006967792275,<4.681726465646772,-10,1.304666673,UNMARKED,36
+AZ13309595,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3C[C@@H](CC3)C)OC)-c4c[nH]c5c4cccc5,5.175789803675270,0.007167008,0.01013568,,,,6.671295784178663,5.175789803675270,"5.17072196390085, 5.1808576434496905",0.13929035,2,5.170721964,5.1808576434496905,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13309596,FC1(CN(CCC1)Cc2cc(c(cc2)OC)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13309597,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3CCOCCC3)OC)-c4c[nH]c5c4cccc5,4.767990421167494,0.070367877,0.099515207,,,,17.06120018902539,4.767990421167494,"4.817748024451446, 4.718232817883542",0.13929035,2,4.718232817883542,4.817748024451446,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13309598,Clc1c(nc(nc1)Nc2c(ccc(c2)CNCCOC)OC)-c3c[nH]c4c3cccc4,4.867836256783783,0.1865454957309063,0.26381517,,,,13.55700459393593,4.867836256783783,"4.999743841814913, 4.735928671752653",0.13929035,2,4.735928671752653,4.999743841814913,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13309671,N(c1ncc(cn1)C(=O)Nc2ccncc2)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309672,N(c1ncc(cn1)C(=O)Nc2cnccc2)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309673,N(c1ncc(nc1)C(=O)Nc2cnccc2)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309758,n1(c2c(cc1)ccc(c2)NC(C)C)-c3nc(cnc3)C(=O)Nc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309769,N1(CCOCC1)c2cc(ccc2)Nc3ncc(cn3)C(=O)Nc4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309770,N1(CCOCC1)c2cc(ccc2)Nc3ncc(cn3)C(=O)Nc4cnccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309772,Fc1c(cc(cc1)C)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13309781,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)OC)C,4.542184811239822,0.0273029,0.038612132,,,,>28.69559199598433,<4.542184811239822,"<4.522878745280337, 4.561490877199307",0.13929035,2,<4.522878745280337,4.561490877199307,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309783,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc5c(cc4)OCCO5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13309786,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309797,Clc2cnc1[nH]c(nc1c2NC[C@H]3NCCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309798,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)N5Cc4c(cccc4Cl)C5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13309799,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCCC3)-c4cc(c(cc4)OC)OC,4.780943617630637,0.051190034,0.072393641,,,,16.55984938095754,4.780943617630637,"4.7447467973026125, 4.817140437958661",0.13929035,2,4.7447467973026125,4.817140437958661,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13309821,Clc2cnc1[nH]c(nc1c2N[C@@H]3CNCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13309932,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)N(CCN)C)NC(=O)C)C#N)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13309957,FC(F)(F)[C@H](O)c1ccc(cc1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13310017,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)C(=O)Nc4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13310018,n1(nc2c(c1)ccc(c2)NC(C)C)-c3nc(cnc3)C(=O)Nc4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13310023,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(c(c(cc4)OC)OC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13311817,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OCCOC)-c4c[nH]c5c4cccc5,5.166437319036621,0.1299131301912954,0.255912247,,,,6.816519493,5.166437319036621,"5.192377039583424, 5.025511335152171, 5.281423582374267",0.13929035,3,5.025511335152171,5.281423582374267,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13312013,[nH]1c4c(c(c1)-c2nc(cnc2)C(=O)Nc3ccncc3)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13312029,Clc1cc(ccc1)CNc2c(cncc2)-c3ncc(cc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13312222,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)-c3cc(ccc3)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13312225,N(c1ncc(nc1)C(=O)Nc2ccncc2)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13312238,Clc1ccc(cc1)[C@H](Nc3c2nc(ccc2ncc3C(=O)N)C4=CNC(=O)N=C4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13312318,Fc1c(cc(cc1)Cl)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.920536083707324,0.021687696,0.030671034,,,,12.00781300986987,4.920536083707324,"4.905200566829553, 4.935871600585094",0.13929035,2,4.905200566829553,4.935871600585094,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13312329,Clc1c(nc(nc1)Nc2c(cnc(c2)N3CCNCC3)OC)-c4c[nH]c5c4cccc5,6.529720625657489,0.1082799842335406,0.282529924,,,,0.2953108300726775,6.529720625657489,"6.496481687275925, 6.592949185195749, 6.362210170637771, 6.644740094472621, 6.552221990705379",0.13929035,5,6.362210170637771,6.644740094472621,,,,,0.203537606,,,,31,,,,,,,,,,,,>29.99999999999998,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13312330,S(C)c1ccc(cc1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13312334,[S@](=O)(C)c1ccc(cc1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C,5.379114730668086,?,0E-15,,,,4.1772,5.379114730668086,5.379114730668086,0.13929035,1,5.379114730668086,5.379114730668086,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13312605,n1(ncc2c1cc(cc2)-c3ccncc3)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,5.408212171354405,?,0E-15,,,,3.9065,5.408212171354405,5.408212171354405,0.13929035,1,5.408212171354405,5.408212171354405,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13312619,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)C4=CC=CNC4=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13312620,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(nccc4)NCC5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13313389,Fc1nc(c(c(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)F)NCC5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13314090,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)N5CCNCC5)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13314123,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)N)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13314194,Fc1c(cc(c(c1)C2CC2)NC(=O)C)Nc4nc3n(ncc3C#N)c(c4)NC5COC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13314263,n2(c1c(c(cc(c1)NC(C)C)C#N)cc2)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.792204114795291,?,0E-15,,,,1.6136,5.792204114795291,5.792204114795291,0.13929035,1,5.792204114795291,5.792204114795291,,,,,0.203537606,,,,30,,,,,,,,,,,,10.5849,4.975313240587728,-10,1.304666673,UNMARKED,30
+AZ13314388,[nH]1c4c(c(c1)-c2cncc(c2)-c3ccc(cc3)C(=O)O)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13314397,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13314398,Fc1cc(c(cc1)C)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13314399,Fc1cc(c(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13314400,Brc1cc(c(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13314540,S4/C(=C\c1c(c(ccc1)-c2n(ncc2)C)N3C[C@@H](CCC3)N)/C(=O)NC4=O,7.281498311132726,?,0E-15,,,,0.0523,7.281498311132726,7.281498311132726,0.13929035,1,7.281498311132726,7.281498311132726,,,,,0.203537606,,,,27,,,,,,,,,,,,2.2446,5.648861041418152,-10,1.304666673,UNMARKED,27
+AZ13314546,Fc1ncc(cc1)-c2c(c(ccc2)/C=C/3\SC(=O)NC3=O)N4C[C@@H](CCC4)N,8.130768280269024,?,0E-15,,,,0.0074,8.130768280269024,8.130768280269024,0.13929035,1,8.130768280269024,8.130768280269024,,,,,0.203537606,,,,28,,,,,,,,,,,,0.1911,6.718739312944988,-10,1.304666673,UNMARKED,28
+AZ13314665,Fc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13314677,Clc1c2c(ccc1)CN(C2)c3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.596761051023083,?,0E-15,,,,25.3069,4.596761051023083,4.596761051023083,0.13929035,1,4.596761051023083,4.596761051023083,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13314681,Clc1nc(ccn1)Nc2c(cc(cc2)Cl)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13315186,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)C)N4CCN(CC4)C,5.017254016952458,?,0E-15,,,,9.6105,5.017254016952458,5.017254016952458,0.13929035,1,5.017254016952458,5.017254016952458,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13315187,Brc1ccc(cc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,5.351366811010032,?,0E-15,,,,4.4528,5.351366811010032,5.351366811010032,0.13929035,1,5.351366811010032,5.351366811010032,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13315188,Fc1c(cc(cc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)Cl,4.951209396498270,0.021982279,0.031087638,,,,11.18898272945311,4.951209396498270,"4.935665577642503, 4.966753215354038",0.13929035,2,4.935665577642503,4.966753215354038,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13315189,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)CO)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13315190,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3)C(=O)O)N4CCN(CC4)C,6.544660283890708,0.1594096703866469,0.309190257,,,,0.2853249278441201,6.544660283890708,"6.412513534589036, 6.499763525174361, 6.721703791908726",0.13929035,3,6.412513534589036,6.721703791908726,,,,,0.203537606,,,,34,,,,,,,,,,,,11.84911370771933,4.926314132881038,-10,1.304666673,UNMARKED,34
+AZ13315194,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCNCC3)OCCO)-c4c[nH]c5c4cccc5,5.996018408791520,0.1507190347801010,0.213148903,,,,1.009210106964848,5.996018408791520,"5.889443957244619, 6.10259286033842",0.13929035,2,5.889443957244619,6.10259286,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13315215,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13315216,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)-c4c[nH]c5c4cccc5,6.536874526505588,0.1579898885731374,0.223431443,,,,0.2904861786729276,6.536874526505588,"6.425158804936616, 6.648590248074561",0.13929035,2,6.425158804936616,6.648590248074561,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13315218,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCN(CC5)C,5.320830978989984,0.1760498982255253,0.248972154,,,,4.777151571805107,5.320830978989984,"5.196344902127513, 5.445317055852454",0.13929035,2,5.196344902127513,5.445317055852454,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13315219,S(=O)(=O)(C)c1cc(ccc1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13315231,Clc2cnc1[nH]c(nc1c2NC3CC(CCC3)N)-c4cc(c(cc4)OC)OC,5.111972226642584,?,0E-16,,,,7.7273,5.111972226642584,5.1119722266425835,0.13929035,1,5.1119722266425835,5.1119722266425835,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13315233,Clc2cnc1[nH]c(nc1c2N[C@@H]3CC[C@H](CC3)N)-c4cc(c(cc4)OC)OC,4.955107617,?,0E-14,,,,11.089,4.955107617,4.955107617,0.13929035,1,4.955107617,4.955107617,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13315241,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3ccc(cc3)OCCN4CCOCC4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13316754,s1c(c(cc1)-c3nc2n(ncc2C#N)c(c3)NC4CC4)C5=CNC(=O)C=C5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,7.5586,5.121558636850519,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13317164,Clc2cnc1[nH]c(nc1c2N3CCN(CC3)CCO)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13317168,Clc2cnc1[nH]c(nc1c2N3CCNCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13317381,n1(ncc(c1)C(=O)N)-c2ncnc3[nH]ccc32,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13317411,Clc1c(nc(nc1)Nc2cncc(c2)S(=O)(=O)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13317414,Clc1c(nc(nc1)Nc2cncc(c2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13317430,Brc3cc1c(ncnc1N[C@@H]2CC[C@H](CC2)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13317444,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3ccc(cc3)N4CCN(CC4)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13317445,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3ccc(cc3)OCCN4CCOCC4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13317571,FC1(CCN(CC1)Cc2cc(c(cc2)OC)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13317768,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)Cl)C,4.573897200002072,?,0E-16,,,,26.6749,4.573897200002072,4.5738972000020715,0.13929035,1,4.5738972000020715,4.5738972000020715,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13317789,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cnncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ13320469,n21nc(cc(c1ncc2C#N)NC3CC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)C,4.707110675130368,?,0E-15,,,,19.6286,4.707110675130368,4.707110675130368,0.13929035,1,4.707110675130368,4.707110675130368,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13320471,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C(C)C)S(=O)(=O)C)Nc4cc(ccc4)CO,4.531890562661744,?,0E-16,,,,29.3839,4.531890562661744,4.5318905626617445,0.13929035,1,4.5318905626617445,4.5318905626617445,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13320475,n21nc(cc(c1ncc2C#N)NC3CC3)Nc4cc(c(cc4)N(CCNC(=O)OC(C)(C)C)C)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13320535,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(c(cc4)Cl)CO,5.400411649790799,?,0E-15,,,,3.9773,5.400411649790799,5.400411649790799,0.13929035,1,5.400411649790799,5.400411649790799,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13320544,Clc2cnc1[nH]c(nc1c2NC[C@H](O)CN)-c3cc(c(cc3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13320545,Clc2cnc1[nH]c(nc1c2NC3CCNCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13320546,Clc2cnc1[nH]c(nc1c2NCCN)-c3cc(c(cc3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13320547,Clc2cnc1[nH]c(nc1c2NCCCN)-c3cc(c(cc3)OC)OC,4.544929670166934,?,0E-15,,,,28.5148,4.544929670166934,4.544929670166934,0.13929035,1,4.544929670166934,4.544929670166934,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13320699,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)OC)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13320739,Fc1c(ncc(c1)F)[C@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)OC)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13320926,n1(ncc(c1)-c2ccc(cc2)C4=Nc3c(cccc3CO)C(=O)N4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13320929,N2C(=Nc1c(cccc1CO)C2=O)c3ccc(cc3)-c4ccncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13320950,Fc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13320951,Fc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13320952,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N(C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13320954,Clc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)N(C)C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13320958,Clc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)NC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13320959,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)NC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13320964,Brc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13320965,Brc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13321020,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCNCC5,5.668937299399848,?,0E-15,,,,2.1432,5.668937299399848,5.668937299399848,0.13929035,1,5.668937299399848,5.668937299399848,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13321034,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3C[C@](CCC3)(O)C)OC)-c4c[nH]c5c4cccc5,4.726117137,?,0E-14,,,,18.7881,4.726117137,4.726117137,0.13929035,1,4.726117137,4.726117137,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13321035,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3CCC(CC3)(C)C)OC)-c4c[nH]c5c4cccc5,4.570305845081694,?,0E-15,,,,26.8964,4.570305845081694,4.570305845081694,0.13929035,1,4.570305845081694,4.570305845081694,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13321036,Clc1c(nc(nc1)Nc2c(ccc(c2)CN[C@@H]3[C@@H](CCC3)O)OC)-c4c[nH]c5c4cccc5,5.195649266973224,?,0E-16,,,,6.3731,5.195649266973224,5.1956492669732235,0.13929035,1,5.1956492669732235,5.1956492669732235,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13321037,Clc1c(nc(nc1)Nc2c(ccc(c2)CNC[C@@H](O)C)OC)-c3c[nH]c4c3cccc4,4.973311512134798,?,0E-15,,,,10.6338,4.973311512134798,4.973311512134798,0.13929035,1,4.973311512134798,4.973311512134798,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13321038,Clc1c(nc(nc1)Nc2c(ccc(c2)CNCc3cnccc3)OC)-c4c[nH]c5c4cccc5,4.876406400068257,?,0E-15,,,,13.2921,4.876406400068257,4.876406400068257,0.13929035,1,4.876406400068257,4.876406400068257,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13321039,Clc1c(nc(nc1)Nc2c(ccc(c2)CN3CCOCC3)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13321059,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c5c(ccc4)OCO5,4.547263147313442,?,0E-15,,,,28.362,4.547263147313442,4.547263147313442,0.13929035,1,4.547263147313442,4.547263147313442,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13321060,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cc(c(c4)OC)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13322177,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13322218,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@@H](CC5)N)NC(=O)C)C#N,4.572957554934727,0.070822132,0.100157619,,,,>26.73267663366316,<4.572957554934727,"4.623036364589117, <4.522878745280337",0.13929035,2,<4.522878745280337,4.623036364589117,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322254,FC1(CN[C@@H](C1)C4=Nc2c(oc3c2cc(cc3)Cl)C(=O)N4)F,5.741650107480678,?,0E-15,,,,1.8128,5.741650107480678,5.741650107480678,0.13929035,1,5.741650107480678,5.741650107480678,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13322255,Brc4cc1c(oc2c1N=C(NC2=O)[C@@H]3NC[C@H](C3)F)cc4,6.467245621007502,?,0E-15,,,,0.341,6.467245621007502,6.467245621007502,0.13929035,1,6.467245621007502,6.467245621007502,,,,,0.203537606,,,,21,,,,,,,,,,,,22.1792,4.654054123,-10,1.304666673,UNMARKED,21
+AZ13322261,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@H](CC5)N)NC(=O)C)C#N,4.657492989105923,0.1903732893067424,0.269228488,,,,>22.00427231243969,<4.657492989105923,"4.792107232931509, <4.522878745280337",0.13929035,2,<4.522878745280337,4.792107232931509,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322272,Fc1c(ncc(c1)F)[C@@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)OCC)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322278,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)NS(=O)(=O)C)CC)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13322397,Fc1c(ncc(c1)F)[C@H](Nc2nc(nc(n2)Nc3n[nH]c(c3)OCC)N4CCOCC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322441,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)OC)N4CCN(CC4)C,4.771567718326326,0.2164766972698949,0.394885381,,,,>16.92124375634088,<4.771567718326326,"4.874060283311839, <4.522878745280337, 4.917764126386802",0.13929035,3,<4.522878745280337,4.917764126386802,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13322453,n1(nc(c(c1)Nc2ncnc(c2)-c3c[nH]c4cnccc43)OC)C5CCNCC5,4.650499067517584,?,0E-15,,,,22.3615,4.650499067517584,4.650499067517584,0.13929035,1,4.650499067517584,4.650499067517584,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13322483,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(c(c(c3)OC)OC)OC)-c4[nH]nnn4,5.549519945,?,0E-14,,,,2.8215,5.549519945,5.549519945,0.13929035,1,5.549519945,5.549519945,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322502,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C4=CNC5=CNC(=O)C=C54,4.864600172680069,?,0E-15,,,,13.6584,4.864600172680069,4.864600172680069,0.13929035,1,4.864600172680069,4.864600172680069,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322503,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN)CC)NC(=O)C)C#N,5.467959418156523,?,0E-15,,,,3.4044,5.467959418156523,5.467959418156523,0.13929035,1,5.467959418156523,5.467959418156523,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322504,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C4=CNC5=CC(=O)NC=C54,4.771412308790884,?,0E-15,,,,16.9273,4.771412308790884,4.771412308790884,0.13929035,1,4.771412308790884,4.771412308790884,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322509,Fc1c(ccc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13322528,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C)OC)-c4c[nH]c5c4cccc5,5.021148694434118,?,0E-16,,,,9.5247,5.021148694434118,5.0211486944341175,0.13929035,1,5.0211486944341175,5.0211486944341175,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322531,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)CN)OC)-c4c[nH]c5c4cccc5,4.930887148612879,?,0E-15,,,,11.725,4.930887148612879,4.930887148612879,0.13929035,1,4.930887148612879,4.930887148612879,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322656,n1(nc(c(c1)Nc2ncnc(c2)-c3c[nH]c4c3cccc4)OC)C5CCN(CC5)C(=O)N,5.398526702,?,0E-14,,,,3.9946,5.398526702,5.398526702,0.13929035,1,5.398526702,5.398526702,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13322664,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(cc(cc4)S(=O)(=O)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13322765,N1CCC(CC1)C3=Nc2c(cccc2OC)C(=O)N3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ13322770,N2N=C(c1c(cccc1)C2=O)Nc3cc(ccc3)C(=O)N4[C@H](CN(CC4)c5ncc(cc5)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322775,N2N=C(c1c(cccc1)C2=O)Oc3cc(ccc3)C(=O)N4[C@H](CN(CC4)c5ncc(cc5)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322810,Fc1c(ccc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)C,4.523543724676708,?,0E-15,,,,29.9541,4.523543724676708,4.523543724676708,0.13929035,1,4.523543724676708,4.523543724676708,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13322818,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3ccc(c4)OC)N5CCN(CC5)C,6.445874418486987,?,0E-15,,,,0.3582,6.445874418486987,6.445874418486987,0.13929035,1,6.445874418486987,6.445874418486987,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322884,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(ccc4)[C@H](O)C,4.807170599481048,?,0E-15,,,,15.5894,4.807170599481048,4.807170599481048,0.13929035,1,4.807170599481048,4.807170599481048,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13322902,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)[S@](=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13322933,Fc1c(cccc1)C(=O)NCCNc3c2nc([nH]c2ncc3Cl)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13322938,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3ccc(cc3)OCCN4CCOCC4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13323013,Fc1c(cc(cc1)C)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.629041187,?,0E-14,,,,23.4941,4.629041187,4.629041187,0.13929035,1,4.629041187,4.629041187,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13323014,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCN(CC5)C(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13323015,Clc2cnc1[nH]c(nc1c2NCC3(CCNCC3)O)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13323017,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3)C#N)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13323904,n1(nc(c(c1)N(C)c2ncnc(c2)-c3cn(c4cnccc43)C)OC)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324018,Clc1cc(c(cc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C(=O)N,5.042263449,?,0E-14,,,,9.0727,5.042263449,5.042263449,0.13929035,1,5.042263449,5.042263449,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13324042,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)CO)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13324198,Fc1c(cc(cc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)CO,4.582647759738965,0.097272628,0.172010749,,,,>26.1428084168171,<4.582647759738965,"<4.522878745280337, 4.69488949427411, 4.530175039662449",0.13929035,3,<4.522878745280337,4.694889494,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324199,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)COC)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324348,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cc5c(cc4)N(C=C(C5=O)C(=O)O)CCOC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13324382,Clc2cnc1[nH]c(nc1c2NCCNC(=O)C3CCCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13324383,Fc1c(cccc1)C(=O)NCCCNc3c2nc([nH]c2ncc3Cl)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324387,Clc2cnc1[nH]c(nc1c2NCCCNS(=O)(=O)C3CC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324388,Clc2cnc1[nH]c(nc1c2N[C@H]3CN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13324389,Clc2cnc1[nH]c(nc1c2NCCCNC(=O)C3CCCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324468,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13324469,Clc1c(nc(nc1)Nc2ccc(cc2)S(=O)(=O)N)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13324477,N(c1nc(ccn1)Nc2c(cccc2)C(=O)N)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13324478,N1(CCN(CC1)c2ccc(cc2)Nc3nc(ccn3)Nc4c(cccc4)C(=O)N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13324479,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3)C(=O)N)N4CCN(CC4)C,4.792688848563866,?,0E-16,,,,16.118,4.792688848563866,4.7926888485638655,0.13929035,1,4.7926888485638655,4.7926888485638655,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324480,N1(CCOCC1)CCOc2ccc(cc2)Nc3nc(ccn3)Nc4c(cccc4)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13324494,n21ncc(c1nc(cc2NC3COC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13324532,Clc1c(nc(nc1)Nc2ccc(cc2)NC(=O)C=C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13324567,[N+](=O)([O-])c1c(nc(cc1)Cl)Nc2n[nH]c(c2)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13324570,Clc1nc(ccn1)Nc2c(cccc2)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13324571,Clc1nc(ccn1)Nc2c(ccc(c2)Cl)-c3[nH]nnn3,6.272702797196413,?,0E-15,,,,0.5337,6.272702797196413,6.272702797196413,0.13929035,1,6.272702797196413,6.272702797196413,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13324575,Clc2cnc1[nH]c(nc1c2NCCNS(=O)(=O)C3CC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13324576,Clc2cnc1[nH]c(nc1c2NC3CCN(CC3)S(=O)(=O)C4CC4)-c5cc(c(cc5)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324577,Clc2cnc1[nH]c(nc1c2NCC3(CCN(CC3)C)OC)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324580,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3ccncc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324581,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(c(ccc3)C)C)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324582,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3)C)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13324583,Fc1c(c(ccc1)C)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324584,Fc1c(c(ccc1)F)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324585,Fc1cc(c(cc1)Cl)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324586,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3ncnc4sccc43)N5CCN(CC5)C,4.993174690269723,?,0E-15,,,,10.1584,4.993174690269723,4.993174690269723,0.13929035,1,4.993174690269723,4.993174690269723,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324587,Fc1cncc(c1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13324588,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3ncccc3CO)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324589,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3nnccc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324590,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cncnc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324591,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cnncc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324592,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3ncncc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324593,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cnccc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13324594,Fc1c(c(ccc1)Cl)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13324595,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc(ccc3)C(=O)N)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324600,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ncc(cc3)F)Nc4n[nH]c(c4)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13324601,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cn(nc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13324605,[N+](=O)([O-])c1c(nc(cc1)N[C@@H](CO)c2ncc(cc2)F)Nc3n[nH]c(c3)C,4.524793717138500,0.002708179,0.003829944,,,,>29.86800964242512,<4.524793717138500,"<4.522878745280337, 4.5267086889966635",0.13929035,2,<4.522878745280337,4.5267086889966635,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13324611,Fc1c(cc(cc1)N(C)c2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)S(=O)(=O)N)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13324612,Clc1cnc5c(c1Nc2nc(ncc2)Nc3cc(cc(c3)N4CCOCC4)S(=O)(=O)N)OCO5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13326318,Clc1c(nc(nc1)Nc2c(cc(cc2)NC(=O)C=C)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13326337,N1(CCC(CC1)C3=Nc2c(cccc2OC)C(=O)N3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13326341,Fc1c(cc(c(c1)C2CCNCC2)NC(=O)C)Nc4nc3n(ncc3C#N)c(c4)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13326344,Fc1cc(c(cc1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13326399,Fc2c(nc1n(cnc1c2)[C@H](CO)c3ncc(cc3)F)Nc4n[nH]c(c4)C5CC5,4.820619235528696,0.058240581,0.082364619,,,,15.11404686310056,4.820619235528696,"4.779436926038333, 4.861801545019058",0.13929035,2,4.779436926038333,4.861801545019058,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13326591,Fc1cncc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13326595,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4ncncc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13326597,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c[nH]c5c4cccc5,5.407406868437248,0.2284851254854397,0.615331958,,,,3.913750459038167,5.407406868437248,"5.431786538402919, 5.408812916929543, 5.601747411816118, 5.695229511476741, 5.2269672782445635, 5.079897553753604",0.13929035,6,5.079897553753604,5.695229511476741,,,,,0.203537606,,,,34,,,,,,,,,,,,>29.99999999999991,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13326600,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)CO)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13326601,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)COC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13326636,Brc1cc(c(cc1)F)Nc2nc(ccn2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13326935,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)C4CC4)NC(=O)C)C#N)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13326968,Clc1cc(c(cc1)-c2[nH]nnn2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,6.117931055563852,?,0E-15,,,,0.7622,6.117931055563852,6.117931055563852,0.13929035,1,6.117931055563852,6.117931055563852,,,,,0.203537606,,,,32,,,,,,,,,,,,23.5958,4.627165293604114,-10,1.304666673,UNMARKED,32
+AZ13327910,[N+](=O)([O-])c1c(nc(c(c1)F)Nc2ncn(c2)C)N[C@@H](C)c3ncc(cc3)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13328370,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13328371,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4c(cccc4)C(=O)O,5.576377355,?,0E-14,,,,2.6523,5.576377355,5.576377355,0.13929035,1,5.576377355,5.576377355,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13328374,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3nccnc3)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13328375,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3C)CO)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13328376,S(=O)(=O)(N)c1cc(ccc1)Nc2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13328410,n2(c1cnccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CCC5)C)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13328411,n2(c1cnccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCC(CC5)C(=O)N)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13328413,n2(c1cnccc1c(c2)-c3nc(ncc3)Nc4c(cc(cc4)N5CCN(CC5)CCO)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13328499,[N+](=O)([O-])c1c(nc(c(c1)F)Nc2n[nH]c(c2)OCC)N[C@@H](C)c3ncc(cn3)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13328559,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(cccc4)C(=O)N,6.662940273679475,?,0E-15,,,,0.2173,6.662940273679475,6.662940273679475,0.13929035,1,6.662940273679475,6.662940273679475,,,,,0.203537606,,,,35,,,,,,,,,,,,29.7524,4.526477995827324,-10,1.304666673,UNMARKED,35
+AZ13328575,Fc1c(c(ccc1)Nc2nc(nc3[nH]ccc32)Nc4c(cc5c(c4)N(CC5)C(=O)CN(C)C)OC)C(=O)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13328581,Clc1cc(c(cc1)-c2[nH]nnn2)Nc3nc(ncc3)Nc4ccc(cc4)N5CCN(CC5)C,6.830031826003108,?,0E-15,,,,0.1479,6.830031826003108,6.830031826003108,0.13929035,1,6.830031826003108,6.830031826003108,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13328583,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4c(nccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13328594,Clc1c(cccc1)-c2sc3c(c2)N=C(NC3=O)[C@H]4NCCC4,4.831072559810074,?,0E-15,,,,14.7546,4.831072559810074,4.831072559810074,0.13929035,1,4.831072559810074,4.831072559810074,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13328599,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)CO)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13328600,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(ccc(c4)COCC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13328601,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(cc(c4)CO)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13328606,N1(CCN(CC1)c2ccc(cc2)Nc3nc(ccn3)Nc4c(cccc4)C(=O)O)C,4.795204671923572,?,0E-15,,,,16.0249,4.795204671923572,4.795204671923572,0.13929035,1,4.795204671923572,4.795204671923572,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13328607,N(c1nc(ccn1)Nc2c(cccc2)C(=O)O)c3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13328625,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCCC3)-c4cc(c(cc4)OC)OC,5.087990624413021,?,0E-15,,,,8.166,5.087990624413021,5.087990624413021,0.13929035,1,5.087990624413021,5.087990624413021,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13328626,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCCC3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13328737,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)C(=O)O,5.147617611596031,?,0E-15,,,,7.1184,5.147617611596031,5.147617611596031,0.13929035,1,5.147617611596031,5.147617611596031,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13328795,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3)F)Nc4ncn(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13328796,Clc1c(cccc1)CSc2nc(cc(n2)C)Nc3c(cccc3)C(=O)O,5.197677902142576,?,0E-15,,,,6.3434,5.197677902142576,5.197677902142576,0.13929035,1,5.197677902142576,5.197677902142576,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13328797,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cn3)F)Nc4n[nH]c(c4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13328917,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ncc(cc3F)F)Nc4n[nH]c(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13328923,Fc1c(cc(cc1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13328929,Fc2c(nc1n(cnc1c2)[C@H](C)c3ncc(cc3F)F)Nc4n[nH]c(c4)C,5.050044315178806,?,0E-15,,,,8.9116,5.050044315178806,5.050044315178806,0.13929035,1,5.050044315178806,5.050044315178806,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13328961,N2N=C(c1c(cccc1)C2=O)N(CC)c3cc(ccc3)C(=O)N4[C@H](CN(CC4)c5ncc(cc5)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13328975,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3cc(cc(c3)C#N)N4CCNCC4)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13328980,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(c(cc4)NCC5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13328985,Fc1c(ccc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13329097,S(=O)(=O)(N1CCN(CC1)C)c2cc(cc(c2)N)Nc3nc(ccn3)-c4c[nH]c5c4cccc5,4.579282015671208,?,0E-16,,,,26.3462,4.579282015671208,4.5792820156712075,0.13929035,1,4.5792820156712075,4.5792820156712075,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13329108,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NC4CCN(CC4)CCO)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13330842,Fc1c(ncc(c1)F)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)OCC)CO,4.578947516454948,?,0E-15,,,,26.3665,4.578947516454948,4.578947516454948,0.13929035,1,4.578947516454948,4.578947516454948,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13330843,Fc1c(ncc(c1)F)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13330845,Fc1c(ncc(c1)F)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C5CC5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13330859,Clc1c(nc(nc1)Nc2cc(ccc2)NC(=O)C=C)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13330900,[N+](=O)([O-])c1c(nc(c(c1)F)Nc2ncn(c2)C)N[C@@H](C)c3ccc(cc3)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13331081,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C)OC)N4CCc5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13331110,N2C(=Nc1c(cc(c(c1)OC)OC)C2=O)CN(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ13331123,Fc1c(ncc(c1)F)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)OC)CO,4.796678767531255,?,0E-15,,,,15.9706,4.796678767531255,4.796678767531255,0.13929035,1,4.796678767531255,4.796678767531255,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13331125,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4CO)N5CCN(CC5)C,5.303250564798377,?,0E-15,,,,4.9745,5.303250564798377,5.303250564798377,0.13929035,1,5.303250564798377,5.303250564798377,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13331128,Fc1c(cc(cc1)C2=CCNCC2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5,6.153168247176743,?,0E-15,,,,0.7028,6.153168247176743,6.153168247176743,0.13929035,1,6.153168247176743,6.153168247176743,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13331131,N(c1c(cc(cc1)NC(=O)c2cc(c(cc2)O)OC)C#Cc3cnccc3)C(=O)c4ccccc4,4.835275475830104,?,0E-16,,,,14.6125,4.835275475830104,4.8352754758301035,0.13929035,1,4.8352754758301035,4.8352754758301035,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13331168,Clc3cc1c(oc(c1OC[C@H]2NCCC2)C(=O)N)cc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13331385,Fc1c(nc(nc1)Nc2cc(cc(c2)N)S(=O)(=O)N3CCN(CC3)C)Nc4cc(ccc4)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13331386,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cc5c(cc4)N(C=C(C5=O)C(=O)O)CCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13331397,Fc1c(c(ccc1Nc2nc(ncc2)Nc3cc(cc(c3)N)S(=O)(=O)N4CCN(CC4)C)F)Cl,5.550598747003779,?,0E-15,,,,2.8145,5.550598747003779,5.550598747003779,0.13929035,1,5.550598747003779,5.550598747003779,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13331402,n1(cncc1)-c2ncc(cc2-c3ccc(cc3)C#Cc4cnc(cc4)CN5CCN(CC5)C)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13331404,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cnc(c(c4)C(=O)NOC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13331411,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(cccc4)C(=O)O,6.558776325757387,?,0E-15,,,,0.2762,6.558776325757387,6.558776325757387,0.13929035,1,6.558776325757387,6.558776325757387,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13331412,Clc1c(nc(nc1)Nc2c(ccc(c2)NC(=O)C=C)OC)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13331413,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3ccc(c4)CO)N5CCN(CC5)C,5.370142065321738,?,0E-15,,,,4.2644,5.370142065321738,5.370142065321738,0.13929035,1,5.370142065321738,5.370142065321738,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13331431,Fc2c(nc1n(cnc1c2)[C@@H](C)c3ccc(cc3)F)Nc4ncn(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13331432,Clc1c(cccc1)-c2c(cccc2)-c3sc4c(c3)N=C(NC4=O)[C@H]5NCCC5,4.903096935759244,?,0E-15,,,,12.4998,4.903096935759244,4.903096935759244,0.13929035,1,4.903096935759244,4.903096935759244,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13331485,Clc2cnc1[nH]c(nc1c2NC[C@H]3CNCC3)-c4cc(c(cc4)OC)OC,4.634697379,?,0E-14,,,,23.1901,4.634697379,4.634697379,0.13929035,1,4.634697379,4.634697379,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13332349,Clc1c(nc(nc1)Nc2ccc(cc2)OCCN3CCOCC3)Nc4c(cccc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13332426,Fc2cc1[nH]cc(c1cc2)-c3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,5.681560995799808,?,0E-15,,,,2.0818,5.681560995799808,5.681560995799808,0.13929035,1,5.681560995799808,5.681560995799808,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13332507,FC(F)(F)Oc1ccc(cc1)-c2c(c(ccc2)C(=O)Nc3cnc(cc3)N4C[C@H](O[C@H](C4)C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13332538,Fc2c(n1ncc(c1nc2Nc3c(cc(c(c3)NC(=O)C)C4CC4)F)C#N)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13332543,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4c(cccc4)-c5[nH]nnn5,6.575608445589722,?,0E-15,,,,0.2657,6.575608445589722,6.575608445589722,0.13929035,1,6.575608445589722,6.575608445589722,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13332640,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3cc(cc(c3)C(=O)N)N4CCNCC4)cccc5,5.534542789424287,?,0E-15,,,,2.9205,5.534542789424287,5.534542789424287,0.13929035,1,5.534542789424287,5.534542789424287,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13332644,N1(CCOCC1)CCOc2ccc(cc2)Nc3nc(ccn3)Nc4c(cccc4)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13332649,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cnc5c(c4)C(=O)C(=CN5[C@H](CO)C(C)(C)C)C(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,44,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,44
+AZ13332662,FC(F)(F)c1c(nc(nc1)Nc2cc(ccc2)NC(=O)C=C)Nc3c(cccc3)C(=O)NC,4.815876645760329,?,0E-15,,,,15.28,4.815876645760329,4.815876645760329,0.13929035,1,4.815876645760329,4.815876645760329,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13334147,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ncc(cc3F)F)Nc4n[nH]c(c4)OCC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13334209,Fc1c(cc(cc1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13334210,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3ccc(c4)C#N)N5CCN(CC5)C,5.401242312699744,?,0E-15,,,,3.9697,5.401242312699744,5.401242312699744,0.13929035,1,5.401242312699744,5.401242312699744,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13334221,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4nn(cc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
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+AZ13334231,Clc1c(nc(nc1)Nc2ccc(cc2)NC(=O)/C=C/CN(C)C)-c3c[nH]c4c3cccc4,4.820574609219383,?,0E-15,,,,15.1156,4.820574609219383,4.820574609219383,0.13929035,1,4.820574609219383,4.820574609219383,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13334236,FC(F)(F)c1nn(cc1)-c3c2c([nH]c(c2)C(=O)NCC)ncc3-c4cnc5c(c4)C(=O)C(=CN5[C@H](CO)CC(C)C)C(=O)O,4.597637150688778,?,0E-16,,,,25.2559,4.597637150688778,4.5976371506887785,0.13929035,1,4.5976371506887785,4.5976371506887785,,,,,0.203537606,,,,44,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,44
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+AZ13334759,N(CCc1ncccc1)c2nc5c(c(n2)Nc3ccc(cc3)NC(=O)c4ncccc4)cc(c(c5)O)OC,5.012642140016947,?,0E-15,,,,9.7131,5.012642140016947,5.012642140016947,0.13929035,1,5.012642140016947,5.012642140016947,,,,,0.203537606,,,,38,,,,,,,,,,,,23.7463,4.624404049818663,-10,1.304666673,UNMARKED,38
+AZ13334781,Clc1cc(c(cc1)-c2[nH]nnn2)Nc3nc(ncc3)Nc4ccc(cc4)OCCN5CCOCC5,6.11650891,?,0E-14,,,,0.7647,6.11650891,6.11650891,0.13929035,1,6.11650891,6.11650891,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13335069,Fc1cnc(nc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
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+AZ13335077,Fc1cnc(cc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13335079,Clc2cnc1[nH]c(nc1c2NC[C@@H]3CC[C@H](CC3)N)-c4cc(c(cc4)OC)OC,5.928744122318704,?,0E-16,,,,1.1783,5.928744122318704,5.9287441223187045,0.13929035,1,5.9287441223187045,5.9287441223187045,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13335080,Clc2cnc1[nH]c(nc1c2NCCCCN)-c3cc(c(cc3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13335176,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)[C@@H]4[C@H](C4)CN)NC(=O)C)C#N)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13335182,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4c(cccc4)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13335183,Clc1c(nc(nc1)Nc2ccc(cc2)OCCN3CCOCC3)Nc4c(cccc4)-c5[nH]nnn5,5.860593229558208,?,0E-15,,,,1.3785,5.860593229558208,5.860593229558208,0.13929035,1,5.860593229558208,5.860593229558208,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13335184,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(cccc4)-c5[nH]nnn5,8.119186407719209,?,0E-15,,,,0.0076,8.119186407719209,8.119186407719209,0.13929035,1,8.119186407719209,8.119186407719209,,,,,0.203537606,,,,37,<0.003420526275297414,>8.465907069126918,,,,,,,,,,1.2961,5.887361489381507,-10,1.304666673,UNMARKED,37
+AZ13335206,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)-c4[nH]nnn4,6.007004901568658,?,0E-15,,,,0.984,6.007004901568658,6.007004901568658,0.13929035,1,6.007004901568658,6.007004901568658,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13335211,n21ncc(c1nc(cc2NC3CC3)Nc4cnc(c(c4)NC(=O)C)C5CC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13335232,Fc1c(ncc(c1)-c2sccc2-c4nc3n(ncc3C#N)c(c4)NC5CC5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13335234,Clc3nn1c(ncc1C(=O)Nc2ccncc2)c(c3)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13335236,Fc1cnc(cc1)[C@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C5CC5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13335245,Fc2c(n1ncc(c1nc2Nc3cnc(c(c3)NC(=O)C)C4CC4)C#N)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13335328,Fc1cnc(cc1)[C@@H](Nc3nc2n(cnc2cc3)-c4n[nH]c(c4)C5CC5)CO,5.570263865073967,?,0E-15,,,,2.6899,5.570263865073967,5.570263865073967,0.13929035,1,5.570263865073967,5.570263865073967,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13335333,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)[C@H]4[C@@H](C4)CN)NC(=O)C)C#N)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13335371,Clc1cc(c(cc1)-c2[nH]nnn2)Nc3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,7.899629454882438,?,0E-16,,,,0.0126,7.899629454882438,7.8996294548824375,0.13929035,1,7.8996294548824375,7.8996294548824375,,,,,0.203537606,,,,37,<0.004461900562092406,>8.350480112630346,,,,,,,,,,0.5622,6.250109158728578,-10,1.304666673,UNMARKED,37
+AZ13335374,Clc1nc(c(cn1)Cl)Nc2c(cccc2)-c3[nH]nnn3,5.612948485527506,?,0E-16,,,,2.4381,5.612948485527506,5.6129484855275065,0.13929035,1,5.6129484855275065,5.6129484855275065,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13335375,Fc2c1[nH]cc(c1ccc2)-c3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,5.163106483623566,?,0E-15,,,,6.869,5.163106483623566,5.163106483623566,0.13929035,1,5.163106483623566,5.163106483623566,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13335397,FC(F)(F)c1nn(cc1)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)C[C@H]4OCCC4)Nc5cc(cc(c5)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13335409,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4cc(ccc4)NS(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
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+AZ13337242,[nH]1nnnc1-c2c(cccc2)Nc3nc(ncc3)Nc4ccc(cc4)N5CCN(CC5)C,5.921760746190334,?,0E-15,,,,1.1974,5.921760746190334,5.921760746190334,0.13929035,1,5.921760746190334,5.921760746190334,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13337244,Fc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4cc(cc(c4)CO)F,5.058886272962899,?,0E-15,,,,8.732,5.058886272962899,5.058886272962899,0.13929035,1,5.058886272962899,5.058886272962899,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13337278,Clc1c(nc(nc1)Nc2c(cc(cc2)NC(=O)/C=C/CN(C)C)OC)-c3c[nH]c4c3cccc4,5.320372264882716,?,0E-15,,,,4.7822,5.320372264882716,5.320372264882716,0.13929035,1,5.320372264882716,5.320372264882716,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13337282,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3cc(cc(c3)C(=O)O)N4CCNCC4)cccc5,4.888330945780225,?,0E-15,,,,12.9321,4.888330945780225,4.888330945780225,0.13929035,1,4.888330945780225,4.888330945780225,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13337283,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4n(cnc4)C,4.953602397,?,0E-14,,,,11.1275,4.953602397,4.953602397,0.13929035,1,4.953602397,4.953602397,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13337458,FC1=CC(=CNC1=O)c2sccc2-c4nc3n(ncc3C#N)c(c4)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13337461,n21nc(cc(c1ncc2C(=O)Nc3ccncc3)NC4CC4)N[C@@H]5CC[C@H](CC5)N,5.896059514916979,?,0E-16,,,,1.2704,5.896059514916979,5.8960595149169786,0.13929035,1,5.8960595149169786,5.8960595149169786,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13338939,S(=O)(=O)(C)c1cc(cc(c1)C2CCNCC2)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13339749,n21nc(cc(c1ncc2C(=O)Nc3ccncc3)NC4CC4)N[C@@H]5CC[C@H](CC5)O,5.023434532326352,?,0E-15,,,,9.4747,5.023434532326352,5.023434532326352,0.13929035,1,5.023434532326352,5.023434532326352,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13339750,N1(CCN(CC1)C(=O)OCc2ccccc2)c3cnc(c(c3)OC)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13339752,S(=O)(=O)(n1c5c(c(c1)-c2nc(ncc2C)Nc3cn(nc3OC)C4CCNCC4)cccc5)c6ccccc6,4.527079807,?,0E-14,,,,29.7112,4.527079807,4.527079807,0.13929035,1,4.527079807,4.527079807,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13339753,S(=O)(=O)(n1c5c(c(c1)-c2nc(ncc2C)Nc3c(n(nc3C)C4CCNCC4)C)cccc5)c6ccccc6,4.671373754721396,?,0E-16,,,,21.3121,4.671373754721396,4.6713737547213965,0.13929035,1,4.6713737547213965,4.6713737547213965,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13339770,N1(CCOCC1)c2ccc(cc2)Nc3nc(ccn3)-c4ccc(cc4)C(=O)NCC#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13339880,n1(nc(c(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)OC)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13339883,n1(nc(c(c1C)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)C)C5CCNCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13341374,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13341375,Clc1c(nc(nc1)Nc2ccc(cc2)OCCN3CCOCC3)Nc4c(cccc4)S(=O)(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13341376,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3cc(c(c(c3)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13341377,Clc1nc(c(cn1)Cl)Nc2c(cccc2)S(=O)(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13341379,Clc1c(nc(nc1)Nc2c(ccc(c2)NC(=O)/C=C/CN(C)C)OC)-c3c[nH]c4c3cccc4,5.229833094,?,0E-14,,,,5.8907,5.229833094,5.229833094,0.13929035,1,5.229833094,5.229833094,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13341406,Clc2cnc1[nH]c(nc1c2NC[C@@H]3CNCC3)-c4cc(c(cc4)OC)OC,4.984355279947628,?,0E-16,,,,10.3668,4.984355279947628,4.9843552799476285,0.13929035,1,4.9843552799476285,4.9843552799476285,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13341482,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(cccc4)S(=O)(=O)N,4.692054924154069,?,0E-15,,,,20.321,4.692054924154069,4.692054924154069,0.13929035,1,4.692054924154069,4.692054924154069,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13341483,Clc1c(nc(nc1)Nc2ccc(cc2)N3CCN(CC3)C)Nc4c(cccc4)S(=O)(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13341484,Clc1c(nc(nc1)Nc2cc(c(c(c2)OC)OC)OC)Nc3c(cccc3)S(=O)(=O)O,4.559596315256137,?,0E-15,,,,27.5679,4.559596315256137,4.559596315256137,0.13929035,1,4.559596315256137,4.559596315256137,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13341485,Clc1c(nc(nc1)Nc2ccc(cc2)OCCN3CCOCC3)Nc4c(cccc4)S(=O)(=O)O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13341486,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)Nc4c(cccc4)S(=O)(=O)O,5.650722472532045,?,0E-15,,,,2.235,5.650722472532045,5.650722472532045,0.13929035,1,5.650722472532045,5.650722472532045,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13341659,S(=O)(=O)(C)c1cc(cc(c1)C2=CCNCC2)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO,5.391056987235584,?,0E-15,,,,4.0639,5.391056987235584,5.391056987235584,0.13929035,1,5.391056987235584,5.391056987235584,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13341667,Fc1cnc(cc1-c2c[nH]c3c2cccc3)Nc4cn(nc4OC)C5CCN(CC5)C(=O)N,4.555296451169557,?,0E-15,,,,27.8422,4.555296451169557,4.555296451169557,0.13929035,1,4.555296451169557,4.555296451169557,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13341688,Fc2c(nc1n(cnc1c2)[C@@H](CO)c3ncc(cn3)F)Nc4n[nH]c(c4)C5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13341751,FC(F)N1C=C(C=CC1=O)c2sccc2-c4nc3n(ncc3C#N)c(c4)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13341755,Clc1c(cc2c(c1)NC(=O)O2)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ13341759,s1cc(cc1)C4=NC2=C(CCN(C2)Cc3ccccc3)C(=O)N4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13341766,Clc2cnc1[nH]c(nc1c2NCC3CCN(CC3)C)-c4ncn(c4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13341771,Fc1cc(cc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)F,4.544328481966154,?,0E-15,,,,28.5543,4.544328481966154,4.544328481966154,0.13929035,1,4.544328481966154,4.544328481966154,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13341772,Fc1cc(cc(c1)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C)Cl)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13341776,s1cc(c(c1)C2=CN(C(=O)C=C2)C)-c4nc3n(ncc3C#N)c(c4)NC5CC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13341799,n21ncc(c1nc(cc2NC3COC3)Nc4cc(c(cc4)N(CCNC(=O)OC(C)(C)C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13341800,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3ccc(c4)C(=O)N)N5CCN(CC5)C,6.502103257086779,?,0E-15,,,,0.3147,6.502103257086779,6.502103257086779,0.13929035,1,6.502103257086779,6.502103257086779,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13341801,Fc2c(cc1[nH]cc(c1c2)-c3nc(ncc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C)OC,5.894523878878179,?,0E-15,,,,1.2749,5.894523878878179,5.894523878878179,0.13929035,1,5.894523878878179,5.894523878878179,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13341955,n21nc(cc(c1ncc2C#N)NC3CC3)Nc4ccc(cc4)N(CCN(C)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13341992,n1(nc(c(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)OC)C5CCN(CC5)C(=O)[C@H](O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13342006,[nH]2c1ncc(c(c1nc2-c3cc(c(cc3)OC)OC)NCC4CCN(CC4)C)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13342007,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)N[C@@H]4CC[C@H](CC4)N)Cl,5.166867557545850,0.08477498,0.168203349,,,,6.809769977905992,5.166867557545850,"5.257125679220848, 5.15455466330038, 5.088922330116322",0.13929035,3,5.088922330116322,5.257125679220848,,,,,0.203537606,,,,27,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13342018,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3n(ncc3)[C@H]4OCCCC4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13342026,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@@H]4CNCCC4)Cl,5.157996251187526,0.08951337,0.126591022,,,,6.950303170366024,5.157996251187526,"5.094700740020041, 5.221291762355012",0.13929035,2,5.094700740020041,5.221291762355012,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13342148,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(c(ccc3)CO)C)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ13345536,N([C@@H]1CC[C@H](CC1)N)c2nc(nc3c2cc(c(c3)OCCCN(C)C)OC)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13345537,N1(CCCC1)CCOc4c(cc2c(nc(nc2N[C@@H]3CC[C@H](CC3)N)NC)c4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13346872,n1(nc(c(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)OC)C5CCN(CC5)C(=O)CN(C)C,4.616809606130856,?,0E-15,,,,24.1652,4.616809606130856,4.616809606130856,0.13929035,1,4.616809606130856,4.616809606130856,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13346903,s1c3c(cc1-c2ccccc2)N=C(NC3=O)[C@H]4NCCC4,5.383429970391197,?,0E-15,,,,4.1359,5.383429970391197,5.383429970391197,0.13929035,1,5.383429970391197,5.383429970391197,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13348290,N1(CCN(CC1)c2cc(cc(c2)C(=O)NC)-c3ccncc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13348695,Clc1ccc(cc1)Nc2nc(ccn2)Nc3c(cccc3)-c4[nH]nnn4,4.542192257434795,?,0E-15,,,,28.6951,4.542192257434795,4.542192257434795,0.13929035,1,4.542192257434795,4.542192257434795,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13348696,Clc1cc(c(cc1)-c2[nH]nnn2)Nc3nc(ncc3)Nc4ccc(cc4)OC,5.322374799995544,?,0E-16,,,,4.7602,5.322374799995544,5.3223747999955435,0.13929035,1,5.3223747999955435,5.3223747999955435,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13348763,n21ncc(c1nc(cc2Nc3cn(nc3)C4CCN(CC4)C)Nc5cc(c(cc5)C)NC(=O)C)C#N,5.544880935321598,?,0E-15,,,,2.8518,5.544880935321598,5.544880935321598,0.13929035,1,5.544880935321598,5.544880935321598,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13349501,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3c(cccc3)C(=O)OCC)N4CCN(CC4)C,4.579260586816274,?,0E-15,,,,26.3475,4.579260586816274,4.579260586816274,0.13929035,1,4.579260586816274,4.579260586816274,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13349534,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)N(C)c3cc(ccc3)CO)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13349544,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C=C)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13349545,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)C=C)OC)-c4cn(c5c4cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13361085,Brc1cc(c(cc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13361086,Brc1cc(c(cc1)Nc2nc(c(cn2)Cl)-c3cn(c4c3cccc4)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13361159,Clc1nc(c(cn1)Cl)-c2cn(c3c2cccc3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13361160,Clc1c(nc(nc1)OC)-c2cn(c3c2cccc3)C,4.647371834946856,?,0E-15,,,,22.5231,4.647371834946856,4.647371834946856,0.13929035,1,4.647371834946856,4.647371834946856,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13361164,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCN(CC3)C(=O)[C@H](O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13361165,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCN(CC3)C(=O)COC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13361166,Clc1c(nc(nc1)Nc2cn(nc2OC)C3CCN(CC3)C(=O)CNC)-c4c[nH]c5c4cccc5,5.496345480757041,?,0E-15,,,,3.189,5.496345480757041,5.496345480757041,0.13929035,1,5.496345480757041,5.496345480757041,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13361168,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCNCC3)OC)-c4cn(c5c4cccc5)C,4.956246420715702,0.024133684,0.034130183,,,,11.05996058582489,4.956246420715702,"4.973311512134798, 4.9391813292966065",0.13929035,2,4.9391813292966065,4.973311512134798,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13361169,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)C)OC)-c4cn(c5c4cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13361171,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.956916989777618,0.2708959954089035,0.5448944,,,,11.04289671561783,4.956916989777618,"5.236714298626818, 5.138620935442913, 4.691819898969334, 4.760512826071409",0.13929035,4,4.691819898969334,5.236714298626818,,,,,0.203537606,,,,38,2.508526021391845,5.600581389598049,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13361251,[nH]1nncc1-c2c(cccc2)Nc3nc(ncc3)Nc4ccc(cc4)N5CCN(CC5)C,5.161869032672195,?,0E-15,,,,6.8886,5.161869032672195,5.161869032672195,0.13929035,1,5.161869032672195,5.161869032672195,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13361252,[nH]1nncc1-c2c(cccc2)Nc3nc(ncc3)Nc4ccc(cc4)OCCN5CCOCC5,4.560920060131129,?,0E-15,,,,27.484,4.560920060131129,4.560920060131129,0.13929035,1,4.560920060131129,4.560920060131129,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13361253,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c(cccc3)-c4[nH]nnc4)N5CCN(CC5)C,6.371304617285976,?,0E-15,,,,0.4253,6.371304617285976,6.371304617285976,0.13929035,1,6.371304617285976,6.371304617285976,,,,,0.203537606,,,,36,0.085731674,7.066858693978149,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13362705,n21nc(cc(c1ncc2C(=O)N)NC3CC3)Nc4ccc(cc4)N(CCN(C)C)C,5.172520874677017,?,0E-15,,,,6.7217,5.172520874677017,5.172520874677017,0.13929035,1,5.172520874677017,5.172520874677017,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13362713,Clc2nc1n(ncc1C#N)c(c2)Nc3cn(nc3)C4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13362742,Brc1c(nc(nc1)Nc2cc(ccc2)NC(=O)C=C)Nc3c(cccc3)C(=O)NC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13362746,s1c(c(cc1)-c3nc2n(ncc2C#N)c(c3)NC4CC4)C5=CNC(=O)N=C5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13362748,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c([nH]c4c3cccc4)C)N5CCN(CC5)C,5.123187721574963,?,0E-15,,,,7.5303,5.123187721574963,5.123187721574963,0.13929035,1,5.123187721574963,5.123187721574963,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362750,Fc5cc1c([nH]cc1-c2nc(ncc2)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)cc5,5.908473727368909,?,0E-15,,,,1.2346,5.908473727368909,5.908473727368909,0.13929035,1,5.908473727368909,5.908473727368909,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362753,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4[C@H](O)C)N5CCN(CC5)C,5.386707998352672,?,0E-15,,,,4.1048,5.386707998352672,5.386707998352672,0.13929035,1,5.386707998352672,5.386707998352672,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13362754,S(=O)(=O)(C)c1cc(cc(c1)C2CCNCC2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5,5.23607809,?,0E-14,,,,5.8066,5.23607809,5.23607809,0.13929035,1,5.23607809,5.23607809,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13362755,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCN(CC5)C(C)C,5.341254264638846,?,0E-15,,,,4.5577,5.341254264638846,5.341254264638846,0.13929035,1,5.341254264638846,5.341254264638846,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13362865,Clc1cc(ccc1)Cc2c[nH]c3ncc(cc32)-c4cc(ccc4)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13362871,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4ncccc43)N5CCN(CC5)C,4.761750604268164,?,0E-15,,,,17.3081,4.761750604268164,4.761750604268164,0.13929035,1,4.761750604268164,4.761750604268164,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13362874,[nH]1nncc1-c2c(cccc2)Nc3nc(ncc3)Nc4cc(c(c(c4)OC)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13362877,Fc1cnc(cc1)[C@@H](Nc2nc(ccn2)-c3n4c(nc3)ccc(c4)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13362887,Fc1cc(c(cc1)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13362888,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc4c(cc3)COC4)N5CCN(CC5)C,5.383892242907537,?,0E-15,,,,4.1315,5.383892242907537,5.383892242907537,0.13929035,1,5.383892242907537,5.383892242907537,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362889,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc4c(cc3)CCN4)N5CCN(CC5)C,5.002604877371040,?,0E-16,,,,9.9402,5.002604877371040,5.0026048773710405,0.13929035,1,5.0026048773710405,5.0026048773710405,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362890,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3c4c(ccc3)CNC4=O)N5CCN(CC5)C,5.580804519092895,?,0E-15,,,,2.6254,5.580804519092895,5.580804519092895,0.13929035,1,5.580804519092895,5.580804519092895,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13362891,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc4c3n(ncc3ccc4)C)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13362892,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc3cc4c(cc3)OCO4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362893,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc4c3c([nH]nc3)ccc4)N5CCN(CC5)C,4.783654608823019,?,0E-15,,,,16.4568,4.783654608823019,4.783654608823019,0.13929035,1,4.783654608823019,4.783654608823019,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13362894,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)Nc4cc3c(nccc3)cc4)N5CCN(CC5)C,5.457124800021236,?,0E-15,,,,3.4904,5.457124800021236,5.457124800021236,0.13929035,1,5.457124800021236,5.457124800021236,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13368699,s1c4c(cc1-c3cn2c(ncc2)cc3)N=C(NC4=O)[C@H]5NCCC5,4.840640379350008,?,0E-15,,,,14.4331,4.840640379350008,4.840640379350008,0.13929035,1,4.840640379350008,4.840640379350008,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ13387968,n21ncc(c1nc(cc2Nc3cn(nc3)CCN4C[C@@H](CC4)N(C)C)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N,5.206391191148086,?,0E-15,,,,6.2174,5.206391191148086,5.206391191148086,0.13929035,1,5.206391191148086,5.206391191148086,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
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+AZ13389602,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc4c(c3)N(CC4)C(=O)CCN(C)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13389621,Brc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4c(ccc(c4)OC)F,6.504594436853806,?,0E-16,,,,0.3129,6.504594436853806,6.5045944368538064,0.13929035,1,6.5045944368538064,6.5045944368538064,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13389622,Brc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4c(cc(c(c4)OC)OC)F,4.725004401298595,?,0E-16,,,,18.8363,4.725004401298595,4.7250044012985954,0.13929035,1,4.7250044012985954,4.7250044012985954,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13389655,n21ncc(c1nc(cc2Nc3cn(nc3)CCN4CCN(CC4)C)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N,5.178866563665035,?,0E-15,,,,6.6242,5.178866563665035,5.178866563665035,0.13929035,1,5.178866563665035,5.178866563665035,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13389725,S(=O)(=O)(Nc1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCN(CC5)C)C,5.234793547909959,?,0E-15,,,,5.8238,5.234793547909959,5.234793547909959,0.13929035,1,5.234793547909959,5.234793547909959,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13389726,S(=O)(=O)(C)c1cc(cc(c1)OCCN2CCOCC2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13389727,Fc1c(nc(nc1)N2CCN(CC2)C3CCC3)Nc4ncc(c(c4)-c5c[nH]c6c5cccc6)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13389728,Fc1c(nc(nc1)N2CCNCC2)Nc3ncc(c(c3)-c4c[nH]c5c4cccc5)Cl,5.362420218756652,?,0E-15,,,,4.3409,5.362420218756652,5.362420218756652,0.13929035,1,5.362420218756652,5.362420218756652,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13389729,Fc1c(nc(nc1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4ncc(c(c4)-c5c[nH]c6c5cccc6)Cl,5.749287313540814,?,0E-16,,,,1.7812,5.749287313540814,5.7492873135408145,0.13929035,1,5.7492873135408145,5.7492873135408145,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13391070,n21ncc(c1nc(cc2Nc3cn(nc3)CCNC)Nc4cc(c(cc4)C5CC5)NC(=O)C)C#N,4.960058701684384,?,0E-16,,,,10.9633,4.960058701684384,4.9600587016843845,0.13929035,1,4.9600587016843845,4.9600587016843845,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13391272,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCNCC3)OC)-c4c[nH]c5c4ccc(c5)CO,5.377640890942999,?,0E-15,,,,4.1914,5.377640890942999,5.377640890942999,0.13929035,1,5.377640890942999,5.377640890942999,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13391275,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)CCN(C)C)OC)-c4c[nH]c5c4ccc(c5)CO,5.588312966777988,?,0E-15,,,,2.5804,5.588312966777988,5.588312966777988,0.13929035,1,5.588312966777988,5.588312966777988,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13391451,FC1(CCN(CC1)CCn2nc(cc2)Nc4n3ncc(c3nc(c4)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N)C,4.654273487225825,?,0E-15,,,,22.168,4.654273487225825,4.654273487225825,0.13929035,1,4.654273487225825,4.654273487225825,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13391454,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4C(=O)CC(CC4=O)(C)C)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13391455,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4CCOCC4)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N,4.856997697608664,?,0E-15,,,,13.8996,4.856997697608664,4.856997697608664,0.13929035,1,4.856997697608664,4.856997697608664,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13392884,Fc1c(ncc(c1)F)[C@@H](Nc2nc(ncc2)-c3n4c(nc3)ccc(c4)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
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+AZ13393015,FC(F)(F)c1nn(cc1)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)CCF)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13393031,FC(F)(F)c1nn(cc1)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)[C@@H](COC)C)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13393032,FC(F)(F)c1nn(c(c1)C)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)O)[C@H](COC)C)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13393059,N([C@@H]1CC[C@H](CC1)N)c2nc(nc3c2cc(c(c3)-c4ccncc4)OC)NCCN(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13393090,Fc1c(ncc(c1)F)[C@@H](Nc2nc(ccn2)-c3n4c(nc3)ccc(c4)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13393104,[nH]2c1cnccc1c(c2)-c3nc(ncc3C)Nc4c(cc(cc4)C5CCNCC5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13393252,Fc1c(ccc(c1)F)S(=O)(=O)Nc2cncc(c2)-c3c(c(ccc3)CO)N4C[C@@H](CCC4)N,5.303696044349039,?,0E-15,,,,4.9694,5.303696044349039,5.303696044349039,0.13929035,1,5.303696044349039,5.303696044349039,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13393258,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c[nH]c5c4ccc(c5)C(=O)OC,4.849645814,?,0E-14,,,,14.1369,4.849645814,4.849645814,0.13929035,1,4.849645814,4.849645814,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13393445,n21ncc(c1nc(cc2Nc3nn(cc3)CCN4CC5(C4)COC5)Nc6cc(c(cc6)C7CC7)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13393446,[Si]1(CCN(CC1)CCn2nc(cc2)Nc4n3ncc(c3nc(c4)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13393449,P1(=O)(CCN(CC1)CCn2nc(cc2)Nc4n3ncc(c3nc(c4)Nc5cc(c(cc5)C6CC6)NC(=O)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13393492,FC(F)(F)c1nn(cc1)-c2nc(ncc2C3=CN(C(=O)C(=C3)C(=O)NS(=O)(=O)C)CCF)Nc4cc(cc(c4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13393509,Fc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CN)OC)-c4c[nH]c5c4cccc5,5.971713490573722,?,0E-15,,,,1.0673,5.971713490573722,5.971713490573722,0.13929035,1,5.971713490573722,5.971713490573722,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13393510,Fc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C(=O)CNC)OC)-c4c[nH]c5c4cccc5,5.906963747054837,?,0E-15,,,,1.2389,5.906963747054837,5.906963747054837,0.13929035,1,5.906963747054837,5.906963747054837,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13393572,Clc1c(nc(nc1)Nc2c(cc3c(c2)NCC3)OC)-c4c[nH]c5c4ccc(c5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13393584,[nH]2c1cnccc1c(c2)-c3nc(ncc3C)Nc4c(cc(cc4)C5CCN(CC5)C(=O)CNC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13393639,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCN(CC4)C(=O)CN(C)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13393657,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN(C)C)OC)-c4c[nH]c5c(nccc54)C,5.129601947785777,?,0E-15,,,,7.4199,5.129601947785777,5.129601947785777,0.13929035,1,5.129601947785777,5.129601947785777,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13393670,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc4c(cc3)CCN4)N5CCN(CC5)C,5.35063593,?,0E-14,,,,4.4603,5.35063593,5.35063593,0.13929035,1,5.35063593,5.35063593,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13395277,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc4c(c3)N(CC4)C(=O)CNC)OC)cccc5,5.379353922567999,?,0E-15,,,,4.1749,5.379353922567999,5.379353922567999,0.13929035,1,5.379353922567999,5.379353922567999,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13395278,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCNCC4)OC)cccc5,4.791351757975765,?,0E-15,,,,16.1677,4.791351757975765,4.791351757975765,0.13929035,1,4.791351757975765,4.791351757975765,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13395289,[nH]2c1cnccc1c(c2)-c3nc(ncc3C)Nc4c(cc(cc4)C5CCN(CC5)C(=O)CO)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13395294,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4OC)N5CCN(CC5)C,5.270972975,?,0E-14,,,,5.3583,5.270972975,5.270972975,0.13929035,1,5.270972975,5.270972975,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13395655,S(=O)(=O)(C)c1c(c(cc(c1)N2CCN(CC2)C)Nc3nc(ccn3)-c4c[nH]c5c4cccc5)C,4.595226131231353,?,0E-15,,,,25.3965,4.595226131231353,4.595226131231353,0.13929035,1,4.595226131231353,4.595226131231353,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ13395928,Clc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4cc(c(cc4)OCC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13395932,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCCCN)Cl,4.954829637979067,?,0E-15,,,,11.0961,4.954829637979067,4.954829637979067,0.13929035,1,4.954829637979067,4.954829637979067,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
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+AZ13396072,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NC4CCNCC4)Cl,4.696151910234798,?,0E-15,,,,20.1302,4.696151910234798,4.696151910234798,0.13929035,1,4.696151910234798,4.696151910234798,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13396135,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@H]4CNCCC4)Cl,5.752051270742745,?,0E-15,,,,1.7699,5.752051270742745,5.752051270742745,0.13929035,1,5.752051270742745,5.752051270742745,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13396159,n21ncc(c1nc(cc2NC(C)C)Nc3cc(c(cc3)N(CCN)C)NC(=O)C)C#N,5.087565366624426,?,0E-15,,,,8.174,5.087565366624426,5.087565366624426,0.13929035,1,5.087565366624426,5.087565366624426,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13397261,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCN(CC4)C(=O)CNC)OC)cccc5,4.538078489758411,?,0E-15,,,,28.9682,4.538078489758411,4.538078489758411,0.13929035,1,4.538078489758411,4.538078489758411,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
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+AZ13397519,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc(ccc3)CO)N4C[C@@H](N(CC4)C)C,4.761482203048056,?,0E-15,,,,17.3188,4.761482203048056,4.761482203048056,0.13929035,1,4.761482203048056,4.761482203048056,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13401318,[nH]1c2c(c(c1)C#N)cc(cc2)Nc3nc(nc4c3cc(c(c4)OCCCN5CCCC5)OC)NC,4.587862143179943,?,0E-15,,,,25.8308,4.587862143179943,4.587862143179943,0.13929035,1,4.587862143179943,4.587862143179943,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13401323,S(=O)(=O)(C)c1cc(cc(c1)OC)Nc2nc(ccn2)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13401328,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5ccc(c6)CO,4.989657633860432,?,0E-15,,,,10.241,4.989657633860432,4.989657633860432,0.13929035,1,4.989657633860432,4.989657633860432,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13401337,Clc2nc1n(ncc1C#N)c(c2)Nc3cn(nc3OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
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+AZ13406101,S(=O)(=O)(NC(C)(C)C)c1cc(ccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13406102,Fc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.805097325540937,?,0E-15,,,,1.5664,5.805097325540937,5.805097325540937,0.13929035,1,5.805097325540937,5.805097325540937,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13406105,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.063124093491351,0.3240103508572656,0.458219833,,,,8.647208017620485,5.063124093491351,"5.292234009757156, 4.834014177225546",0.13929035,2,4.834014177225546,5.292234009757156,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13406109,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5(CC5)CCN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13406246,n21ncc(c1nc(cc2NC3CC3)Nc4ncc(c(c4)NC(=O)C)C5CC5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13406258,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C(C)C)OC)-c5c[nH]c6c5cccc6,4.958236348947374,?,0E-15,,,,11.0094,4.958236348947374,4.958236348947374,0.13929035,1,4.958236348947374,4.958236348947374,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13406260,n1(nc(cn1)Nc3n2ncc(c2nc(c3)Nc4cc(c(cc4)C5CC5)NC(=O)C)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13406303,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN)NC(=O)C)C#N,5.370529236967611,?,0E-15,,,,4.2606,5.370529236967611,5.370529236967611,0.13929035,1,5.370529236967611,5.370529236967611,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13406304,n21ncc(c1nc(cc2Nc3nn(cc3)C)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN)NC(=O)C)C#N,4.599163373962884,?,0E-16,,,,25.1673,4.599163373962884,4.5991633739628845,0.13929035,1,4.5991633739628845,4.5991633739628845,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13406361,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C(=O)CN(C)C)OC)-c4c5n(nc4)cccc5,4.606823302123024,?,0E-15,,,,24.7273,4.606823302123024,4.606823302123024,0.13929035,1,4.606823302123024,4.606823302123024,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13406401,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,5.063829644009918,0.2719239384336336,0.4862793001935645,,,,8.633171254107848,5.063829644009918,"5.377268034835281, 4.923232162552755, 4.8909887346417165",0.13929035,3,4.8909887346417165,5.377268034835281,,,,,0.203537606,,,,32,1.206983854,5.918298539323857,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13406408,n21ncc(c1nc(cc2NC3CCC3)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13406409,n21ncc(c1nc(cc2NC3CCC3)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13406426,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)S(=O)(=O)C)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13406546,F[C@H]1CN(CC1)C2CCN(CC2)c3cc(c(cc3)Nc4nc(c(cn4)Cl)-c5c[nH]c6c5cccc6)OC,5.142577034975153,?,0E-15,,,,7.2015,5.142577034975153,5.142577034975153,0.13929035,1,5.142577034975153,5.142577034975153,,,,,0.203537606,,,,37,,,,,,,,,,,,27.1803,4.565745754092651,-10,1.304666673,UNMARKED,37
+AZ13406611,Clc1c(nc(nc1)Nc2cn(nc2OC(C)C)C3CCN(CC3)C(=O)CNC)-c4c[nH]c5c4cccc5,4.732926879375806,?,0E-15,,,,18.4958,4.732926879375806,4.732926879375806,0.13929035,1,4.732926879375806,4.732926879375806,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13406613,Clc1c(nc(nc1)Nc2c(ccc(c2)N3C[C@@H](CC3)N(C)C)OC)-c4c[nH]c5c4cccc5,6.825940192274975,?,0E-15,,,,0.1493,6.825940192274975,6.825940192274975,0.13929035,1,6.825940192274975,6.825940192274975,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13406615,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5C(C5)CO)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13407433,Clc1c(nc(nc1)Nc2c(cc(cc2)N3C[C@@H](CCC3)CN(C)C)OC)-c4c[nH]c5c4cccc5,5.426756967815876,?,0E-16,,,,3.7432,5.426756967815876,5.4267569678158765,0.13929035,1,5.4267569678158765,5.4267569678158765,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13407434,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NC(=O)CNC)OC)-c4c[nH]c5c4cccc5,5.017620206909397,?,0E-15,,,,9.6024,5.017620206909397,5.017620206909397,0.13929035,1,5.017620206909397,5.017620206909397,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13407435,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC4(CC3)CCNCC4)OC)-c5c[nH]c6c5cccc6,5.349556477521287,?,0E-15,,,,4.4714,5.349556477521287,5.349556477521287,0.13929035,1,5.349556477521287,5.349556477521287,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13407436,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(ccc(c3)N4C[C@@H](OCC4)CN(C)C)OC)cccc5,5.499942001420878,?,0E-15,,,,3.1627,5.499942001420878,5.499942001420878,0.13929035,1,5.499942001420878,5.499942001420878,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13407445,Fc1c(c(cc(c1)C(=O)n2nc(nc2N)Nc3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)F)CN5CCOCC5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13407448,S(=O)(=O)(C)c1cc(cc(c1)Nc2nn(c(n2)N)C(=O)c3cc(ccc3)CO)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13407449,Clc1c(nc(nc1)N2CCC(CC2)c3c(cc(c(c3)C)N)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13407578,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C(=O)CCN(C)C)OC)-c4c[nH]c5c4cccc5,5.223095515016582,?,0E-15,,,,5.9828,5.223095515016582,5.223095515016582,0.13929035,1,5.223095515016582,5.223095515016582,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13407580,Brc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.341835911249585,?,0E-15,,,,4.5516,5.341835911249585,5.341835911249585,0.13929035,1,5.341835911249585,5.341835911249585,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13407582,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)CN(C)C)OC)-c4c[nH]c5c4cccc5,5.459920911195828,?,0E-15,,,,3.468,5.459920911195828,5.459920911195828,0.13929035,1,5.459920911195828,5.459920911195828,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13407583,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NC)OC)-c4c[nH]c5c4cccc5,5.187961171085117,0.2401089990982640,0.463699135,,,,6.486924285221199,5.187961171085117,"5.455857511547853, 5.11586762495717, 4.992158376750328",0.13929035,3,4.992158376750328,5.455857511547853,,,,,0.203537606,,,,33,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13407584,Clc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.633230707055406,0.275247425,0.621039537,,,,2.326854851344668,5.633230707055406,"6.036448266425904, 5.546314805518729, 5.415408729204128, 5.534751027072863",0.13929035,4,5.415408729204128,6.036448266425904,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13407585,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)C4CCNCC4)OC)-c5c[nH]c6c5cccc6,5.329819110360726,?,0E-15,,,,4.6793,5.329819110360726,5.329819110360726,0.13929035,1,5.329819110360726,5.329819110360726,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13408814,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc(ccc3)CO)N4[C@H]5CN([C@@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13408828,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3c(c(ccc3)CO)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13408910,Clc1c(nc(nc1)Nc2c(cc(cc2)N4CCC3(N(CCC3)C)CC4)OC)-c5c[nH]c6c5cccc6,5.277843406,?,0E-14,,,,5.2742,5.277843406,5.277843406,0.13929035,1,5.277843406,5.277843406,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13408916,S(=O)(=O)(C)c1c(c(cc(c1)N2CCN(CC2)C)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13408917,Fc1c(c(ccc1Nc2nc(ncc2Cl)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13409026,Clc1c(cc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)CO,5.424131216455519,?,0E-15,,,,3.7659,5.424131216455519,5.424131216455519,0.13929035,1,5.424131216455519,5.424131216455519,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13409041,S(=O)(=O)(C)c1c(c(cc(c1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(c(cn4)C)-c5c[nH]c6c5cccc6)C,5.060460780278006,?,0E-15,,,,8.7004,5.060460780278006,5.060460780278006,0.13929035,1,5.060460780278006,5.060460780278006,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13409042,S(=O)(=O)(C)c1c(c(cc(c1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(ccn4)-c5c[nH]c6c5cccc6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13409107,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc4c(cc3)C(CN4C(=O)OC(C)(C)C)(C)C)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,45,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,45
+AZ13409109,Clc1c(nc(nc1)Nc2c(cc(cc2)N4CCC3(CN(CC3)C)CC4)OC)-c5c[nH]c6c5cccc6,5.147544405614921,?,0E-15,,,,7.1196,5.147544405614921,5.147544405614921,0.13929035,1,5.147544405614921,5.147544405614921,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13409260,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCNCC4)OC)-c5c[nH]c6c5cccc6,4.795436553846178,0.3297741414048145,0.4663710632946315,,,,16.01634614323754,4.795436553846178,"5.0286220854934935, 4.562251022198862",0.13929035,2,4.562251022198862,5.0286220854934935,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13409261,Clc1c(nc(nc1)Nc2c(cc(cc2)N4CCC3(CNCC3)CC4)OC)-c5c[nH]c6c5cccc6,5.350942015401649,0.023061881,0.032614425,,,,4.457157539284426,5.350942015401649,"5.36724922797852, 5.3346348028247785",0.13929035,2,5.3346348028247785,5.367249228,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13409282,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(C[C@H](N)C)C)NC(=O)C)C#N,4.733587188994343,?,0E-15,,,,18.4677,4.733587188994343,4.733587188994343,0.13929035,1,4.733587188994343,4.733587188994343,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13409287,n21nccc1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13409331,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(C[C@@H](N)C)C)NC(=O)C)C#N,5.093390243379924,?,0E-15,,,,8.0651,5.093390243379924,5.093390243379924,0.13929035,1,5.093390243379924,5.093390243379924,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13410132,[nH]2c1nccc(c1nc2-c3cc(c(cc3)OC)OC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13410260,n21ncc(c1nc(cc2NC3CC3)Nc4c(cc(c(c4)NC(=O)C)C5CC5)N6C[C@H](CC6)N)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13410278,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)OCc4ccccc4)-c5c[nH]c6c5cccc6,4.702471466286144,?,0E-15,,,,19.8394,4.702471466286144,4.702471466286144,0.13929035,1,4.702471466286144,4.702471466286144,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13410495,Fc1c(nc(nc1)Nc2c(c(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)C)-c5c[nH]c6c5cccc6,5.314285125804803,?,0E-15,,,,4.8497,5.314285125804803,5.314285125804803,0.13929035,1,5.314285125804803,5.314285125804803,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13410500,Clc1c(nc(nc1)Nc2c(c(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)C)-c5c[nH]c6c5cccc6,5.474294530993955,?,0E-15,,,,3.3551,5.474294530993955,5.474294530993955,0.13929035,1,5.474294530993955,5.474294530993955,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13410507,S(=O)(=O)(C)c1c(c(cc(c1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(c(cn4)C)Nc5cc(ccc5)CO)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13410511,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c(n(cc4C(=O)C)CCN)cc5)C#N,5.318152983,?,0E-14,,,,4.8067,5.318152983,5.318152983,0.13929035,1,5.318152983,5.318152983,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13410543,Brc2cc1cnnc(c1cc2)Nc3ccc(cc3)Cl,4.770991746654555,?,0E-15,,,,16.9437,4.770991746654555,4.770991746654555,0.13929035,1,4.770991746654555,4.770991746654555,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13410546,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCC(CC3)N(C)C)OC)-c4c[nH]c5c4cccc5,5.741147299357697,?,0E-15,,,,1.8149,5.741147299357697,5.741147299357697,0.13929035,1,5.741147299357697,5.741147299357697,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13410547,Clc1c(nc(nc1)Nc2c(cc3c(c2)CCN3C(=O)CN(C)C)OC)-c4c[nH]c5c4cccc5,4.908018225894083,0.2108140933143553,0.388587779,,,,12.35895565932296,4.908018225894083,"5.149543695325769, 4.760955916052271, 4.813555066304209",0.13929035,3,4.760955916052271,5.149543695325769,,,,,0.203537606,,,,34,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13410549,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CNC)OC)-c4c[nH]c5c4cccc5,5.821368324606746,?,0E-16,,,,1.5088,5.821368324606746,5.8213683246067465,0.13929035,1,5.8213683246067465,5.8213683246067465,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13410550,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CCN(C)C)OC)-c4c[nH]c5c4cccc5,5.262901415655024,0.28949087,0.409401915,,,,5.458817615564748,5.262901415655024,"5.467602372934308, 5.05820045837574",0.13929035,2,5.058200458,5.467602372934308,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13410830,Clc1c(nc(nc1)Nc2c(ccc(c2)N3C[C@@H](CC3)NC)OC)-c4c[nH]c5c4cccc5,6.436875039661956,?,0E-15,,,,0.3657,6.436875039661956,6.436875039661956,0.13929035,1,6.436875039661956,6.436875039661956,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13410841,S(=O)(=O)(C)c1cc(cc(c1)CN2CCN(CC2)C)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13410842,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc(ccc3)CO)N6CC4OC(CN(C4)Cc5ccccc5)C6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,43,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,43
+AZ13410848,Clc1c(nc(nc1)Nc2c(ccc(c2)N3[C@@H]4CN([C@H](C3)C4)C)OC)-c5c[nH]c6c5cccc6,5.844663966782525,8.59E-05,0.000121481,,,,1.429999986013986,5.844663966782525,"5.844724707269901, 5.844603226295149",0.13929035,2,5.844603226295149,5.844724707269901,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13410860,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cc4c(cc3)C(CN4)(C)C)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13410861,Clc3cc1c(ncnc1N[C@@H]2CC[C@H](CC2)N)c(c3)-c4scc(n4)-c5cnccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13410866,Brc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.517700649909621,0.1122185826203241,0.158701041,,,,3.035983102719777,5.517700649909621,"5.438350129163647, 5.597051170655595",0.13929035,2,5.438350129163647,5.597051170655595,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13410875,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)C4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.156711147325133,?,0E-15,,,,6.9709,5.156711147325133,5.156711147325133,0.13929035,1,5.156711147325133,5.156711147325133,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13411045,n1(ncc(c1)-c2cnc(c(c2)O[C@@H](C)c3cc(ccc3)N)N)C4CCN(CC4)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13411226,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13411241,Clc1c(nc(nc1)Nc2c(cc3c(c2)CCN3C(=O)CNC)OC)-c4c[nH]c5c4cccc5,5.362980844246241,?,0E-15,,,,4.3353,5.362980844246241,5.362980844246241,0.13929035,1,5.362980844246241,5.362980844246241,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13411242,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13411244,Brc2cnc1[nH]c(cc1c2NCC3CCN(CC3)C)-c4c(ccc(c4)OC)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13411938,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4c3cccc4)N5CCN(CC5)C6COC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13412630,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13412793,[nH]1c6c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCN(CC4)C5CCN(CC5)C)OC)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13412794,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCC(CC4)N(C)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13412840,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3c(c(cc(c3)N4CCN(CC4)C)C#N)C)cccc5,4.921873197100667,?,0E-15,,,,11.9709,4.921873197100667,4.921873197100667,0.13929035,1,4.921873197100667,4.921873197100667,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13412843,S(=O)(=O)(C)c1c(c(cc(c1)C2CCN(CC2)C)Nc3nc(c(cn3)C)-c4c[nH]c5c4cccc5)C,4.601789076088021,?,0E-15,,,,25.0156,4.601789076088021,4.601789076088021,0.13929035,1,4.601789076088021,4.601789076088021,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13412844,S(=O)(=O)(C)c1c(c(cc(c1)C2CCN(CC2)C)Nc3nc(ccn3)-c4c[nH]c5c4cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13412845,Fc1c(nc(nc1)Nc2c(c(cc(c2)C3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.553323061059494,?,0E-15,,,,2.7969,5.553323061059494,5.553323061059494,0.13929035,1,5.553323061059494,5.553323061059494,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13412846,Clc1c(nc(nc1)Nc2c(c(cc(c2)C3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.421555636008366,?,0E-15,,,,3.7883,5.421555636008366,5.421555636008366,0.13929035,1,5.421555636008366,5.421555636008366,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13413022,n1(ncc(c1C(=O)OCC)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)C5CCNCC5,5.498112980931239,0.3297502996085013,0.466337346,,,,3.176047720044521,5.498112980931239,"5.731281653882706, 5.264944307979772",0.13929035,2,5.264944307979772,5.731281653882706,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13413023,Clc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)C#N)C)-c4c[nH]c5c4cccc5,5.765735875621210,?,0E-16,,,,1.715,5.765735875621210,5.7657358756212105,0.13929035,1,5.7657358756212105,5.7657358756212105,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13413036,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)[C@H]4N(CCC4)C)OC)-c5c[nH]c6c5cccc6,4.828978933500305,?,0E-15,,,,14.8259,4.828978933500305,4.828978933500305,0.13929035,1,4.828978933500305,4.828978933500305,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13413037,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN4CCN(CC4)CCO)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13413210,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@@H](CC5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13413247,[nH]1c6c(c(c1)-c2nc(ncc2C#N)Nc3c(cc(cc3)N4CCC(CC4)N5CCN(CC5)C)OC)cccc6,6.064341613899366,?,0E-15,,,,0.8623,6.064341613899366,6.064341613899366,0.13929035,1,6.064341613899366,6.064341613899366,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13414683,N([C@@H]1CC[C@H](CC1)N)c2ncnc3c2cc(c(c3)OCCc4ccc(cc4)N(C)C)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13414687,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN4CCS(=O)CC4)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13414762,Fc1c(ccc(c1)-c3c2nc(cnc2ccc3)-c4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C)C(=O)N6CCOCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13414763,S(=O)(=O)(C)c1cc(cc(c1)-c2nc3c(nc2)cccc3-c4cc(ccc4)CO)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13414764,Fc1c(c(cc(c1)-c3c2nc(cnc2ccc3)-c4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C)F)CN6CCOCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13414765,Clc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)C(=O)O)C)-c4c[nH]c5c4cccc5,4.775428093470817,?,0E-15,,,,16.7715,4.775428093470817,4.775428093470817,0.13929035,1,4.775428093470817,4.775428093470817,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13414772,Clc1ccc(cc1)Nc2nncc3c2ccc(c3)-c4n[nH]cc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13414774,[nH]1nc(cc1)-c3cc2cnnc(c2cc3)Nc4ccc(cc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13414776,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)O)-c4c[nH]c5c4cccc5,5.714330194039932,?,0E-15,,,,1.9305,5.714330194039932,5.714330194039932,0.13929035,1,5.714330194039932,5.714330194039932,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13414777,Fc1cc(ccc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.612811348430562,?,0E-16,,,,24.3887,4.612811348430562,4.6128113484305615,0.13929035,1,4.6128113484305615,4.6128113484305615,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13414778,Clc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)N5CCc6c5ccc(c6)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13414795,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N5C[C@H](CC5)CN)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13414863,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)OC)-c4c[nH]c5c4cccc5,5.916748282778396,?,0E-15,,,,1.2113,5.916748282778396,5.916748282778396,0.13929035,1,5.916748282778396,5.916748282778396,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13415067,S(=O)(=O)(C)c1cc(cc(c1)Nc3nc2n(ccc2cn3)-c4ncccc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13415150,Clc1c(nc(nc1)Nc2cncc(c2)N3CCNCC3)-c4c[nH]c5c4cccc5,8.060480747381382,?,0E-15,,,,0.0087,8.060480747381382,8.060480747381382,0.13929035,1,8.060480747381382,8.060480747381382,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13415163,Clc1c(nc(nc1)Nc2c(cc(cc2)N3[C@@H]4CN([C@@H](C3)C4)C)OC)-c5c[nH]c6c5cccc6,5.209334906543354,?,0E-15,,,,6.1754,5.209334906543354,5.209334906543354,0.13929035,1,5.209334906543354,5.209334906543354,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13415164,S(=O)(=O)(C)c1cc(cc(c1)-c2nc3c(nc2)cccc3-c4c[nH]c5c4cccc5)N6CCN(CC6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13415165,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCC(CC4)NC)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13415166,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(cc3)N4CCC(CC4)N)OC)cccc5,4.559947763,?,0E-14,,,,27.5456,4.559947763,4.559947763,0.13929035,1,4.559947763,4.559947763,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13415168,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3ncccc3)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13415169,Fc1c(cccc1)-c3c2nc(cnc2ccc3)-c4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13415391,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)C)C(=O)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13415461,Clc1c(nc(nc1)Nc2c(ncc(c2)N3CCN(CC3)C)OC)-c4c[nH]c5c4cccc5,6.403183064084409,?,0E-15,,,,0.3952,6.403183064084409,6.403183064084409,0.13929035,1,6.403183064084409,6.403183064084409,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13415462,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cnccc3)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13415463,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)CCN,5.230330239919570,0.2059740329291872,0.291291271,,,,5.883960655884775,5.230330239919570,"5.375975875352139, 5.084684604487",0.13929035,2,5.084684604,5.375975875352139,,,,,0.203537606,,,,24,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13415464,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)CCCN,5.407026107031239,0.09626794,0.136143427,,,,3.917183287771968,5.407026107031239,"5.475097820539141, 5.338954393523337",0.13929035,2,5.338954393523337,5.475097820539141,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13415465,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN4CCCC4)OC)-c5c[nH]c6c5cccc6,6.206768552943479,?,0E-15,,,,0.6212,6.206768552943479,6.206768552943479,0.13929035,1,6.206768552943479,6.206768552943479,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13415557,Fc1c(cc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)CO,4.880585734321388,?,0E-16,,,,13.1648,4.880585734321388,4.8805857343213885,0.13929035,1,4.8805857343213885,4.8805857343213885,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13415559,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(c(ccc5)F)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13415560,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(c(c(cc5)OC)F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13415581,Clc1c(nc(nc1)Nc2c(ccc(c2)N3CCN(CC3)C)OS(=O)(=O)C)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13415728,Brc2cnc1[nH]c(cc1c2NCC3CCNCC3)-c4c(ccc(c4)OC)F,5.166432189775867,?,0E-15,,,,6.8166,5.166432189775867,5.166432189775867,0.13929035,1,5.166432189775867,5.166432189775867,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13415729,n1(cncc1)-c2ncc(cc2-c3ccc(cc3)C#Cc4ccc(cc4)CN5CCOCC5)C(=O)NO,4.643970316440633,?,0E-15,,,,22.7002,4.643970316440633,4.643970316440633,0.13929035,1,4.643970316440633,4.643970316440633,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13416932,n1(nc(c(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)N)C5CCN(CC5)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13417758,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.143917898509446,?,0E-15,,,,7.1793,5.143917898509446,5.143917898509446,0.13929035,1,5.143917898509446,5.143917898509446,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13417760,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3ccncc3)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13417761,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3nc4c(cc3)OC(C(=O)N4)(C)C)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13417762,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CN)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13418939,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CCN(CC)CC)OC)-c4c[nH]c5c4cccc5,5.204238126823338,?,0E-15,,,,6.2483,5.204238126823338,5.204238126823338,0.13929035,1,5.204238126823338,5.204238126823338,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13418956,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)[C@H]5CN(CCC5)C(=O)C=C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13419195,Clc1c(nc(nc1)Nc2cn(nc2OC(C)C)C3CCN(CC3)C4CCN(CC4)C)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13419196,Clc1c(nc(nc1)Nc2cn(nc2OC(C)C)C3CCN(CC3)C4CCN(CC4)C(=O)C)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13419410,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)CCCNC(=O)C=C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13419433,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCC(CC3)N(C)C)OC)-c4c[nH]c5c4cccc5,5.285703777803098,?,0E-15,,,,5.1796,5.285703777803098,5.285703777803098,0.13929035,1,5.285703777803098,5.285703777803098,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13419436,Clc1c(nc(nc1)Nc2c(cc3c(c2)N(CC3)C(=O)CN4CC(C4)OC)OC)-c5c[nH]c6c5cccc6,5.635918259,?,0E-14,,,,2.3125,5.635918259,5.635918259,0.13929035,1,5.635918259,5.635918259,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13419445,n41ncc(c1)-c2cnc(c(c2)O[C@@H](c3cc(ccc3)NC(=O)CCN5CCC4CC5)C)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13419466,Fc1c(c(ccc1Nc2nc(ncc2Cl)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13420927,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N4CCN(CC4)C)O)-c5c[nH]c6c5cccc6,5.197499932235607,?,0E-15,,,,6.346,5.197499932235607,5.197499932235607,0.13929035,1,5.197499932235607,5.197499932235607,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13420930,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N4CCN(CC4)C(C)C)OC)-c5c[nH]c6c5cccc6,5.048798523152405,?,0E-15,,,,8.9372,5.048798523152405,5.048798523152405,0.13929035,1,5.048798523152405,5.048798523152405,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13420931,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N4CCN(CC4)C(C)C)O)-c5c[nH]c6c5cccc6,5.410363114,?,0E-14,,,,3.8872,5.410363114,5.410363114,0.13929035,1,5.410363114,5.410363114,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13421028,Clc2cnc1[nH]c(nc1c2NCCN3CCN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13421039,Clc1c(nc(nc1)Nc2c(ccc(c2)N3[C@@H]4CN[C@@H](C3)C4)OC)-c5c[nH]c6c5cccc6,5.808769292214644,0.150377358,0.212665699,,,,1.553211895,5.808769292214644,"5.702436442890643, 5.915102141538645",0.13929035,2,5.702436442890643,5.915102141538645,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13421049,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)C3CCNCC3)C)-c4c[nH]c5c4cccc5,5.113137181860101,?,0E-15,,,,7.7066,5.113137181860101,5.113137181860101,0.13929035,1,5.113137181860101,5.113137181860101,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13421331,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)CCNC(=O)C=C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13421438,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13421442,Fc1c(cccc1CO)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423036,Fc1c(c(ccc1Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423050,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN(C)C)C)-n5cnnc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13423055,N1(CCN(CC1)C)Cc2ncc(cc2)C#Cc3ccc(cc3)-c4c(ncc(c4)C(=O)NO)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13423061,[nH]1c6c(c(c1)-c2nc(ncc2C)Nc3c(ccc(c3)N4[C@@H]5CN([C@@H](C4)C5)C(C)C)OC)cccc6,4.616646092655043,?,0E-15,,,,24.1743,4.616646092655043,4.616646092655043,0.13929035,1,4.616646092655043,4.616646092655043,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423064,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCNCC3)OC)-c4c[nH]c5c4cccc5,5.045718888322358,?,0E-15,,,,9.0008,5.045718888322358,5.045718888322358,0.13929035,1,5.045718888322358,5.045718888322358,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13423065,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCNCC3)OC)-c4c[nH]c5c4cccc5,4.759655467473271,?,0E-15,,,,17.3918,4.759655467473271,4.759655467473271,0.13929035,1,4.759655467473271,4.759655467473271,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13423066,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCN(CC3)C(=O)CNC)OC)-c4c[nH]c5c4cccc5,4.838461308653663,?,0E-15,,,,14.5057,4.838461308653663,4.838461308653663,0.13929035,1,4.838461308653663,4.838461308653663,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13423274,s1c(c(cc1)-c3nc2n(ncc2C#N)c(c3)NC4CC4)[C@H]5NNC(=O)C5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13423276,Clc1c(nc(nc1)Nc2c(ccc(c2)N3[C@@H]4CN([C@H](C3)C4)C(C)C)OC)-c5c[nH]c6c5cccc6,5.276577168108647,?,0E-15,,,,5.2896,5.276577168108647,5.276577168108647,0.13929035,1,5.276577168108647,5.276577168108647,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423277,Fc1c(ccc(c1C)F)Nc2nc(ncc2Cl)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423281,[nH]1c7c(c(c1)-c2nc(ncc2C)Nc3c(ccc(c3)N4[C@@H]5CN([C@H](C4)C5)C6CCC6)OC)cccc7,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423282,Clc1c(nc(nc1)Nc2c(ccc(c2)N3[C@@H]4CN([C@H](C3)C4)C5CCC5)OC)-c6c[nH]c7c6cccc7,5.065380367204634,?,0E-15,,,,8.6024,5.065380367204634,5.065380367204634,0.13929035,1,5.065380367204634,5.065380367204634,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423283,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(c(c(cc5)F)C)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423296,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)CC)N4CCNCC4)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13423297,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)CC)N4CCN(CC4)C(=O)CNC)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13423298,F[C@H]1CN(CC1)C2CCN(CC2)c3c(cc(c(c3)OC)Nc4nc(c(cn4)Cl)-c5c[nH]c6c5cccc6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13423299,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)C3CCN(CC3)C(C)C)OC)-c4c[nH]c5c4cccc5,4.667022541548359,?,0E-15,,,,21.5267,4.667022541548359,4.667022541548359,0.13929035,1,4.667022541548359,4.667022541548359,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423578,n1(cncc1)-c2ncc(cc2-c3ccc(cc3)C#Cc4cnc(cc4)CN5CCN(CC5)CC6CC6)C(=O)NO,4.864244193576611,?,0E-15,,,,13.6696,4.864244193576611,4.864244193576611,0.13929035,1,4.864244193576611,4.864244193576611,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13423590,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5cc(ccc5)CO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423591,[nH]1c6c(c(c1)-c2nc(ncc2OC)Nc3c(cc(cc3)N4CCC(CC4)N5CCN(CC5)C(C)C)OC)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13423592,[nH]1c5c(c(c1)-c2nc(ncc2OC)Nc3c(cc(cc3)N4CCC(CC4)N(C)C)OC)cccc5,4.847399577361796,0.4589417620022008,0.6490416641629175,,,,>14.21020759876505,<4.847399577361796,"5.1719204094432545, <4.522878745280337",0.13929035,2,<4.522878745280337,5.1719204094432545,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423650,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NC4COC4)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337, <4.522878745280337, <4.522878745280337",0.13929035,4,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13423651,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NC4CC4)OC)-c5c[nH]c6c5cccc6,5.168853585920557,?,0E-15,,,,6.7787,5.168853585920557,5.168853585920557,0.13929035,1,5.168853585920557,5.168853585920557,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13423654,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13423655,[nH]1c6c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)CC)N4CCC(CC4)N5CCN(CC5)C)OC)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13423657,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)CC)N4CCC(CC4)N)OC)cccc5,4.798841792344988,0.0320894,0.045381265,,,,15.89125540289376,4.798841792344988,"4.821532424968779, 4.776151159721196",0.13929035,2,4.776151159721196,4.821532424968779,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13423658,F[C@H]1[C@H](CCN(C1)c2cc(c(cc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)OC)N,4.919301203572591,0.043808057,0.061953949,,,,12.04200481232257,4.919301203572591,"4.950278177847565, 4.888324229297617",0.13929035,2,4.888324229297617,4.950278177847565,,,,,0.203537606,,,,33,2.5754,5.589155309,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13423792,FC(F)(F)c1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)-c4c[nH]c5c4cccc5,6.345149909438606,?,0E-16,,,,0.4517,6.345149909438606,6.3451499094386055,0.13929035,1,6.3451499094386055,6.3451499094386055,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13423990,S(=O)(=O)(C1CC1)CCc2ncc(cc2-c3ccc(cc3)C#Cc4cnc(cc4)CN5CCN(CC5)C)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13424010,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)C)N4CCC(CC4)N(C)C)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13424273,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(cccc5)C(=O)OC,4.610213937683065,?,0E-15,,,,24.535,4.610213937683065,4.610213937683065,0.13929035,1,4.610213937683065,4.610213937683065,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13424278,Fc1cnc(cc1)[C@@H](Nc2nc(ncc2)-c3c4n(nc3)ccc(c4)C#N)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13425810,s1c(c(cc1)-c3nc2n(ncc2C#N)c(c3)NC4CC4)[C@H]5N(NC(=O)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13425968,n21ncc(c1nc(cc2NC3CC3)Nc5cc4c(n(cc4C(=O)C)CCCO)cc5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13425971,Fc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13425972,[nH]1c6c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)C)N4CCC(CC4)N5CCN(CC5)C)OC)cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13425974,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,5.008406259143765,?,0E-15,,,,9.8083,5.008406259143765,5.008406259143765,0.13929035,1,5.008406259143765,5.008406259143765,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13425975,Clc1c(nc(nc1)Nc2c(cc(c(c2)CC)N3CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,4.806868099567736,0.2917613687574676,0.4126128846733485,,,,15.60026229523081,4.806868099567736,"5.01317454190441, 4.6005616572310615",0.13929035,2,4.6005616572310615,5.013174542,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13425981,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NCCO)OC)-c4c[nH]c5c4cccc5,5.148270911071311,?,0E-15,,,,7.1077,5.148270911071311,5.148270911071311,0.13929035,1,5.148270911071311,5.148270911071311,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13425983,[nH]1c5c(c(c1)-c2nc(ncc2C)Nc3c(cc(c(c3)C)N4CCC(CC4)N)OC)cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13426152,FC(F)(F)c1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)-c4c[nH]c5c4cccc5,5.580374639112256,?,0E-15,,,,2.628,5.580374639112256,5.580374639112256,0.13929035,1,5.580374639112256,5.580374639112256,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13426730,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)Nc5c(cccc5)P(=O)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13428069,n21ncc(c1nc(cc2NC3CC3)-c4nn[nH]c4-c5cnc(cc5)OC)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13428173,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5c(cccc5)C(=O)N,5.540909210399414,?,0E-16,,,,2.878,5.540909210399414,5.5409092103994135,0.13929035,1,5.5409092103994135,5.5409092103994135,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13428179,Fc1c(cc(c(c1)OC)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)C(=O)OC(C)(C)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13428211,S(=O)(=O)(N2Cc1c(nc3c(c1C2)CN(CC3)Cc4ccccc4)CC)c5ccc(cc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13428215,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)Nc5c(cccc5)S(=O)(=O)C(C)C,4.644441565399966,0.1719157888935003,0.24312564,,,,>22.67558158019326,<4.644441565399966,"4.766004385519595, <4.522878745280337",0.13929035,2,<4.522878745280337,4.766004385519595,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13428361,n1(cncc1)-c2ncc(cc2-c3ccc(cc3)OCC#CC)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13428371,n1(ncc(c1)-c2cnc(c(c2)-c3nc4c(o3)cccc4)N)[C@@H]5[C@@H](CCCC5)NC(=O)C=C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13428372,FC(F)(F)C(=O)N[C@@H]1[C@@H](CCCC1)n2ncc(c2)-c3cnc(c(c3)-c4nc5c(o4)cccc5)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13428384,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N(C)C)OC)-c4c[nH]c5c4cccc5,4.815981821425635,?,0E-15,,,,15.2763,4.815981821425635,4.815981821425635,0.13929035,1,4.815981821425635,4.815981821425635,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13428388,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCN(CC3)C4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.885108916124514,?,0E-15,,,,13.0284,4.885108916124514,4.885108916124514,0.13929035,1,4.885108916124514,4.885108916124514,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13428415,Clc2cnc1[nH]c(nc1c2NCC(=O)N3CCN(CC3)C)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13428423,Clc1cncc(c1N2CCC(CC2)C(=O)NC)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,18,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,18
+AZ13428822,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN6CCCC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13428823,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN6CCCC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13428850,Clc2nc1n(ncc1C#N)c(c2)N(Cc3ccc(cc3)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13428851,n21ncc(c1nc(cc2N(Cc3ccc(cc3)OC)C)C(=O)c4ccccc4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13428852,n21ncc(c1nc(cc2NC)C(=O)c3ccccc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13428853,S(=O)(=O)(C)c1cc(cc(c1)C2=CCN(CC2)C)Nc3nc(ccn3)-c4c[nH]c5c4cccc5,5.871277715661574,?,0E-15,,,,1.345,5.871277715661574,5.871277715661574,0.13929035,1,5.871277715661574,5.871277715661574,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13428861,S(=O)(=O)(N2Cc1c(nc3c(c1C2)CN(CC3)Cc4ccccc4)CN6C(=O)c5c(cccc5)C6=O)c7ccc(cc7)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13428865,FC(F)(F)c1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.734686797445703,?,0E-15,,,,18.421,4.734686797445703,4.734686797445703,0.13929035,1,4.734686797445703,4.734686797445703,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13428867,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5cc6c(cc5)OCC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13429007,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5cc(ccc5)NC(=O)C)C6CCN(CC6)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,44,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,44
+AZ13429105,Clc2nc1n(ncc1C#N)c(c2)N(C3CC3)Cc4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13429161,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5cc(ccc5)NC(=O)C)C6CCNCC6,6.311135431945208,?,0E-15,,,,0.4885,6.311135431945208,6.311135431945208,0.13929035,1,6.311135431945208,6.311135431945208,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13429171,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5cc(c(cc5)F)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13429298,n1(ncc(c1)-c4cc2c(ncc(c2NC[C@@H]3CN(CCC3)C)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13429319,[nH]1c5c(c(c1)-c2nc(ncc2)Nc3cc(cc(c3)C(=O)C)N4CCN(CC4)C)cccc5,4.826306864802366,?,0E-15,,,,14.9174,4.826306864802366,4.826306864802366,0.13929035,1,4.826306864802366,4.826306864802366,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13429320,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)C3CCN(CC3)C)OC)-c4c[nH]c5c4cccc5,5.045342696203725,?,0E-15,,,,9.0086,5.045342696203725,5.045342696203725,0.13929035,1,5.045342696203725,5.045342696203725,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13430748,Fc1c(ccc(c1)F)Nc2nc(ncc2Cl)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13430769,[B](O)(O)\C=C\COc1cc(ccc1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13430778,FC(F)(F)c1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N(C)C)OC)-c4c[nH]c5c4cccc5,4.922853841387351,?,0E-15,,,,11.9439,4.922853841387351,4.922853841387351,0.13929035,1,4.922853841387351,4.922853841387351,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13430952,n1(cncc1)Cc2ncc(cc2-c3ccc(cc3)C#Cc4cnc(cc4)CN5CCN(CC5)C)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13430965,n1(ncc(c1)-c4cc2c(ncc(c2N[C@H]3CN(CCC3)C)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13433834,[nH]1ncc(c1)-c3cc2c(ncc(c2NCC(CN(C)C)(C)C)C(=O)N)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13433882,n21ncc(c1nc(cc2NC3CC3)-c4nn(cc4-c5cnc(cc5)OC)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13433937,n1(ncc(c1)-c4cc2c(ncc(c2NCCCN3CCCC3)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13433938,n1(ncc(c1)-c4cc2c(ncc(c2NC3(CC3)CN(C)C)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13433940,n1(ncc(c1)-c4cc2c(ncc(c2NC3CCN(CC3)CC)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13433947,n1(nccc1)Cc2ncc(cc2-c3ccc(cc3)C#Cc4cnc(cc4)CN5CCN(CC5)C)C(=O)NO,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13433949,Fc1c(cc(cc1Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)N5CCN(CC5)C)S(=O)(=O)C,5.409589985645593,0.5169062527206227,0.984776199,,,,3.894126132039335,5.409589985645593,"4.826379654108408, 5.591234449375267, 5.811155853453103",0.13929035,3,4.826379654108408,5.811155853453103,,,,,0.203537606,,,,35,,,,,,,,,,,,>30.00000000000002,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13433996,n1(ncc(c1)-c5cc2c(ncc(c2NC3(CC3)CN4CCCC4)C(=O)N)cc5)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13433997,n1(ncc(c1)-c5cc2c(ncc(c2NC3(CC3)CN4CCOCC4)C(=O)N)cc5)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13434012,Fc1c(cc(c(c1)OC)OC)-c3[nH]c2ncc(c(c2n3)N4CCC(CC4)CN)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13434136,Clc2cnc1[nH]c(nc1c2NCCN3CCNC(=O)C3)-c4cc(c(cc4)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13434164,n1(ncc(c1)-c4cc2c(ncc(c2NCc3cnccc3C)C(=O)N)cc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13435852,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@H]5[C@@H](C5)CN6CCOCC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13435916,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N(C)C)OC)-c4c5n(nc4)CCCC5,5.421269128047226,?,0E-15,,,,3.7908,5.421269128047226,5.421269128047226,0.13929035,1,5.421269128047226,5.421269128047226,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13435917,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c6n(nc5)CCCC6,5.140513445695139,?,0E-15,,,,7.2358,5.140513445695139,5.140513445695139,0.13929035,1,5.140513445695139,5.140513445695139,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13435950,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)N3CCc4c3cccc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13435951,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)N3CCc4c3cccc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13435952,Clc1c(nc(nc1)Nc2cc(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)N4CCc5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13435953,Fc1cc(ccc1)-n3c2nc(ncc2cc3)Nc4c(c(cc(c4)N5CCN(CC5)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13436009,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)C5C(C5)CN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436018,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@@H]5[C@H](C5)CN6CCOCC6)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13436033,Fc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)C4=CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436194,Clc1ccc(cc1)[C@@H]2OCc3c2c(nc4c3CN(CC4)Cc5ccccc5)-c6ccccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436207,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3nn(nc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436208,S(=O)(=O)(NC1CC1)c2cc(ccc2)Nc3nc(ncc3C)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13436209,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCNC(=O)OC(C)(C)C)C5CCN(CC5)C,4.704549460526291,?,0E-15,,,,19.7447,4.704549460526291,4.704549460526291,0.13929035,1,4.704549460526291,4.704549460526291,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13436218,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3sccn3)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13436295,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCCNC(=O)OC(C)(C)C)C5CCN(CC5)C,5.002862729142758,?,0E-15,,,,9.9343,5.002862729142758,5.002862729142758,0.13929035,1,5.002862729142758,5.002862729142758,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13436297,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCN)C5CCN(CC5)C,5.009115289811588,?,0E-16,,,,9.7923,5.009115289811588,5.0091152898115885,0.13929035,1,5.0091152898115885,5.0091152898115885,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13436403,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCCN)C5CCN(CC5)C,5.748751237694155,?,0E-15,,,,1.7834,5.748751237694155,5.748751237694155,0.13929035,1,5.748751237694155,5.748751237694155,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13436424,Fc1c(cccc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13436522,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)N[C@@H]4CC[C@H](CC4)N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13436540,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)NC)OC)-c4c5n(nc4)cccc5,5.700100640453675,?,0E-15,,,,1.9948,5.700100640453675,5.700100640453675,0.13929035,1,5.700100640453675,5.700100640453675,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436598,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@@H]5[C@@H](C5)CN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436601,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)[C@H]5[C@H](C5)CN(C)C)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13436616,Clc1c(nc(nc1)Nc2c(cc3c(c2)CCN3C(=O)C)OC)-c4c[nH]c5c4cccc5,4.963778446686057,?,0E-15,,,,10.8698,4.963778446686057,4.963778446686057,0.13929035,1,4.963778446686057,4.963778446686057,,,,,0.203537606,,,,31,,,,,,,,,,,,26.9267,4.569816868259779,-10,1.304666673,UNMARKED,31
+AZ13436618,Clc1c(nc(nc1)Nc2c(cc3c(c2)CCN3)OC)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13436650,Fc1c(cccc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13436668,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCNC(=O)C=C)C5CCN(CC5)C,4.731719303323681,?,0E-15,,,,18.5473,4.731719303323681,4.731719303323681,0.13929035,1,4.731719303323681,4.731719303323681,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13438048,n21ncc(c1nc(cc2NC3CC3)C(=O)c4cc(ccc4)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13438073,n21ncc(c1nc(cc2NC3CC3)Nc4cc(c(cc4)N(CCN)C)NC(=O)OC)C#N,5.317385669683267,?,0E-15,,,,4.8152,5.317385669683267,5.317385669683267,0.13929035,1,5.317385669683267,5.317385669683267,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13438089,FC(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13438093,FC(F)(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13438204,n21ncc(c1nc(cc2NC3CC3)[C@@H](O)c4cc(ccc4)NC(=O)C)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13438213,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CC)[C@H]5CN(CCC5)C(=O)C=C,4.807190100742342,?,0E-15,,,,15.5887,4.807190100742342,4.807190100742342,0.13929035,1,4.807190100742342,4.807190100742342,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13438216,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)CCCNC(=O)C=C)C5CCN(CC5)C,5.066740548730046,?,0E-16,,,,8.5755,5.066740548730046,5.0667405487300465,0.13929035,1,5.0667405487300465,5.0667405487300465,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13438218,FC(F)(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13438219,Clc2cnc1[nH]c(nc1c2NCC3CC4N(C(C3)CC4)C)-c5cc(c(cc5)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13438221,FC(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)C)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13438224,FC(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13438225,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5cn(c6c5cccc6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13438308,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5cc(ccc5)NC(=O)C=C)C6CCN(CC6)C,5.980717504238268,?,0E-15,,,,1.0454,5.980717504238268,5.980717504238268,0.13929035,1,5.980717504238268,5.980717504238268,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13438313,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5ccccc5)C6CCN(CC6)C(=O)OC(C)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13438352,Clc2cnc1[nH]c(nc1c2N3CCC(CC3)CN)-c4c(cc(cc4)OC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13438355,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CCN(CC4)CCO)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13438356,S(=O)(=O)(Cc1c(ccc(c1)Nc3nc2n(ncc2C#N)c(c3)NC4CC4)NCCNC)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ13440321,FC(F)(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)C)-c4c[nH]c5c4cccc5)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
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+AZ13440327,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@H]4CNC(=O)C4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13440329,S(=O)(=O)(C)c1cc(cc(c1)Nc3nc2n(ccc2cn3)-c4nn(cc4)C)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13440330,S(=O)(=O)(C)c1cc(cc(c1)Nc3nc2n(ccc2cn3)-c4ncccc4)N5CCN(CC5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13440336,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@@H]4CNC(=O)C4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13440344,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)C5CC5)-c6c[nH]c7c6cccc7,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
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+AZ13440350,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)CCO)-c3c[nH]c4c3cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13441609,n21ncc(c1nc(cc2NC3CC3)NC[C@H]4CNC(=O)C4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13441611,n21ncc(c1nc(cc2NC3CC3)NC[C@@H]4CNC(=O)C4)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13441618,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@@H]4CNCC4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13441633,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@H]4CNCC4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13441637,Fc1c(ccc(c1)F)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl,4.570178303007643,?,0E-15,,,,26.9043,4.570178303007643,4.570178303007643,0.13929035,1,4.570178303007643,4.570178303007643,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13441643,Fc1c(c(ccc1Nc2nc(ncc2)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13441645,Fc1c(c(ccc1Nc2nc(ncc2C)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13441646,Fc1c(cccc1)Nc2nc(ncc2C)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13443069,Clc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)Nc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
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+AZ13443178,Fc1c(cccc1C)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13443188,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N(C)C)OC)-c4c5n(nc4)cccc5,5.823995608527747,?,0E-15,,,,1.4997,5.823995608527747,5.823995608527747,0.13929035,1,5.823995608527747,5.823995608527747,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13443190,Fc1c(cccc1)Nc2nc(ncc2C)Nc3c(c(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13443191,S(=O)(=O)(C)c1c(c(cc(c1)N2CCN(CC2)C)Nc3nc(ccn3)Nc4ncccc4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13443192,Brc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)Nc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13443195,Fc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)Nc4ncccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13443201,Clc1c(nc(nc1)Nc3cc2[nH]ccc2cc3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13443207,Fc1c(cc(c(c1)F)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl)F,4.524529301553057,?,0E-15,,,,29.8862,4.524529301553057,4.524529301553057,0.13929035,1,4.524529301553057,4.524529301553057,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13443290,Fc1c(ncc(c1)F)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13443291,FC(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)C)Nc4cc(ccc4)CO)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13443293,FC(F)CN1CCN(CC1)c2cc(cc(c2)Nc3nc(c(cn3)C)Nc4c(cccc4)F)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13443311,Fc1ncc(cc1)NC(=O)[C@]2(N(CCC2)c3nn6c(c(n3)Nc4n[nH]c(c4)C5CC5)ccc6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13443322,Clc1c(nc(nc1)Nc2c(cc(cc2)C3CCN(CC3)C4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.431622246281779,?,0E-15,,,,3.7015,5.431622246281779,5.431622246281779,0.13929035,1,5.431622246281779,5.431622246281779,,,,,0.203537606,,,,38,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,38
+AZ13443380,Fc1c(ccc(c1)C)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13443507,Fc2cc1n(c(nc1cc2)-c3nc(cnc3N)-c4cn(nc4)C5CCN(CC5)C(=O)OC(C)(C)C)-c6ccccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13443525,Fc1c(ccc(c1)C)-c3[nH]c2ncc(c(c2n3)N4CCC(CC4)CN)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13443589,Fc2cc1n(c(nc1cc2)-c3nc(cnc3N)-c4cn(nc4)C5CCNCC5)-c6ccccc6,5.787120207836598,?,0E-15,,,,1.6326,5.787120207836598,5.787120207836598,0.13929035,1,5.787120207836598,5.787120207836598,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13443615,Fc1c(ccc(c1)Cl)-c3[nH]c2ncc(c(c2n3)NCC4CCNCC4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13443712,Fc1c(c(ccc1)F)-c2nc3c(cn2)cccc3Nc4cnccc4N5C[C@H](CCC5)N,6.988006885340743,?,0E-15,,,,0.1028,6.988006885340743,6.988006885340743,0.13929035,1,6.988006885340743,6.988006885340743,,,,,0.203537606,,,,32,,,,,,,,,,,,2.8081,5.551587430489921,-10,1.304666673,UNMARKED,32
+AZ13443752,Fc2cc1n(c(nc1cc2)-c3nc(cnc3N)-c4cn(nc4)C5CCN(CC5)C(=O)C)-c6ccccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13443754,Fc1c(cc(cc1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CC5N(C(C4)CC5)C)Cl,4.806622137,?,0E-14,,,,15.6091,4.806622137,4.806622137,0.13929035,1,4.806622137,4.806622137,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13443755,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NCC4CC5N(C(C4)CC5)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13443758,S(=O)(=O)(C)c1cc(cc(c1)NC=O)N2[C@@H]3CN([C@H](C2)C3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13443775,S(=O)(=O)(C)c1cc(cc(c1)N)N2[C@@H]3CN([C@H](C2)C3)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13443816,Fc1c(cc(c(c1)OC)OC)-c3[nH]c2ncc(c(c2n3)NCC4CC5N(C(C4)CC5)C)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13443818,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)-c5c[nH]c6c5cccc6,5.690178274,?,0E-14,,,,2.0409,5.690178274,5.690178274,0.13929035,1,5.690178274,5.690178274,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13443829,Fc1c(nccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13443881,n21ncc(c1nc(cc2NC3CC3)-c4nn[nH]c4C5=CNC(=O)C=C5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13443882,Clc1c(nc(nc1)Nc2cc(ccc2)S(=O)(=O)N3CCOCC3)-c4c[nH]c5c4cccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13443995,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3cn(nc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13444000,Brc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)Nc4c(cccc4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13444002,Fc1c(cc(cc1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(c(cn4)C)-c5c[nH]c6c5cccc6,5.563807319379349,0.083071919,0.1174814351921535,,,,2.730188799332383,5.563807319379349,"5.505066601783272, 5.6225480369754255",0.13929035,2,5.505066601783272,5.6225480369754255,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13445428,Fc1cnc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13445429,Fc1nc(ccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13445466,Brc1c(nc(nc1)Nc2cc(cc(c2)N3[C@@H]4CN([C@H](C3)C4)C)S(=O)(=O)C)Nc5ncccc5,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13445467,Fc1cc(ncc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13445473,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)Cc5cc(ccc5)N)C6CCN(CC6)C,6.086928259690749,?,0E-15,,,,0.8186,6.086928259690749,6.086928259690749,0.13929035,1,6.086928259690749,6.086928259690749,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445490,Fc1c(cccc1)Nc2nc(ncc2)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13445501,Fc1c(cccc1C#N)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445502,Fc1c(cc(c(c1)F)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445503,Fc1c(cc(cc1)Cl)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13445504,Fc1c(cc(cc1Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)F)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445505,Fc1c(ccc(c1)Cl)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13445506,Fc1c(c(ccc1C)F)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445507,Fc1c(cc(cc1)CO)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445508,Fc1c(ccc(c1Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)F)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13445565,Fc1c(cc(c(c1)Nc2nc(c(cn2)Cl)-c3c[nH]c4c3cccc4)OC)N5CCC(CC5)N6CCN(CC6)C,4.892522071908379,?,0E-15,,,,12.8079,4.892522071908379,4.892522071908379,0.13929035,1,4.892522071908379,4.892522071908379,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13445625,Clc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4cc(c(cc4)Cl)Cl,5.048725638237588,?,0E-15,,,,8.9387,5.048725638237588,5.048725638237588,0.13929035,1,5.048725638237588,5.048725638237588,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13445755,Fc1c(nc(nc1)Nc2c(cc(c(c2)F)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.160490528691639,?,0E-15,,,,6.9105,5.160490528691639,5.160490528691639,0.13929035,1,5.160490528691639,5.160490528691639,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13445756,Fc1c(cc(c(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)OC)N5CCC(CC5)N6CCN(CC6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13445819,Clc1c(nc(nc1)Nc2c(cc(c(c2)Cl)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,5.109215823665640,?,0E-16,,,,7.7765,5.109215823665640,5.1092158236656395,0.13929035,1,5.1092158236656395,5.1092158236656395,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13445957,Fc1c(nc(nc1)Nc2c(c(cc(c2)N3CCN(CC3)C)S(=O)(=O)C)C)Nc4c(cccc4)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13445958,Fc1c(cccc1)Nc2nc(ncc2Cl)Nc3c(c(cc(c3)N4CCN(CC4)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13446026,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3csc4c3cccc4)N5CCN(CC5)C,4.916260947544016,?,0E-15,,,,12.1266,4.916260947544016,4.916260947544016,0.13929035,1,4.916260947544016,4.916260947544016,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13446027,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3sc(nc3C)C)N4CCN(CC4)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13446067,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)Cc5ccc(cc5)N)C6CCN(CC6)C,5.694777648076305,?,0E-15,,,,2.0194,5.694777648076305,5.694777648076305,0.13929035,1,5.694777648076305,5.694777648076305,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13446099,FC(F)Oc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5c[nH]c6c5cccc6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13447662,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)Cc5cc(ccc5)NC(=O)C=C)C6CCN(CC6)C,5.486795722053012,?,0E-15,,,,3.2599,5.486795722053012,5.486795722053012,0.13929035,1,5.486795722053012,5.486795722053012,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13447670,S(=O)(=O)(NCc1cc(ccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)C6CC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13447686,Clc2cnc1[nH]c(nc1c2NCC3CCNCC3)-c4cc(c(cc4)Cl)OC,4.721250609699315,0.2805401810545555,0.396743729,,,,>18.99981578858069,<4.721250609699315,"<4.522878745280337, 4.919622474118293",0.13929035,2,<4.522878745280337,4.919622474118293,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13447692,S(=O)(=O)(C)c1cc(cc(c1)OC[C@H](O)CN(C)C)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4,5.452803919012809,?,0E-15,,,,3.5253,5.452803919012809,5.452803919012809,0.13929035,1,5.452803919012809,5.452803919012809,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13447695,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC)-c5cn(c6c5cccc6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,39,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,39
+AZ13447699,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)NC[C@H]4CCNC(=O)C4)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13447701,Fc1cc(ncc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13447702,Fc1nc(ccc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13447703,Fc1cnc(cc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13447704,S(=O)(=O)(C)c1cc(cc(c1)Nc3nc2n(ccc2cn3)-c4cn(nc4)C)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13447705,Clc1c(nc(nc1)Nc2c(cc(c(c2)C)N3CCC(CC3)N)OC)-c4c5n(nc4)cccc5,5.293751748329737,?,0E-15,,,,5.0845,5.293751748329737,5.293751748329737,0.13929035,1,5.293751748329737,5.293751748329737,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13447776,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)Cl)NC[C@H]4CCNC(=O)C4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13447777,Fc1c(ccc(c1)OC)-c3[nH]c2ncc(c(c2n3)Cl)NC[C@H]4CCNC(=O)C4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,28,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13447821,Clc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N)OC)-c4cn(c5c4cccc5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13447835,Fc1c(cc(cc1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(c(cn4)C)Nc5c(cccc5)F,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13448004,Fc1c(cc(cc1)N2[C@@H]3CN([C@H](C2)C3)C)Nc4nc(c(cn4)C)N5CCc6c5cccc6,4.784235577,?,0E-14,,,,16.4348,4.784235577,4.784235577,0.13929035,1,4.784235577,4.784235577,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13448006,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3nc(ccc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448011,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3ncc(cc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448025,Fc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)OC[C@@H](O)CN(C)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448026,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3nccc(c3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448030,S(=O)(=O)(NCc1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)C6CC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
+AZ13448136,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)Cc5ccc(cc5)NC(=O)C=C)C6CCN(CC6)C,5.134659094375416,?,0E-15,,,,7.334,5.134659094375416,5.134659094375416,0.13929035,1,5.134659094375416,5.134659094375416,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13448298,FC(F)(F)c1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13448299,Brc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448300,Clc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448301,Brc1cc(ccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,5.041503009968473,?,0E-15,,,,9.0886,5.041503009968473,5.041503009968473,0.13929035,1,5.041503009968473,5.041503009968473,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448302,FC(F)(F)c1cc(ccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.533785052670012,?,0E-15,,,,29.256,4.533785052670012,4.533785052670012,0.13929035,1,4.533785052670012,4.533785052670012,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13448303,FC(F)(F)c1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13448304,Brc1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,5.062131203436141,?,0E-15,,,,8.667,5.062131203436141,5.062131203436141,0.13929035,1,5.062131203436141,5.062131203436141,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13448305,Clc1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.953785871793673,?,0E-15,,,,11.1228,4.953785871793673,4.953785871793673,0.13929035,1,4.953785871793673,4.953785871793673,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13449710,Fc2c(n1ncc(c1nc2Nc3cc(c(cc3)N(CCNC(=O)OC(C)(C)C)C)NC(=O)OC)C#N)NC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13449712,Fc1c(nc(nc1)Nc2c(cc(cc2)N3CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,4.997911729296375,?,0E-15,,,,10.0482,4.997911729296375,4.997911729296375,0.13929035,1,4.997911729296375,4.997911729296375,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13449714,n21ncc(c1nc(cc2NCC)Nc3cc(c(cc3)N(CCN)C)NC(=O)C)C#N,4.836308012365917,?,0E-15,,,,14.5778,4.836308012365917,4.836308012365917,0.13929035,1,4.836308012365917,4.836308012365917,,,,,0.203537606,,,,30,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,30
+AZ13449974,Brc1cc(ccc1)[S@@]2(=NC(=O)[C@@H](N2)C)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13449975,Brc1cc(ccc1)[S@@]2(=NC(=O)[C@@H](N2)C)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13450058,Fc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4CCN(CC4)C)P(=O)(C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13450061,P(=O)(C)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4)N5CCN(CC5)C,5.402699806809222,?,0E-15,,,,3.9564,5.402699806809222,5.402699806809222,0.13929035,1,5.402699806809222,5.402699806809222,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13450112,Fc1cnc(cc1)-n3c2nc(ncc2cc3)Nc4cc(cc(c4)N5CCN(CC5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
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+AZ13460808,Brc1nc(c(nc1)N)-c2n(c3c(n2)cncc3)-c4cc(ccc4)NC(=O)C,5.872150409812362,?,0E-15,,,,1.3423,5.872150409812362,5.872150409812362,0.13929035,1,5.872150409812362,5.872150409812362,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
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+AZ13461162,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3nonc3C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13461167,Clc1c(ncc(c1)-c2sccc2-c4nc3n(ncc3C#N)c(c4)NC5CC5)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13464222,[N+](=O)([O-])c1c(c(ccc1)-c3cc2c([nH]nc2)cc3)N4C[C@@H](CCC4)N,5.339931775956635,?,0E-15,,,,4.5716,5.339931775956635,5.339931775956635,0.13929035,1,5.339931775956635,5.339931775956635,,,,,0.203537606,,,,25,8.607,5.065148197034339,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13464339,Clc1ccc(cc1)C(=O)c2nc(cnc2N)-c3cc(cc(c3)N4CCN(CC4)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13464659,Clc1cncc(c1N2CCC(CC2)C(=O)N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,17,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,17
+AZ13464661,Clc1cncc(c1N2CCC3(CC2)CCNC3=O)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
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+AZ13464699,S(=O)(=O)(C)c1cc(cc(c1)Nc3nc2n(ccc2cn3)-c4ncncc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13464701,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)N[C@@H]3[C@@H]([C@@H]4C[C@H]3C=C4)C(=O)N)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
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+AZ13464715,[N+](=O)([O-])c1cc(ccc1)-n2nnnc2-c3c(ncc(c3)-c4cn(nc4)C5CCNCC5)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
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+AZ13466004,N1(CCC(CC1)C(=O)N)c2c(cncc2-c3ccc(cc3)OC)-c4ccc(cc4)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13466123,Clc1c(nc(nc1)Nc2c(cc(cc2)P3(=O)CCC(CC3)N)OC)-c4c[nH]c5c4cccc5,5.046588269679236,?,0E-15,,,,8.9828,5.046588269679236,5.046588269679236,0.13929035,1,5.046588269679236,5.046588269679236,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13466231,F[C@H]1[C@H](CCN(C1)c2cc(c(cc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)OC)N,5.019705680379142,?,0E-16,,,,9.5564,5.019705680379142,5.0197056803791416,0.13929035,1,5.0197056803791416,5.0197056803791416,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13466232,F[C@H]1[C@@H](CCN(C1)c2cc(c(cc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)OC)N,5.060950238776441,?,0E-15,,,,8.6906,5.060950238776441,5.060950238776441,0.13929035,1,5.060950238776441,5.060950238776441,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13466239,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc4cc3c(nccc3)cc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13466240,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc4c3ncsc3ccc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13466241,FC(F)(F)c1[nH]c2c(n1)cc(cc2)Nc3nc(ncc3C)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13466242,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc4cc3c(n(nc3)C)cc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13466249,Clc1cncc(c1N2CCC(CC2)C(=O)NC)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,25,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,25
+AZ13466254,s1c(nc(c1CCCOc2c3c(ccc2)cccc3)C(=O)O)N4CCCc5c4cccc5,4.848682255956519,?,0E-15,,,,14.1683,4.848682255956519,4.848682255956519,0.13929035,1,4.848682255956519,4.848682255956519,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13466359,Clc1cncc(c1N2CCC(CC2)C#N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,16,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,16
+AZ13466381,n21ncc(c1nc(cc2NC3COC3)-c4c(cccc4)-c5[nH]nnn5)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,27,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13466386,Fc1ccc(cc1)-c2cncc(c2N3CCC(CC3)C(=O)N)Cl,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13466519,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5cc(c(cc5)OC)N)C6CCN(CC6)C,5.470941984275359,?,0E-15,,,,3.3811,5.470941984275359,5.470941984275359,0.13929035,1,5.470941984275359,5.470941984275359,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13466520,Clc1cncc(c1N2CCC(CC2)C(=O)N)-c3ccccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13466525,Clc1cncc(c1N2CCC(CC2)C(=O)N)-c3cc(c(cc3)OC)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13466526,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)-c3c[nH]c4ncncc43)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13466730,F[C@@H]1[C@H](CCN(C1)c2cc(c(cc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)OC)N,5.115544503929512,?,0E-15,,,,7.664,5.115544503929512,5.115544503929512,0.13929035,1,5.115544503929512,5.115544503929512,,,,,0.203537606,,,,33,2.2949,5.639236234045845,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13466736,[nH]1ncc2c1ccc(c2)-c3c(cccc3)N4C[C@@H](CCC4)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,27.2699,4.564316454633648,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13466745,[nH]1c4c(c(c1)-c2c(cccc2)N3C[C@@H](CCC3)N)cccc4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13466747,N1(C[C@@H](CCC1)N)c2c(cccc2)-c3cnccc3,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,19,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,19
+AZ13466753,Clc1cncc(c1N2CCC(CC2)C#N)-c3ccc(cc3)OC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13466768,F[C@@H]1[C@@H](CCN(C1)c2cc(c(cc2)Nc3nc(c(cn3)Cl)-c4c[nH]c5c4cccc5)OC)N,5.047595060422975,?,0E-15,,,,8.962,5.047595060422975,5.047595060422975,0.13929035,1,5.047595060422975,5.047595060422975,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13466778,S(=O)(=O)(N)c1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13466779,S(=O)(=O)(N1CCc2c1ccc(c2)Nc3nc(ncc3C)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,40,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,40
+AZ13466780,S(=O)(=O)(N6CCc1c(cccc1Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C)C6)CC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,42,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,42
+AZ13466781,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)Nc3ccc(cc3)OCC=C)N4[C@@H]5CN([C@H](C4)C5)C,4.919831856177098,?,0E-16,,,,12.0273,4.919831856177098,4.9198318561770975,0.13929035,1,4.9198318561770975,4.9198318561770975,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13466782,S(=O)(=O)(NCC=C)Cc1ccc(cc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,41,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,41
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+AZ13472292,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)-c3[nH]c4c(c3)cccc4)N5[C@@H]6CN([C@H](C5)C6)C,4.752471069912286,?,0E-15,,,,17.6819,4.752471069912286,4.752471069912286,0.13929035,1,4.752471069912286,4.752471069912286,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
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+AZ13472294,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)-c3sc(nc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13472295,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(c(cn2)C)-c4cc3nonc3cc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13472301,N1(CCNCC1)c2c(cccc2)-c3c4c(ccc3)NC(=O)O4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13472303,Clc1nc(c(cn1)C)Nc2c(cccc2)-c3[nH]nnn3,5.434766292296786,?,0E-15,,,,3.6748,5.434766292296786,5.434766292296786,0.13929035,1,5.434766292296786,5.434766292296786,,,,,0.203537606,,,,20,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,20
+AZ13472305,s1c(nc(c1-c2nc(ncc2)Nc3cc(ncc3)Nc4nc(nc(c4)N5CCCCC5)C)C)C,5.079292439668383,?,0E-15,,,,8.3312,5.079292439668383,5.079292439668383,0.13929035,1,5.079292439668383,5.079292439668383,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13475332,N1(C[C@@H](CCC1)N)c2c(cccc2)-c3cc(ccc3)C(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,22,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,22
+AZ13475368,N1(C[C@@H](CCC1)N)c2c(cccc2)-c3cc(ccc3)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,25.4627,4.594095546757405,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13475379,N(CCNC(=O)OC(C)(C)C)(C)c1c(cc(cc1)Nc3cc2c(cncc2)cc3)NC(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13475479,n21ncc(c1nc(cc2NC3CC3)-c4nnn(c4C5=CNC(=O)C=C5)C[C@H]6NCCC6)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13475480,n21ncc(c1nc(cc2NC3CC3)-c4n(nnc4C5=CNC(=O)C=C5)C[C@@H]6CNCC6)C#N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13475534,Clc1nc(c(cn1)C#N)Nc2c(cccc2)-c3[nH]nnn3,5.908544086944908,?,0E-15,,,,1.2344,5.908544086944908,5.908544086944908,0.13929035,1,5.908544086944908,5.908544086944908,,,,,0.203537606,,,,21,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13475714,Fc1c(cccc1)Nc2nc(nc3c2scc3)Nc4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13475727,S(=O)(=O)(C)c1cc(cc(c1)-c2nc3c(nc2)cccc3-c4cnccc4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13475731,Fc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)CC6CC6)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13475733,Fc1cc(c(cc1)OC)-c3c2nc(cnc2ccc3)-c4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13475734,Fc1ccc(cc1)-c3c2nc(cnc2ccc3)-c4cc(cc(c4)N5[C@@H]6CN([C@H](C5)C6)C)S(=O)(=O)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13475735,S(=O)(=O)(C1CC1)c2cc(cc(c2)Nc3nc(c(cn3)C)-c4c[nH]c5c4cccc5)N6[C@@H]7CN([C@H](C6)C7)C,5.404966978610421,?,0E-15,,,,3.9358,5.404966978610421,5.404966978610421,0.13929035,1,5.404966978610421,5.404966978610421,,,,,0.203537606,,,,37,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,37
+AZ13475740,S(=O)(=O)(C1CC1)c2cc(cc(c2)Nc3nc(ccn3)-c4c[nH]c5c4cccc5)N6[C@@H]7CN([C@H](C6)C7)C,5.039091818575957,?,0E-15,,,,9.1392,5.039091818575957,5.039091818575957,0.13929035,1,5.039091818575957,5.039091818575957,,,,,0.203537606,,,,36,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13475741,Fc1c(cccc1)Nc2nc(ncc2C)Nc3cc(cc(c3)N4[C@@H]5CN([C@H](C4)C5)C)S(=O)(=O)C6CC6,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,36,>26.93329211318291,<4.569710558612065,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,36
+AZ13475762,P1(=O)(CCC(CC1)N)c2cc(c(cc2)Nc3nc(c(cn3)C)-c4c[nH]c5c4cccc5)OC,4.545592702507529,?,0E-15,,,,28.4713,4.545592702507529,4.545592702507529,0.13929035,1,4.545592702507529,4.545592702507529,,,,,0.203537606,,,,33,4.7642,5.322010015225953,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13475847,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5ccc(cc5)NC(=O)C)C6CCNCC6,6.257824956776322,?,0E-16,,,,0.5523,6.257824956776322,6.2578249567763224,0.13929035,1,6.2578249567763224,6.2578249567763224,,,,,0.203537606,,,,37,,,,,,,,,,,,4.022,5.395557933739277,-10,1.304666673,UNMARKED,37
+AZ13475854,[nH]1ncc2c1nccc2-c3c(cccc3)N4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13475863,[nH]1ncc2c1nc(cc2)-c3c(cccc3)N4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13475958,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3cn(nc3)CC4CC4)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13475959,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3cn(nc3)C)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,31,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13475960,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3cn(nc3)CC)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,32,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,32
+AZ13475961,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3c[nH]c4ncncc43)N5[C@@H]6CN([C@H](C5)C6)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,34,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,34
+AZ13475963,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c4cc3c(n(nc3)C)cc4)N5[C@@H]6CN([C@H](C5)C6)C,5.605583344334648,?,0E-15,,,,2.4798,5.605583344334648,5.605583344334648,0.13929035,1,5.605583344334648,5.605583344334648,,,,,0.203537606,,,,35,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,35
+AZ13475964,S(=O)(=O)(C)c1cc(cc(c1)Nc2nc(ccn2)-c3cc(c(cc3)C)N)N4[C@@H]5CN([C@H](C4)C5)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13476095,[nH]1ncc2c1c(ccc2)-c3c(cccc3)N4CCNCC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,21,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,21
+AZ13476101,n1(ncc(c1)-c2nc(c(nc2)N)-c3n(c4c(n3)cccc4)-c5ccc(cc5)NC(=O)C)C6CCN(CC6)C,6.262250926108443,?,0E-15,,,,0.5467,6.262250926108443,6.262250926108443,0.13929035,1,6.262250926108443,6.262250926108443,,,,,0.203537606,,,,38,,,,,,,,,,,,4.5836,5.338793289,-10,1.304666673,UNMARKED,38
+AZ13476105,[nH]1nnnc1-c2c(cccc2)Nc3nc(ncc3C)NC4CC4,5.443142921632784,?,0E-15,,,,3.6046,5.443142921632784,5.443142921632784,0.13929035,1,5.443142921632784,5.443142921632784,,,,,0.203537606,,,,23,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13476106,N(CCN)(C)c1c(cc(cc1)Nc3cc2c(cncc2)cc3)NC(=O)C,4.538229936486811,?,0E-15,,,,28.9581,4.538229936486811,4.538229936486811,0.13929035,1,4.538229936486811,4.538229936486811,,,,,0.203537606,,,,26,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
+AZ13476108,[nH]1nnnc1-c2c(cccc2)Nc3nc(ncc3C)Nc4ccc(cc4)N5CCN(CC5)C,6.544698228342924,?,0E-15,,,,0.2853,6.544698228342924,6.544698228342924,0.13929035,1,6.544698228342924,6.544698228342924,,,,,0.203537606,,,,33,,,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,33
+AZ13476117,Brc1c2c(cc(c1)F)C(=O)NC=N2,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13480070,Clc1c(cccc1)N2NC(=CC2=O)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13493831,n1(nccn1)-c2cc(ccc2)Nc3nc(ncc3C(=O)N)N[C@@H]4[C@@H](CCCC4)N,6.146030590929391,,,?,0E-15,,,,,0.13929035,,,,Active,0.714446,6.146030590929391,6.146030590929391,0.203537606,1,6.146030590929391,6.146030590929391,29,,,,,,,,Active,8.52004,5.069558366296857,,,,-10,1.304666673,UNMARKED,29
+AZ13493853,Brc1cc(ccc1)[S@@]2(=NC(=O)C(N2)(C)C)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13510911,n1(ncc2c1cc(cc2)NC3CCCCC3)-c4nc(cnc4)NCCCN,7.551645204308414,,,0.04368,0.061772848,,,,,0.13929035,,,,Active,0.028077265,7.551645204308414,"7.582531628373324, 7.520758780243503",0.203537606,2,7.520758780243503,7.582531628373324,27,0.014768886,7.830652255492608,,,,,,Active,>9.398467240877915,<5.026942968007378,,,,-10,1.304666673,UNMARKED,27
+AZ13510913,n1(ncc2c1ccc(c2)NC(C)C)-c3nc(cnc3)NCCCN,5,,,?,0,,,,,0.13929035,,,,Active;Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,24,1.1427,5.942067772619391,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13510917,n1(ncc2c1ccc(c2)OC(C)C)-c3nc(cnc3)NCCCN,5.322141680932534,,,0.092484752,0.130793191,,,,,0.13929035,,,,Active,4.762755849295658,5.322141680932534,"5.256745085675649, 5.38753827618942",0.203537606,2,5.256745085675649,5.387538276,24,0.3088,6.510322708336301,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13510919,n1(nc2c(c1)ccc(c2)OC3CCCCC3)-c4nc(cnc4)NCCCN,6.602805880815278,,,?,0E-15,,,,,0.13929035,,,,Active,0.249571,6.602805880815278,6.602805880815278,0.203537606,1,6.602805880815278,6.602805880815278,27,0.0187,7.728158393463501,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,27
+AZ13515983,n1(ncc2c1cc(cc2)NC3CCCCC3)-c4nc(cnc4)OCCCN,6.924078654117630,,,0.045073553,0.06374363,,,,,0.13929035,,,,Active,0.1191026284344724,6.924078654117630,"6.955950469349115, 6.892206838886145",0.203537606,2,6.892206838886145,6.955950469349115,27,0.02016854,7.695325542273485,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13518606,n1(ncc2c1cc(cc2)NC3CCCCC3)-c4nc(cnc4)NCCN,7.497604155052136,,,0.068831084,0.097341853,,,,,0.13929035,,,,Active,0.03179771,7.497604155052136,"7.448933228551649, 7.546275081552623",0.203537606,2,7.448933228551649,7.546275081552623,26,0.012074767,7.918121238009022,,,,,,Active,12.6094,4.899305578207936,,,,-10,1.304666673,UNMARKED,26
+AZ13518769,c1(cc(c(cc1Cl)N2CCN(CC2)C)Nc3nccc(n3)-c4c[nH]c5c4cccc5)C.c6(cc(c(cc6Cl)C)Nc7nccc(n7)-c8c[nH]c9c8cccc9)N%10CCN(CC%10)C,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,62,9.9195,5.003510218240337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13520634,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)NC(=O)OC(C)(C)C,6.011591333229952,,,?,0E-15,,,,,0.13929035,,,,Active,0.973663,6.011591333229952,6.011591333229952,0.203537606,1,6.011591333229952,6.011591333229952,33,>30,<4.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13520676,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)N,7.454376608566493,,,0.1490387195977389,0.775384557,,,,,0.13929035,,,,Active,0.035125571,7.454376608566493,"7.294182455331377, 6.941524626701182, 7.5827941132356695, 7.4290346457153165, 7.420464479228887, 7.484550065040282, 7.443629947567188, 7.359785979933232, 7.284294082871967, 7.3010056758539426, 7.235984608735911, 7.379496460373442, 7.19521131593798, 7.480754955449795, 7.280857721967528, 7.414033076715013, 7.410044816518883, 7.62245881253862, 7.451782613749665, 7.5619341334096495, 7.513831735620058, 7.520593142955697, 7.450184116670403, 7.344003432870039, 7.390558207540505, 7.668198298576344, 7.593746037283256, 7.367475898418651, 7.197632718258912, 7.416584699740252, 7.593838075909305, 7.511557870693997, 7.518858472027096, 7.716909183649479, 7.439952222288109, 7.294714592007415, 7.6778427517669225, 7.41305280760771, 7.374152728882191, 7.48853108683349, 7.610677952156181, 7.5001136823928505, 7.4574471814800285, 7.644866606436007, 7.530717138143856, 7.50532512116618, 7.682410889468299, 7.6145581817834165, 7.35570422925053, 7.692206689796554, 7.425216606824224, 7.542296700084123, 8.014293817186585",0.203537606,53,6.941524626701182,7.716909183649479,26,0.019475454,7.710512417019686,,,,,,Active,8.574681855,5.066781984556462,,,,-10,1.304666673,UNMARKED,26
+AZ13520979,n1(ncc2c1cc(cc2)OCCOC)-c3nc(cnc3)NCCCN,6.710980468700731,,,0.007936572,0.011224008,,,,,0.13929035,,,,Active,0.1945447571254491,6.710980468700731,"6.716592472636384, 6.705368464765078",0.203537606,2,6.705368464765078,6.716592472636384,25,0.012973049,7.886957942012088,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13525458,Fc1c(cccc1-n2c(nc3c2ccnc3)-c4nc(cnc4N)-c5cc(ccc5)NC(=O)C)F,7.950406010071216,,,?,0E-15,,,,,0.13929035,,,,Active,0.0112097,7.950406010071216,7.950406010071216,0.203537606,1,7.950406010071216,7.950406010071216,34,0.0033,8.481486060122112,,,,,,Active,?,?,,,,-10,1.304666673,UNMARKED,34
+AZ13525497,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CC4)N,7.564467809338544,,,0.088649412,0.125369201,,,,,0.13929035,,,,Active,0.027260398,7.564467809338544,"7.501783208790755, 7.627152409886332",0.203537606,2,7.501783208790755,7.627152409886332,25,0.011036304,7.957176355851572,,,,,,Not Active,>10,<5,,,,-10,1.304666673,UNMARKED,25
+AZ13527067,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCN4CCCC4,6.523817026,,,0.017313128,0.02448446,,,,,0.13929035,,,,Active,0.299352558,6.523817026,"6.53605925617094, 6.51157479581922",0.203537606,2,6.511574796,6.536059256,28,0.095130489,7.021680269337606,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13527552,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cc(c3)C(=O)O)NCCN,6.348950826410938,,,?,0E-15,,,,,0.13929035,,,,Active,0.447764,6.348950826410938,6.348950826410938,0.203537606,1,6.348950826410938,6.348950826410938,26,0.054,7.267606240177032,,,,,,Active,33.9169,4.469583849057376,,,,-10,1.304666673,UNMARKED,26
+AZ13527697,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCNC,6.955222287904044,,,0.033329807,0.047135466,,,,,0.13929035,,,,Active,0.1108607244022878,6.955222287904044,"6.93165455507526, 6.978790020732829",0.203537606,2,6.931654555,6.978790020732829,24,0.019408503,7.712007954435750,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13530251,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCN(C)C,4.991157597598615,,,0.8840490269754178,2.354801862844734,,,,,0.13929035,,,,Not Active;Active,>10.20569070479366,<4.991157597598615,"<5, <5, <4.499900808084277, 4.050542658532031, 6.405344521376765",0.203537606,5,4.050542658532031,6.405344521376765,25,0.042265825,7.374010644968310,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13530938,[nH]1ncc2c1cc(cc2)-c3ccccc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,15,16.0089,4.795638508202021,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,15
+AZ13530952,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)NCCCN5CCCC5,6.717138570634624,,,0.097398471,0.137742239,,,,,0.13929035,,,,Active,0.1918056647390791,6.717138570634624,"6.786009690292903, 6.648267450976346",0.203537606,2,6.648267450976346,6.786009690292903,30,0.013589702,7.866790067060448,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13530954,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)NCCCN,6.666775373376266,,,0.1621540656546950,0.229320479,,,,,0.13929035,,,,Active,0.215389549,6.666775373376266,"6.78143561279767, 6.552115133954863",0.203537606,2,6.552115133954863,6.781435613,26,<0.003000000000000003,>8.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13534653,[S@]1(=NC(=O)[C@@H](N1)C)(=O)c2cc(ccc2)-c3ccc(cc3)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13534774,[S@]1(=NC(=O)[C@@H](N1)C)(=O)c2cc(ccc2)-c3cc(ccc3)C#N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13540420,Brc1cc(ccc1)[S@@]2(=NC(=O)C3(N2)CC3)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13544614,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@@H](CCC5)N,7.219910165966197,,,0.058305829,0.082456894,,,,,0.13929035,,,,Active,0.060268424,7.219910165966197,"7.1786817187288765, 7.261138613203517",0.203537606,2,7.1786817187288765,7.261138613203517,28,0.0046,8.337242168318426,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13546547,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@H](CC5)N,7.143237889473915,,,?,0E-15,,,,,0.13929035,,,,Active,0.0719055,7.143237889473915,7.143237889473915,0.203537606,1,7.143237889473915,7.143237889473915,27,<0.003,>8.522878745280337,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13546548,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5CCC(CC5)N,7.435304646134220,,,0.095424557,0.134950702,,,,,0.13929035,,,,Active,0.036702475,7.435304646134220,"7.502779997285513, 7.367829294982928",0.203537606,2,7.367829294982928,7.502779997285513,28,0.0031,8.508638306165727,,,,,,Not Active,>100,<4.666666666666667,,,,-10,1.304666673,UNMARKED,28
+AZ13546582,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@H](CCC5)N,7.751276935738402,,,0.059766788,0.084523002,,,,,0.13929035,,,,Active,0.017730585,7.751276935738402,"7.793538436698612, 7.709015434778191",0.203537606,2,7.709015434778191,7.793538436698612,28,<0.003,>8.522878745280337,,,,,,Not Active,>10,<5,,,,-10,1.304666673,UNMARKED,28
+AZ13546583,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@@H](CC5)N,7.094733674698272,,,0.047175984,0.066716917,,,,,0.13929035,,,,Active,0.080401902,7.094733674698272,"7.061375216286068, 7.128092133110476",0.203537606,2,7.061375216286068,7.128092133110476,27,0.007,8.154901959985743,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13548089,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)N5C[C@@H](CCC5)N,7.559490829317076,,,0.062883121,0.088930162,,,,,0.13929035,,,,Active,0.027574597,7.559490829317076,"7.515025748226837, 7.603955910407316",0.203537606,2,7.515025748226837,7.603955910407316,30,0.005258327,8.279152432179641,,,,,,Not Active,>31.63,<4.833300269361426,,,,-10,1.304666673,UNMARKED,30
+AZ13561286,Brc1cc(ccc1)[S@@]2(=NC(=O)C3(N2)CCCC3)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13564622,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CC4,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,24,>30,<4.522878745280337,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13565197,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCN4CCOCC4=O,5.045844358144104,?,0E-16,,,,8.9982,5.045844358144104,5.0458443581441035,0.13929035,1,5.0458443581441035,5.0458443581441035,,,,,0.203537606,,,,29,1.2504,5.902951034988869,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13565199,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCN4CCCC4=O,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,12.7727,4.893717288237295,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13565201,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4[C@H](CCC4)C5(CC5)O,6.050219792,?,0E-12,,,,0.8908,6.050219792,6.050219792,0.13929035,1,6.050219792,6.050219792,,,,,0.203537606,,,,28,0.1186,6.925915310971757,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,28
+AZ13565207,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H]4[C@@H](CCCC4)O,5.817186048742634,?,0E-15,,,,1.5234,5.817186048742634,5.817186048742634,0.13929035,1,5.817186048742634,5.817186048742634,,,,,0.203537606,,,,27,0.3662,6.436281660034322,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13565214,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCOC,5.392041272936019,?,0E-15,,,,4.0547,5.392041272936019,5.392041272936019,0.13929035,1,5.392041272936019,5.392041272936019,,,,,0.203537606,,,,24,0.4026,6.395126229447364,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13565216,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCOC,5.892416968808678,?,0E-16,,,,1.2811,5.892416968808678,5.8924169688086785,0.13929035,1,5.8924169688086785,5.8924169688086785,,,,,0.203537606,,,,24,0.1313,6.881735273910521,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,24
+AZ13565217,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC4CCN(CC4)C(=O)OCC,5.062101139092084,?,0E-15,,,,8.6676,5.062101139092084,5.062101139092084,0.13929035,1,5.062101139092084,5.062101139092084,,,,,0.203537606,,,,31,1.662,5.779368980551908,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,31
+AZ13565222,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4[C@H](CCC4)COC,5.568684493464475,?,0E-15,,,,2.6997,5.568684493464475,5.568684493464475,0.13929035,1,5.568684493464475,5.568684493464475,,,,,0.203537606,,,,27,0.1648,6.783042792638903,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,27
+AZ13565226,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)(O)COC,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,29,24.8578,4.604537310535047,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,29
+AZ13565228,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCCN4CCN(CC4)C,5.504708190692986,,,0.045689226,0.064614323,,,,,0.13929035,,,,Active,3.128180534943596,5.504708190692986,"5.472401029213917, 5.537015352172055",0.203537606,2,5.472401029213917,5.537015352172055,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13565229,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC4,5.879097182385473,?,0E-15,,,,1.321,5.879097182385473,5.879097182385473,0.13929035,1,5.879097182385473,5.879097182385473,,,,,0.203537606,,,,23,0.1264,6.898252926053634,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,23
+AZ13565688,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)C(=O)NCC(=O)N,4.522878745280337,?,0E-15,,,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,,,,,0.203537606,,,,26,5.9364,5.226476843588194,,,,,,,,,,>30,<4.522878745280337,-10,1.304666673,UNMARKED,26
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+AZ13605037,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5nc([nH]c5)C,6.664792428304035,,,0.075588965,0.106898939,,,,,0.13929035,,,,Active,0.2163752445336573,6.664792428304035,"6.718241897795981, 6.611342958812089",0.203537606,2,6.611342958812089,6.718241897795981,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13605052,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5n(ccn5)C,6.873505348816329,,,0.045485778,0.064326604,,,,,0.13929035,,,,Active,0.1338118734642035,6.873505348816329,"6.841342046909755, 6.9056686507229035",0.203537606,2,6.841342046909755,6.9056686507229035,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13606406,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5[nH]ccn5,6.692163182751798,,,0.02643097,0.037379036,,,,,0.13929035,,,,Active,0.2031593512147546,6.692163182751798,"6.7108527006324135, 6.673473664871182",0.203537606,2,6.673473664871182,6.7108527006324135,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13606409,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5nc(oc5C)C,6.328536093967674,,,0.2970059258902529,0.420029808,,,,,0.13929035,,,,Active,0.4693144282408117,6.328536093967674,"6.538550998217261, 6.118521189718087",0.203537606,2,6.118521189718087,6.538550998217261,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13606411,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5c(nccc5)OC,6.496855647604716,,,0.024057943,0.034023069,,,,,0.13929035,,,,Active,0.3185256072908424,6.496855647604716,"6.513867182154296, 6.479844113055136",0.203537606,2,6.479844113055136,6.513867182154296,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13606412,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5cc(ccc5)C#N,6.290735718432674,,,0.3496322676932128,0.494454695,,,,,0.13929035,,,,Active,0.5119933044552438,6.290735718432674,"6.537963065840175, 6.043508371025173",0.203537606,2,6.043508371025173,6.537963065840175,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13606414,s1c(nc(c1)C)CN2CCC(CC2)CNc3nc(cnc3)-n4ncc5c4cc(cc5)NC(C)C,5.739129958619348,,,?,0E-16,,,,,0.13929035,,,,Active,1.82335,5.739129958619348,5.7391299586193485,0.203537606,1,5.7391299586193485,5.7391299586193485,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13606415,Fc1ncccc1CN2CCC(CC2)CNc3nc(cnc3)-n4ncc5c4cc(cc5)NC(C)C,6.572802867509404,,,?,0E-15,,,,,0.13929035,,,,Active,0.267422,6.572802867509404,6.572802867509404,0.203537606,1,6.572802867509404,6.572802867509404,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13606419,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4CCN(CC4)Cc5c(noc5C)C,6.042506670586518,,,0.1349440037275948,0.19083964,,,,,0.13929035,,,,Active,0.9067620369810372,6.042506670586518,"6.137926490702763, 5.947086850470273",0.203537606,2,5.947086850470273,6.137926490702763,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13606420,Fc1cnccc1CN2CCC(CC2)CNc3nc(cnc3)-n4ncc5c4cc(cc5)NC(C)C,5.827808319025244,,,0.068658759,0.097098148,,,,,0.13929035,,,,Active,1.486591622201605,5.827808319025244,"5.876357393141711, 5.7792592449087765",0.203537606,2,5.7792592449087765,5.876357393141711,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13611210,Brc1c(cccc1)[S@@]2(=NC(=O)CN2)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13611212,Brc1ccc(cc1)[S@@]2(=NC(=O)CN2)=O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13613894,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCc4[nH]cnc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13623733,n1(ncc2c1cccc2)-c3nc(cnc3)NCCCN,5.569574554223338,,,0.049252112,0.069653005,,,,,0.13929035,,,,Active,2.694172790895194,5.569574554223338,"5.604401056900476, 5.5347480515462",0.203537606,2,5.534748052,5.604401056900476,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13624231,N1(NC(=CC1=O)C)c2cc(ccc2)Oc3cc(ccc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13625076,n1(ncc2c1cc(cc2)OC(C)C)-c3nc(cnc3)NCCCN,7.182642508569845,,,0.205842053,0.383454125,,,,,0.13929035,,,,Active,0.06566856,7.182642508569845,"7.034165433797684, 7.09614253318325, 7.4176195587286",0.203537606,3,7.034165433797684,7.417619559,24,,,,,,,,Active,9.72106,5.012286376323608,,,,-10,1.304666673,UNMARKED,24
+AZ13625490,N1(NC(=CC1=O)C)c2ccc(cc2)Oc3ccc(cc3)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13632713,[nH]1ncc(c1)-c5cc2c(ncc3c2N(C(=O)N3C)C4(CCOCC4)C)cc5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,27,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,27
+AZ13653980,S1(=NC(=O)C(N1)CC2CCNCC2)(=O)c3ccccc3,5.5,,,?,1,,,,,0.13929035,,,,Not Active,>10,<5.5,"<6, <5",0.203537606,2,<5,<6,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13653981,S1(=NC(=O)C(N1)CCC2CCNCC2)(=O)c3ccccc3,5.5,,,?,1,,,,,0.13929035,,,,Not Active,>10,<5.5,"<6, <5",0.203537606,2,<5,<6,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13653983,S1(=NC(=O)C(N1)CC2CCNCC2)(=O)c3ccccc3,5.5,,,?,1,,,,,0.13929035,,,,Not Active,>10,<5.5,"<6, <5",0.203537606,2,<5,<6,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13653984,S1(=NC(=O)C(N1)CCC2CCNCC2)(=O)c3ccccc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13665898,Clc1c(c(ccc1)Cl)C(=O)n2nc(c3c2cccc3)-c4ccc(cc4)C(=O)O,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13687930,S2c1c(cccc1)N(c3c2cccc3)C[C@@H]4CN(CCC4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, NV",0.203537606,2,<5,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13728133,[nH]1c4c(cc1-c2nc(ncc2)NC3CCOCC3)C(=O)NCC4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,23,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,23
+AZ13732754,s2c1ncnc(c1c3c2CC[C@@H]3C[C@H](O)C(=O)N)O[C@@H]4CC[C@H](CC4)N5CCOCC5,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,31,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,31
+AZ13733814,[nH]2c1ncc(cc1c(c2)-c3c[nH]c(c3)C(=O)N[C@H](C)c4ccccc4)-c5ccncc5,6.424755561872578,,,?,0E-15,,,,,0.13929035,,,,Active,0.376049,6.424755561872578,6.424755561872578,0.203537606,1,6.424755561872578,6.424755561872578,31,,,,,,,,Active,71.9254,4.143117714181332,,,,-10,1.304666673,UNMARKED,31
+AZ13735485,[nH]1nc(c2c1ccc(c2)C(=O)N[C@@H]3CNCCC3)-c4cc(ncc4)C,6.673799365007537,,,?,0E-15,,,,,0.13929035,,,,Active,0.211934,6.673799365007537,6.673799365007537,0.203537606,1,6.673799365007537,6.673799365007537,25,,,,,,,,Active,6.37342,5.195627461141633,,,,-10,1.304666673,UNMARKED,25
+AZ13737894,n1(nc(c(c1)NC(=O)c2nc(oc2)-c3cc(ncc3)C)C(=O)N)C4CCOCC4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,29,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,29
+AZ13738050,N4(Cc1cc(ccc1)Nc2nc(ccn2)-c3cc(ccc3)OCCC=CC4)C,6.064563275,,,?,0E-14,,,,,0.13929035,,,,Active,0.86186,6.064563275,6.064563275,0.203537606,1,6.064563275,6.064563275,28,,,,,,,,Active,30.4602,4.516267249436902,,,,-10,1.304666673,UNMARKED,28
+AZ13738356,[nH]1c(nc2c1cc(cc2C(=O)N)OC)-c3ccc(cc3)O,5.204863210917117,,,0.1299632190092456,0.183795747,,,,,0.13929035,,,,Active,6.239313232520067,5.204863210917117,"5.112965337450847, 5.296761084383387",0.203537606,2,5.112965337450847,5.296761084383387,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13741284,[nH]1nc(c2c1ncnc2N[C@@H]3CC[C@H](CC3)N(C)C)C(C)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,22,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,22
+AZ13743289,n1(ncc(c1C)-c3cnc2[nH]cc(c2c3)-c4c[nH]c(c4)C(=O)NCc5ccccc5)C,5.918325114294272,,,?,0E-15,,,,,0.13929035,,,,Active,1.20691,5.918325114294272,5.918325114294272,0.203537606,1,5.918325114294272,5.918325114294272,31,,,,,,,,Active,22.8765,4.640610419868507,,,,-10,1.304666673,UNMARKED,31
+AZ13744823,Clc1c(nc(nc1)NC2CCOCC2)-c3[nH]c4c(c3)C(=O)NCC4,6.179361181197053,,,?,0E-15,,,,,0.13929035,,,,Active,0.661666,6.179361181197053,6.179361181197053,0.203537606,1,6.179361181197053,6.179361181197053,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13745792,Clc1c(nc(nc1)Nc2c(cccc2)OC)-c3[nH]c4c(c3)C(=O)NCC4,6.017590357652137,,,?,0E-15,,,,,0.13929035,,,,Active,0.960306,6.017590357652137,6.017590357652137,0.203537606,1,6.017590357652137,6.017590357652137,26,,,,,,,,Active,39.6891,4.401328749151928,,,,-10,1.304666673,UNMARKED,26
+AZ13750298,Clc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@@H](CCC4)N,8.123471607475701,,,0.2417494893022228,0.551486249,,,,,0.13929035,,,,Active,0.007525379,8.123471607475701,"8.47144450536093, 8.085820329184003, 7.919958256275004, 8.016663339082868",0.203537606,4,7.919958256275004,8.471444505,28,,,,,,,,Active,1.631822715309479,5.787327025695546,,,,-10,1.304666673,UNMARKED,28
+AZ13750420,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@@H](CCC4)N,8.497915611460138,,,0.2860196264722296,0.666904923,,,,,0.13929035,,,,Active,0.003177491,8.497915611460138,"8.846044964971854, 8.377932148459987, 8.179140042462878, 8.588545289945833",0.203537606,4,8.179140042462878,8.846044964971854,28,,,,,,,,Active,0.8547056672012887,6.068183416403459,,,,-10,1.304666673,UNMARKED,28
+AZ13754312,[nH]1c4c(cc1-c2nc(ncc2C#N)NC3CCOCC3)C(=O)NCC4,5.318330108436722,,,?,0E-15,,,,,0.13929035,,,,Active,4.80474,5.318330108436722,5.318330108436722,0.203537606,1,5.318330108436722,5.318330108436722,25,,,,,,,,Active,26.2018,4.581668872679670,,,,-10,1.304666673,UNMARKED,25
+AZ13754424,Clc2cc1oc(nc1cc2)-c3cnccc3N4C[C@H](CCC4)N,5.323160195943130,,,0.2119967358302638,0.376997443,,,,,0.13929035,,,,Active,4.751599238475915,5.323160195943130,"5.567667392970385, 5.190669949829184, 5.211143245029822",0.203537606,3,5.190669949829184,5.567667392970385,23,,,,,,,,Not Active,>100,<4.666666666666667,,,,-10,1.304666673,UNMARKED,23
+AZ13754499,Clc2cc1[nH]c(nc1cc2)-c3cnccc3N4C[C@H](CCC4)N,4.038799669065641,,,0.6796712720824388,0.961200331,,,,,0.13929035,,,,Active;Not Active,91.4535,4.038799669065641,"4.038799669065641, <5",0.203537606,2,4.038799669065641,<5,23,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,23
+AZ13754515,[nH]1c(nc2c1c(ccc2)OC(C)C)-c3cnccc3N4C[C@H](CCC4)N,4.588040241430690,,,0.5227363124305814,1,,,,,0.13929035,,,,Active;Not Active,>25.8202093125031,<4.588040241430690,"<4, <5, 4.764120724292069",0.203537606,3,<4,<5,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13754710,[nH]2c1ncnc(c1c(c2)C(C)C)N[C@@H]3CC[C@H](CC3)N(C)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,22,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,22
+AZ13755112,[nH]1c(nc2c1c(ccc2)-c3ccccc3)-c4cnccc4N5C[C@H](CCC5)N,5.711561845091847,,,0.1170664055140393,0.266198733,,,,,0.13929035,,,,Active,1.942845004031518,5.711561845091847,"5.750586383770571, 5.540782471644337, 5.806981204213761, 5.747897320738718",0.203537606,4,5.540782471644337,5.806981204213761,28,,,,,,,,Not Active;Active,85.7617,4.066706618820827,,,,-10,1.304666673,UNMARKED,28
+AZ13756417,[nH]1nc(c2c1ccnc2N[C@@H]3CC[C@H](CC3)N(C)C)C(C)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,22,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,22
+AZ13756707,N1(C[C@H](CCC1)N)c2c(cncc2)-c3nc4c(o3)cccc4OC(C)C,5.003866831820403,,,0.2604646139827734,0.592243483,,,,,0.13929035,,,,Active;Not Active,>9.911358113325292,<5.003866831820403,"4.777504633215857, 4.868214578061221, <5, 5.369748116004534",0.203537606,4,4.777504633215857,5.369748116004534,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13756951,Clc2cc1n(c(nc1cc2)-c3cnccc3)CCCN,4.313591987291160,,,0.3963589501628458,0.693367232,,,,,0.13929035,,,,Active;Not Active,48.57446351664628,4.313591987291160,"4.306632767706524, 4.320551206875797, <5",0.203537606,3,4.306632767706524,<5,20,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,20
+AZ13757277,N1(C[C@H](CCC1)N)c2c(cncc2)-c3nc4c(o3)c(ccc4)OC(C)C,5.146498455471163,,,0.1734575608914932,0.3103590660671545,,,,,0.13929035,,,,Active,>7.13676743244408,<5.146498455471163,"5.290148541747745, 5.3031021731020305, <5, 4.992743107034876",0.203537606,4,4.992743107034876,5.3031021731020305,26,,,,,,,,Active,66.5894,4.176594898275545,,,,-10,1.304666673,UNMARKED,26
+AZ13760398,[nH]1c4c(cc1-c2cnccc2N3C[C@H](CCC3)N)cccc4OC(C)C,6.495192036315315,,,0.1468845832483283,0.333200732,,,,,0.13929035,,,,Active,0.3197480935072359,6.495192036315315,"6.708324853502611, 6.432034267582116, 6.4652849030312876, 6.375124121145245",0.203537606,4,6.375124121145245,6.708324853502611,26,,,,,,,,Not Active;Active,32.39,4.489589051989823,,,,-10,1.304666673,UNMARKED,26
+AZ13760446,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CC4)N,7.367748128317082,,,0.01514479,0.021417968,,,,,0.13929035,,,,Active,0.042879713,7.367748128317082,"7.35703914428307, 7.378457112351093",0.203537606,2,7.357039144,7.378457112351093,25,,,,,,,,Active,11.0989,4.954720061537907,,,,-10,1.304666673,UNMARKED,25
+AZ13760447,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CC4)N,7.249957566256372,,,0.0147745,0.020894298,,,,,0.13929035,,,,Active,0.056239627,7.249957566256372,"7.260404715281521, 7.239510417231223",0.203537606,2,7.239510417231223,7.260404715281521,25,,,,,,,,Not Active;Active,20.111,4.696566333993796,,,,-10,1.304666673,UNMARKED,25
+AZ13761148,[nH]1c(nc2c1cccc2)-c3cnccc3N4C[C@H](CCC4)N,4.5,,,?,1,,,,,0.13929035,,,,Not Active;Active,>100,<4.5,"<5, <5, <4, <4, <4",0.203537606,5,<4,<5,22,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,22
+AZ13761150,Clc1c(ccc(c1)-c2[nH]nc(c2)N)OC(C)C,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<5, <5, <4, <4",0.203537606,4,<4,<5,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13761206,Clc1cc(ccc1)[C@H](N3Cc2n(c(cc2C3=O)-c4nc(ncc4)NC5CCOCC5)C)CO,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13762568,Fc1c(c(ccc1)F)-c3c2[nH]c(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.297183780575912,,,0.1864149851342930,0.369387763,,,,,0.13929035,,,,Active,0.5044477850123519,6.297183780575912,"6.326366349471542, 6.467286377827269, 6.097898614428926",0.203537606,3,6.097898614428926,6.467286377827269,30,,,,,,,,Not Active;Active,18.7745,4.726431620242965,,,,-10,1.304666673,UNMARKED,30
+AZ13762622,n1(c(nc2c1c(ccc2)OC(C)C)-c3cnccc3)CCCN,4.624975202021069,,,?,1.499900808084277,,,,,0.13929035,,,,Not Active,>100,<4.624975202021069,"<5, <5.499900808084277, <4, <4",0.203537606,4,<4,<5.499900808084277,23,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,23
+AZ13763471,[nH]1nc(cc1-c2cc(c(cc2)OC(C)C)NCCN)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13763489,n1(c(nc2c1c(ccc2)OC(C)C)-c3cnccc3)CCCCN,4.537097668201670,,,0.4941160707989745,1,,,,,0.13929035,,,,Not Active;Active,>29.03369644141453,<4.537097668201670,"<5, <5, 4.039408416927025, <4, 4.646079924081325",0.203537606,5,<4,<5,24,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,24
+AZ13763865,[nH]2c1cnccc1cc2C(=O)NCc3ccccc3,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ13764559,[nH]1nc(cc1-c2cc(c(cc2)OC(C)C)NC)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13764624,Clc1cc(cc(c1)-c2[nH]nc(c2)N)NCCN,4.578302658397436,,,0.089764464,0.126946123,,,,,0.13929035,,,,Active,26.40567912855112,4.578302658397436,"4.641775719811957, 4.514829596982915",0.203537606,2,4.514829596982915,4.641775719811957,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13764695,[nH]2c1c(c(ccc1)OC(C)C)cc2-c3cnccc3N4C[C@H](CCC4)N,4,,,?,0,,,,,0.13929035,,,,Not Active;Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13765758,N(CCN)(C)c1c(cccc1C(=O)Nc2c(nccc2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765759,N(CCN)(C)c1c(cccc1C(=O)Nc2c(cncc2)C)OC(C)C,5.510272081,,,?,0E-13,,,,,0.13929035,,,,Active,3.08836,5.510272081,5.510272081,0.203537606,1,5.510272081,5.510272081,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765760,N(CCN)(C)c1c(cccc1C(=O)Nc2ncccc2C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765761,s1c(nnc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13765762,[nH]1nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13765763,s1nncc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4.223385247761097,,,?,0E-15,,,,,0.13929035,,,,Active,59.7881,4.223385247761097,4.223385247761097,0.203537606,1,4.223385247761097,4.223385247761097,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13765764,[nH]1nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765765,n1(nccc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765766,N(CCN)(C)c1c(cccc1C(=O)Nc2ncc(cc2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765767,N(CCN)(C)c1c(cccc1C(=O)Nc2noc(c2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765768,s1c(nnc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765769,N(CCN)(C)c1c(cccc1C(=O)Nc2nc(ccc2)C)OC(C)C,4.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>31.63,<4.499900808084277,<4.499900808084277,0.203537606,1,<4.499900808084277,<4.499900808084277,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765770,N(CCN)(C)c1c(cccc1C(=O)Nc2nccc(c2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765771,N(CCN)(C)c1c(cccc1C(=O)Nc2cnncc2)OC(C)C,4.286732961859432,,,?,0E-15,,,,,0.13929035,,,,Active,51.6734,4.286732961859432,4.286732961859432,0.203537606,1,4.286732961859432,4.286732961859432,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765772,N(CCN)(C)c1c(cccc1C(=O)Nc2ncccc2)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765773,N(CCN)(C)c1c(cccc1C(=O)Nc2cnccc2)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765774,s1c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13765775,N(CCN)(C)c1c(cccc1C(=O)Nc2nocc2)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13765776,n1(nc(c(n1)C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765777,n1(c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765778,n1(nc(c(c1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765779,N(CCN)(C)c1c(cccc1C(=O)Nc2ncc(nc2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765780,n1(nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765781,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3cncnc3)OC(C)C,4.055632684704542,,,0.055937711,0.111870512,,,,,0.13929035,,,,Active,>87.97662863436182,<4.055632684704542,"4.055027542295615, <4, 4.111870511818011",0.203537606,3,<4,4.111870511818011,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765782,n1(nnc(n1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765783,n1(nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765784,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3nnccc3)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765785,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3onc(c3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765786,n1(cnc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765787,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3c(noc3C)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765788,n1(ncc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4.547414768000873,,,?,0E-15,,,,,0.13929035,,,,Active,28.3521,4.547414768000873,4.547414768000873,0.203537606,1,4.547414768000873,4.547414768000873,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765789,n1(ncnc1NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765790,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3c(nccc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765791,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3cnc(cc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765792,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3c(cncc3)C)OC(C)C,4.242163067303001,,,?,0E-15,,,,,0.13929035,,,,Active,57.2581,4.242163067303001,4.242163067303001,0.203537606,1,4.242163067303001,4.242163067303001,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765793,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3ncccc3C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765794,s1c(nnc1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4.826834135163473,,,?,0E-15,,,,,0.13929035,,,,Active,14.8993,4.826834135163473,4.826834135163473,0.203537606,1,4.826834135163473,4.826834135163473,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765795,s1c(ncc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765796,[nH]1nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4.375562163762741,,,?,0E-15,,,,,0.13929035,,,,Active,42.1151,4.375562163762741,4.375562163762741,0.203537606,1,4.375562163762741,4.375562163762741,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765797,s1nncc1NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4.389345159,,,?,0E-14,,,,,0.13929035,,,,Active,40.7995,4.389345159,4.389345159,0.203537606,1,4.389345159,4.389345159,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765798,s1c(nc(c1)C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4.680138488306172,,,?,0E-15,,,,,0.13929035,,,,Active,20.8863,4.680138488306172,4.680138488306172,0.203537606,1,4.680138488306172,4.680138488306172,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765799,[nH]1nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765800,n1(nccc1NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765801,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3ncc(cc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765802,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3nccnc3)OC(C)C,5.158494241341654,,,0.01793105,0.035837844,,,,,0.13929035,,,,Active,6.942338070551218,5.158494241341654,"5.140956020323532, 5.1767938641193405, 5.157732839582091",0.203537606,3,5.140956020323532,5.1767938641193405,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765803,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3noc(c3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765804,s1c(nnc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765805,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3nc(ccc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765806,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3nccc(c3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765807,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3cnncc3)OC(C)C,5.181264208821203,,,?,0E-15,,,,,0.13929035,,,,Active,6.58773,5.181264208821203,5.181264208821203,0.203537606,1,5.181264208821203,5.181264208821203,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765808,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3ncccc3)OC(C)C,4.043284242,,,?,0E-14,,,,,0.13929035,,,,Active,90.514,4.043284242,4.043284242,0.203537606,1,4.043284242,4.043284242,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765809,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3cnccc3)OC(C)C,4.931529203273503,,,0.094784943,0.18849718,,,,,0.13929035,,,,Active,11.70767873703133,4.931529203273503,"5.019964341754418, 4.943156106552869, 4.831467161513223",0.203537606,3,4.831467161513223,5.019964341754418,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765810,s1c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N,4.663774488,,,?,0E-14,,,,,0.13929035,,,,Active,21.6883,4.663774488,4.663774488,0.203537606,1,4.663774488,4.663774488,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765811,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3cnoc3C)OC(C)C,4.088319953612835,,,?,0E-15,,,,,0.13929035,,,,Active,81.5981,4.088319953612835,4.088319953612835,0.203537606,1,4.088319953612835,4.088319953612835,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765812,n1(nc(c(n1)C)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765813,n1(c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765814,n1(nc(c(c1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765815,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3ncc(nc3)C)OC(C)C,4.308190282402407,,,?,0E-15,,,,,0.13929035,,,,Active,49.1824,4.308190282402407,4.308190282402407,0.203537606,1,4.308190282402407,4.308190282402407,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13765816,n1(nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765817,[nH]1nc(nc1NC(=O)c2c(c(ccc2)OC(C)C)N3CCC(CC3)N)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765818,n1(nc(cc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765819,n1(nnc(n1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>31.63,<4.499900808084277,<4.499900808084277,0.203537606,1,<4.499900808084277,<4.499900808084277,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765820,n1(nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765821,n1(cnc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765822,N(CCCN)(C)c1c(cccc1C(=O)Nc2c(noc2C)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765823,N(CCCN)(C)c1c(cccc1C(=O)Nc2c(cncc2)C)OC(C)C,5.812470818963826,,,?,0E-15,,,,,0.13929035,,,,Active,1.54003,5.812470818963826,"6.7469092639210055, 5.812470818963826",0.203537606,2,5.812470818963826,5.812470818963826,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13765824,N(CCCN)(C)c1c(cccc1C(=O)Nc2ncccc2C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765825,s1c(nnc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765826,s1nncc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4.229701882864628,,,?,0E-15,,,,,0.13929035,,,,Active,58.9248,4.229701882864628,4.229701882864628,0.203537606,1,4.229701882864628,4.229701882864628,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765827,s1c(nc(c1)C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4.865889859290268,,,?,0E-15,,,,,0.13929035,,,,Active,13.6179,4.865889859290268,4.865889859290268,0.203537606,1,4.865889859290268,4.865889859290268,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765828,n1(nccc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765829,N(CCCN)(C)c1c(cccc1C(=O)Nc2ncc(cc2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765830,N(CCCN)(C)c1c(cccc1C(=O)Nc2noc(c2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765831,N(CCCN)(C)c1c(cccc1C(=O)Nc2nc(ccc2)C)OC(C)C,4.727045055151828,,,?,0E-16,,,,,0.13929035,,,,Active,18.748,4.727045055151828,4.7270450551518275,0.203537606,1,4.7270450551518275,4.7270450551518275,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765832,N(CCCN)(C)c1c(cccc1C(=O)Nc2nccc(c2)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765833,N(CCCN)(C)c1c(cccc1C(=O)Nc2cnncc2)OC(C)C,5.292774783031836,,,0.1493138394634147,0.2930790890937735,,,,,0.13929035,,,,Active,5.095950689867338,5.292774783031836,"5.259693377594192, 5.4558550302975455, 5.162775941203772",0.203537606,3,5.162775941203772,5.4558550302975455,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765834,N(CCCN)(C)c1c(cccc1C(=O)Nc2cnccc2)OC(C)C,4.490129948637374,,,0.083278914,0.152246254,,,,,0.13929035,,,,Active,32.34968464334722,4.490129948637374,"4.451131709208144, 4.585752195459599, 4.433505941244378",0.203537606,3,4.433505941244378,4.585752195459599,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765835,N(CCCN)(C)c1c(cccc1C(=O)Nc2nocc2)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765836,n1(nc(c(n1)C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765837,n1(c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13765838,n1(nc(c(c1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765839,N(CCCN)(C)c1c(cccc1C(=O)Nc2ncc(nc2)C)OC(C)C,4.263790005,,,?,0E-14,,,,,0.13929035,,,,Active,54.4766,4.263790005,4.263790005,0.203537606,1,4.263790005,4.263790005,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13765840,s1cncc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4.670418186159797,,,0.037895724,0.074693744,,,,,0.13929035,,,,Active,21.35904416934205,4.670418186159797,"4.6293610998031305, 4.677838615057739, 4.704054843618521",0.203537606,3,4.6293610998031305,4.704054843618521,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13765841,n1(nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766950,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cncnc3)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766951,n1(nnc(n1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766952,n1(nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766953,n1(cnc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766954,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3c(noc3C)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766955,n1(ncnc1NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766956,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3c(nccc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766957,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cnc(cc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766958,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3c(cncc3)C)OC(C)C,4.184185247350633,,,?,0E-15,,,,,0.13929035,,,,Active,65.4357,4.184185247350633,4.184185247350633,0.203537606,1,4.184185247350633,4.184185247350633,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766959,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncccc3C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766960,s1c(nnc1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4.057798537368927,,,0.0970713,0.169868319,,,,,0.13929035,,,,Active,>87.53897611037959,<4.057798537368927,"4.169868318592725, 4.003527293514055, <4",0.203537606,3,<4,4.169868318592725,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766961,s1c(ncc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766962,s1nncc1NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4.413403694499613,,,?,0E-15,,,,,0.13929035,,,,Active,38.6008,4.413403694499613,4.413403694499613,0.203537606,1,4.413403694499613,4.413403694499613,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766963,[nH]1nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766964,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncc(cc3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766965,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3noc(c3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766966,s1c(nnc1C)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4.333333333333333,,,?,1,,,,,0.13929035,,,,Not Active;Active,>100,<4.333333333333333,"<4, <4, <5",0.203537606,3,<4,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766967,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3nc(ccc3)C)OC(C)C,4.602143383874428,,,?,0E-15,,,,,0.13929035,,,,Active,24.9952,4.602143383874428,4.602143383874428,0.203537606,1,4.602143383874428,4.602143383874428,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766968,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3nccc(c3)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766969,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cnncc3)OC(C)C,5.299881414503276,,,0.038445986,0.0763959,,,,,0.13929035,,,,Active,5.013241030891825,5.299881414503276,"5.304916025096139, 5.335562059166978, 5.259166159246711",0.203537606,3,5.259166159246711,5.335562059166978,26,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13766970,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncccc3)OC(C)C,4.099394535607988,,,0.059180317,0.11017819,,,,,0.13929035,,,,Active,79.54364064442954,4.099394535607988,"4.031822098657094, 4.124361219573888, 4.142000288592983",0.203537606,3,4.031822098657094,4.142000288592983,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766971,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5.638745078723875,,,0.1202134701755650,0.240160042,,,,,0.13929035,,,,Active,2.297496832331962,5.638745078723875,"5.632206277385125, 5.762094500501845, 5.521934458284654",0.203537606,3,5.521934458284654,5.762094500501845,26,,,,,,,,Not Active;Active,>100,<4.666666666666667,,,,-10,1.304666673,UNMARKED,26
+AZ13766972,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cnccc3)OC(C)C,4.961010522304511,,,0.1293562411097411,0.2570131666796065,,,,,0.13929035,,,,Active,10.93929861669707,4.961010522304511,"4.841049798632244, 5.0980629653118505, 4.943918802969438",0.203537606,3,4.841049798632244,5.0980629653118505,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766973,s1c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N,4.582207894104606,,,?,0E-15,,,,,0.13929035,,,,Active,26.1693,4.582207894104606,4.582207894104606,0.203537606,1,4.582207894104606,4.582207894104606,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766974,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3nocc3)OC(C)C,4.268374172301681,,,?,0E-15,,,,,0.13929035,,,,Active,53.9046,4.268374172301681,4.268374172301681,0.203537606,1,4.268374172301681,4.268374172301681,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766975,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cnoc3C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766976,n1(nc(c(n1)C)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766977,n1(c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766978,n1(nc(c(c1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C)C,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13766979,n1(nc(cc1)NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C,4.085422566914637,,,?,0E-15,,,,,0.13929035,,,,Active,82.1443,4.085422566914637,4.085422566914637,0.203537606,1,4.085422566914637,4.085422566914637,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13766980,N(CCN)(C)c1c(cccc1C(=O)Nc2cncnc2)OC(C)C,4.333333333333333,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.333333333333333,"<4, <4, <5",0.203537606,3,<4,<5,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13766981,n1(nc(cc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766982,n1(nnc(n1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13766983,n1(nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766984,n1(cnc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13766985,N(CCN)(C)c1c(cccc1C(=O)Nc2c(noc2C)C)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13766986,n1(ncnc1NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13767145,Clc1cc(cc(c1)-c2[nH]nc(c2)N)OCCN,4,,,?,0,,,,,0.13929035,,,,Not Active;Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13767160,n1(c(nc2c1c(ccc2)-c3ccccc3)-c4cnccc4)CCCN,4,,,?,0,,,,,0.13929035,,,,Not Active;Active,>100,<4,"<4, <4, <4",0.203537606,3,<4,<4,25,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,25
+AZ13767759,n1(nc(cc1NC(=O)c2c(c(ccc2)OC(C)C)N3C[C@@H](CCC3)N)C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13767760,s1c(ncc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13767761,N1(CCC(CC1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5.317381160086291,,,?,0E-15,,,,,0.13929035,,,,Active,4.81525,5.317381160086291,5.317381160086291,0.203537606,1,5.317381160086291,5.317381160086291,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13767762,n1(ncc(c1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C)C,4.228834526171624,,,?,0E-15,,,,,0.13929035,,,,Active,59.0426,4.228834526171624,4.228834526171624,0.203537606,1,4.228834526171624,4.228834526171624,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13767763,s1c(ncc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13767764,[nH]1nc(cc1C)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13767765,N(CCCN)(C)c1c(cccc1C(=O)Nc2ncncc2)OC(C)C,4.607672442016456,,,?,0E-15,,,,,0.13929035,,,,Active,24.679,4.607672442016456,4.607672442016456,0.203537606,1,4.607672442016456,4.607672442016456,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13767766,s1c(ncc1)NC(=O)c2c(c(ccc2)OC(C)C)N(CCCN)C,4.717853900850533,,,?,0E-15,,,,,0.13929035,,,,Active,19.149,4.717853900850533,4.717853900850533,0.203537606,1,4.717853900850533,4.717853900850533,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13767877,n1(c(nc2c1c(ccc2)-c3ccccc3)-c4cnccc4)CCCCN,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,"<4, <4",0.203537606,2,<4,<4,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13767954,Clc2cc1c(n(cc1CCN)C(=O)C)cc2,4.129074318424171,,,0.5028291767019631,0.870925682,,,,,0.13929035,,,,Not Active;Active,74.2892,4.129074318424171,"<5, <5, 4.129074318424171",0.203537606,3,4.129074318424171,<5,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13768238,n1(c4c(cc1-c2cnccc2N3C[C@H](CCC3)N)cccc4OC(C)C)C,4.666666666666667,,,?,1,,,,,0.13929035,,,,Not Active;Active,>100,<4.666666666666667,"<5, <5, <4",0.203537606,3,<4,<5,27,,,,,,,,Not Active,>100,<4.666666666666667,,,,-10,1.304666673,UNMARKED,27
+AZ13768254,Fc1c(c(ccc1)F)-c3c2oc(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.292815858686559,,,0.049212406,0.096880235,,,,,0.13929035,,,,Active,0.5095468736673561,6.292815858686559,"6.3248625779448036, 6.253809661952361, 6.247855479957649, 6.344735714891421",0.203537606,4,6.247855479957649,6.344735714891421,30,,,,,,,,Active,12.88129895779148,4.890040340255982,,,,-10,1.304666673,UNMARKED,30
+AZ13768263,Clc2cc1n(cnc1cc2)CCN,4.666666666666667,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.666666666666667,"<5, <5, <4",0.203537606,3,<4,<5,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13768851,n2(c1c(c(ccc1)OC(C)C)cc2-c3cnccc3N4C[C@H](CCC4)N)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,"<5, <5, <4",0.203537606,3,<5,<5,27,,,,,,,,Not Active,>10,<5,,,,-10,1.304666673,UNMARKED,27
+AZ13769055,[nH]1c(nc2c1c(ccc2)C3CCCCC3)-c4cnccc4N5C[C@H](CCC5)N,4.865201556028432,,,0.1169151329710068,0.209243985,,,,,0.13929035,,,,Active,13.63949980618041,4.865201556028432,"<5, 5.000066886500606, 4.790822901483234, 4.804714880101456",0.203537606,4,4.790822901483234,5.000066886500606,28,,,,,,,,Not Active,>10,<5,,,,-10,1.304666673,UNMARKED,28
+AZ13769579,Clc2cc1c(n(cc1CCN)C(=O)N)cc2,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13769582,Clc2cc1ncn(c1cc2)CCN,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13769584,n1(c(nc2c1cccc2OC(C)C)-c3cnccc3N4C[C@H](CCC4)N)C,4.806243906837197,,,0.1370062473716304,0.193756093,,,,,0.13929035,,,,Not Active;Active,15.6227,4.806243906837197,"<5, 4.806243906837197",0.203537606,2,4.806243906837197,<5,27,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,27
+AZ13769586,n1(c(nc2c1c(ccc2)OC(C)C)-c3cnccc3N4C[C@H](CCC4)N)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,27
+AZ13769610,[nH]1c(nc2c1c(ccc2)C3=CCCCC3)-c4cnccc4N5C[C@H](CCC5)N,5.829748885027687,,,0.039366923,0.055673236,,,,,0.13929035,,,,Active,1.479963876045628,5.829748885027687,"5.801912266835115, 5.8575855032202595",0.203537606,2,5.801912266835115,5.8575855032202595,28,,,,,,,,Active,22.3814,4.650112750995421,,,,-10,1.304666673,UNMARKED,28
+AZ13769612,Fc1c(cccc1)-c3c2[nH]c(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.133497521835628,,,0.036574763,0.072914039,,,,,0.13929035,,,,Active,0.7353641915870637,6.133497521835628,"6.130111466624696, 6.171647569053795, 6.098733529828394",0.203537606,3,6.098733529828394,6.171647569053795,29,,,,,,,,Active,30.8916,4.510159597261008,,,,-10,1.304666673,UNMARKED,29
+AZ13769665,Fc1c(c(cc(c1)OC)F)-c3c2[nH]c(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.583503117709962,,,0.1856827156530540,0.262595015,,,,,0.13929035,,,,Active,0.2609136992493878,6.583503117709962,"6.452205610322554, 6.71480062509737",0.203537606,2,6.452205610322554,6.714800625,32,,,,,,,,Active,17.79522133916856,4.749696605817948,,,,-10,1.304666673,UNMARKED,32
+AZ13769864,N1(C[C@H](CCC1)N)c2c(cncc2)-c3nc4c(o3)c(ccc4)-c5c(cccc5)C,5.366513845962150,,,0.094674473,0.133889924,,,,,0.13929035,,,,Active,4.300175238057166,5.366513845962150,"5.299568883852886, 5.433458808071413",0.203537606,2,5.299568883852886,5.433458808071413,29,,,,,,,,Active,46.2786,4.334619787608603,,,,-10,1.304666673,UNMARKED,29
+AZ13769865,N1(C[C@H](CCC1)N)c2c(cncc2)-c3nc4c(o3)c(ccc4)-c5ccccc5,5.981980208534099,,,0.097459517,0.193744137,,,,,0.13929035,,,,Active,1.042364930480185,5.981980208534099,"5.878939405332397, 5.9943176781662775, 6.072683542103622",0.203537606,3,5.878939405332397,6.072683542103622,28,,,,,,,,Active,29.2211,4.534303439498975,,,,-10,1.304666673,UNMARKED,28
+AZ13770333,Fc1c(c(ccc1)F)-c3c2n(c(nc2ccc3)-c4cnccc4)CCCN,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13771466,Fc1c(c(cc(c1)OC2CCOCC2)F)-c4c3[nH]c(nc3ccc4)-c5cnccc5N6C[C@H](CCC6)N,5.845664294719286,,,?,0E-15,,,,,0.13929035,,,,Active,1.42671,5.845664294719286,5.845664294719286,0.203537606,1,5.845664294719286,5.845664294719286,37,,,,,,,,Active,49.424,4.306062109042624,,,,-10,1.304666673,UNMARKED,37
+AZ13771472,Fc1c(cccc1)-c3c2oc(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.374293569533822,,,?,0E-15,,,,,0.13929035,,,,Active,0.422383,6.374293569533822,6.374293569533822,0.203537606,1,6.374293569533822,6.374293569533822,29,,,,,,,,Active,24.063,4.618650228940259,,,,-10,1.304666673,UNMARKED,29
+AZ13771495,[nH]2c1ncnc(c1c(c2)C3CCOCC3)N[C@@H]4CC[C@H](CC4)N5CCOCC5,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,28,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,28
+AZ13771545,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)N,7.335081743126489,,,?,0E-15,,,,,0.13929035,,,,Active,0.0462294,7.335081743126489,7.335081743126489,0.203537606,1,7.335081743126489,7.335081743126489,26,,,,,,,,Active,48.2695,4.316327199800857,,,,-10,1.304666673,UNMARKED,26
+AZ13771550,Fc1c(c(cc(c1)OCCO)F)-c3c2[nH]c(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,6.369893642216835,,,?,0E-15,,,,,0.13929035,,,,Active,0.426684,6.369893642216835,6.369893642216835,0.203537606,1,6.369893642216835,6.369893642216835,34,,,,,,,,Active,18.9819,4.721660318873061,,,,-10,1.304666673,UNMARKED,34
+AZ13771559,Fc1c(c(cc(c1)COCC)F)-c3c2[nH]c(nc2ccc3)-c4cnccc4N5C[C@H](CCC5)N,5.875639259505305,,,?,0E-15,,,,,0.13929035,,,,Active,1.33156,5.875639259505305,5.875639259505305,0.203537606,1,5.875639259505305,5.875639259505305,34,,,,,,,,Not Active;Active,67.2407,4.172367774046443,,,,-10,1.304666673,UNMARKED,34
+AZ13771560,Fc2c(c1[nH]c(nc1cc2)-c3cnccc3N4C[C@H](CCC4)N)-c5c(cc(cc5F)OC)F,7.145126915900048,,,0.1383892233584130,0.245076329,,,,,0.13929035,,,,Active,0.071593416,7.145126915900048,"7.219387496764888, 6.985458461049529, 7.230534789885728",0.203537606,3,6.985458461049529,7.230534789885728,33,,,,,,,,Active,6.803808407796328,5.167247924425777,,,,-10,1.304666673,UNMARKED,33
+AZ13771562,Fc2c(c1[nH]c(nc1cc2)-c3cnccc3N4C[C@H](CCC4)N)-c5c(cccc5F)F,6.989082495987836,,,0.050391317,0.099991084,,,,,0.13929035,,,,Active,0.1025457118035659,6.989082495987836,"7.039078038004181, 6.93908695397149, <7",0.203537606,3,6.939086954,7.039078038004181,31,,,,,,,,Active,8.603296823078929,5.065335093209772,,,,-10,1.304666673,UNMARKED,31
+AZ13771668,s1c(c(cc1)-c3nc2n(ncc2C#N)c(c3)Nc4cc5c(cc4)N(C(=O)CC5)C)C6=C(NC(=O)C=C6)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,37,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,37
+AZ13771669,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CN(C)C)C,8.518458790643522,,,0.2865538681977513,0.572695026,,,,,0.13929035,,,,Active,0.003030688,8.518458790643522,">8.499626285646626, 8.23211127747533, 8.804806303811715",0.203537606,3,8.232111277,8.804806303811715,26,,,,,,,,Not Active;Active,>13.17394629941993,<4.880284111193058,,,,-10,1.304666673,UNMARKED,26
+AZ13771688,n51c(cc(c1)-c2c[nH]c3ncnc(c32)O[C@@H]4CC[C@H](CC4)N(C)C)C(=O)NC=N5,9.030729498122042,,,?,0E-15,,,,,0.13929035,,,,Active,0.000931688,9.030729498122042,9.030729498122042,0.203537606,1,9.030729498122042,9.030729498122042,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13771756,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)O[C@@H](CN(C)C)C,7.897375105145356,,,0.1530646919956595,0.306091336,,,,,0.13929035,,,,Active,0.012665575,7.897375105145356,"7.74572268608684, 8.051814022177926, 7.894588607171301",0.203537606,3,7.745722686,8.051814022177926,26,,,,,,,,Active,6.232289442564426,5.205352385183128,,,,-10,1.304666673,UNMARKED,26
+AZ13771757,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)O[C@@H](CN(C)C)C,6.432511588390795,,,0.091892757,0.129955983,,,,,0.13929035,,,,Active,0.3693927876245014,6.432511588390795,"6.367533596837799, 6.497489579943791",0.203537606,2,6.367533596837799,6.497489579943791,26,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,26
+AZ13772258,[nH]2c1ncnc(c1c(c2)-c3cc4c(cc3)C(=O)NC=N4)O[C@@H]5CC[C@H](CC5)N(C)C,6.634915736416506,,,0.3169013972494167,0.448166254,,,,,0.13929035,,,,Active,0.2317844323935497,6.634915736416506,"6.858998863379061, 6.410832609453952",0.203537606,2,6.410832609453952,6.858998863379061,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13772354,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCN,7.035721366497557,,,0.1019064921170903,0.144117543,,,,,0.13929035,,,,Active,0.09210403,7.035721366497557,"6.963662594874629, 7.107780138120485",0.203537606,2,6.963662594874629,7.107780138120485,29,,,,,,,,Active,16.49285587525702,4.782704136139860,,,,-10,1.304666673,UNMARKED,29
+AZ13772356,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@H](CCC5)NCCN,7.317005455997220,,,0.1706996349169333,0.241405739,,,,,0.13929035,,,,Active,0.048194174,7.317005455997220,"7.437708325393051, 7.196302586601388",0.203537606,2,7.196302586601388,7.437708325393051,31,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,31
+AZ13772358,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN)C,6.893870323,,,?,0E-13,,,,,0.13929035,,,,Active,0.127682,6.893870323,6.893870323,0.203537606,1,6.893870323,6.893870323,24,,,,,,,,Active,48.8284,4.311327506364159,,,,-10,1.304666673,UNMARKED,24
+AZ13773198,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@H](CCC4)N,7.631213036154204,,,0.2497089321021586,0.353141758,,,,,0.13929035,,,,Active,0.023376902,7.631213036154204,"7.807783915366491, 7.454642156941916",0.203537606,2,7.454642156941916,7.807783915366491,26,,,,,,,,Active,39.1608,4.407148444753560,,,,-10,1.304666673,UNMARKED,26
+AZ13773234,n1(ncc2c1cc(cc2)NC(C)C)-c3cncc(c3)N(CCCN)C,6.078908421107818,,,?,0E-15,,,,,0.13929035,,,,Active,0.833857,6.078908421107818,6.078908421107818,0.203537606,1,6.078908421107818,6.078908421107818,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13773247,n1(ncc2c1cc(cc2)NC(C)C)-c3cncc(c3)N4CCC(CC4)N,5.737427894243277,,,?,0E-15,,,,,0.13929035,,,,Active,1.83051,5.737427894243277,5.737427894243277,0.203537606,1,5.737427894243277,5.737427894243277,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13773316,[nH]2c1ncnc(c1c(c2)-c3ncccc3)N[C@@H]4CC[C@H](CC4)N(C)C,6.500038134,,,?,0E-14,,,,,0.13929035,,,,Not Active,>0.3162,<6.50003813440381,<6.50003813440381,0.203537606,1,<6.50003813440381,<6.50003813440381,25,,,,,,,,Active,97.5059,4.010969104712548,,,,-10,1.304666673,UNMARKED,25
+AZ13773334,n1(ncc2c1cc(cc2)NC(C)C)-c3cncc(c3)N4C[C@@H](CC4)N,6.049410753204416,,,?,0E-15,,,,,0.13929035,,,,Active,0.892461,6.049410753204416,6.049410753204416,0.203537606,1,6.049410753204416,6.049410753204416,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13773340,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@H](CCC4)NC(=O)CCN(C)C,6.579961693866822,,,?,0E-15,,,,,0.13929035,,,,Active,0.26305,6.579961693866822,6.579961693866822,0.203537606,1,6.579961693866822,6.579961693866822,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13773341,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@H](CCC4)NC(=O)CN(C)C,6.297770285006431,,,?,0E-15,,,,,0.13929035,,,,Active,0.503767,6.297770285006431,6.297770285006431,0.203537606,1,6.297770285006431,6.297770285006431,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13773342,n1(ncc2c1cc(cc2)-c3ccccc3)-c4nc(cnc4)N5C[C@H](CCC5)NCCCN,7.406542243337643,,,?,0E-15,,,,,0.13929035,,,,Active,0.0392155,7.406542243337643,7.406542243337643,0.203537606,1,7.406542243337643,7.406542243337643,32,,,,,,,,Active,20.0624,4.697617114964146,,,,-10,1.304666673,UNMARKED,32
+AZ13773590,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@H](CCC4)NCCN,6.815907911540857,,,?,0E-15,,,,,0.13929035,,,,Active,0.152789,6.815907911540857,6.815907911540857,0.203537606,1,6.815907911540857,6.815907911540857,29,,,,,,,,Active,35.6074,4.448459736712631,,,,-10,1.304666673,UNMARKED,29
+AZ13773591,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(C)C)C,6.785456047505114,,,0.1559674721349047,0.220571314,,,,,0.13929035,,,,Active,0.1638867913469539,6.785456047505114,"6.675170390313999, 6.895741704696229",0.203537606,2,6.675170390313999,6.895741704696229,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13773661,n1(ncc2c1cc(cc2)NC(C)C)-c3cncc(c3)N4C[C@H](CC4)N,6.422740345491112,,,?,0E-15,,,,,0.13929035,,,,Active,0.377798,6.422740345491112,6.422740345491112,0.203537606,1,6.422740345491112,6.422740345491112,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13773739,n1(ncc2c1cc(cc2)OCc3ccccc3)-c4nc(cnc4)NCCCN,6.915141433054456,,,?,0E-16,,,,,0.13929035,,,,Active,0.121579,6.915141433054456,6.9151414330544565,0.203537606,1,6.9151414330544565,6.9151414330544565,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13773910,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@H](CC4)NCCN,8.398493446777402,,,0.058707681,0.083025199,,,,,0.13929035,,,,Active,0.003994906,8.398493446777402,"8.35698084726802, 8.440006046286783",0.203537606,2,8.356980847,8.440006046286783,30,,,,,,,,Active,0.82386,6.084146582469394,,,,-10,1.304666673,UNMARKED,30
+AZ13773911,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@@H](CCC4)NCCN,8.299496008522018,,,0.3365590838051166,0.475966421,,,,,0.13929035,,,,Active,0.005017692,8.299496008522018,"8.537479218950548, 8.061512798093489",0.203537606,2,8.061512798093489,8.537479218950548,31,,,,,,,,Active,0.261252,6.582940376151170,,,,-10,1.304666673,UNMARKED,31
+AZ13773912,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@H](CC4)N,8.191545387720614,,,0.038769362,0.054828157,,,,,0.13929035,,,,Active,0.006433608,8.191545387720614,"8.164131309200476, 8.218959466240753",0.203537606,2,8.164131309200476,8.218959466240753,27,,,,,,,,Active,1.70616,5.767980244060157,,,,-10,1.304666673,UNMARKED,27
+AZ13773913,Fc1c(c(ccc1)F)-c3c2n(c(cc2cc(c3)Cl)-c4cnccc4)CCCN,4.749950404042138,,,?,0.500099192,,,,,0.13929035,,,,Not Active,>31.63,<4.749950404042138,"<5, <4.499900808084277",0.203537606,2,<4.499900808084277,<5,28,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,28
+AZ13773972,Fc1ncc(cc1Nc2nc(c(cn2)C)-c3c[nH]c4c3cccc4NC(=O)[C@H](N5CCN(CC5)C)C)N6[C@@H]7CN([C@H](C6)C7)C,6.362262173090338,,,?,0E-15,,,,,0.13929035,,,,Active,0.434248,6.362262173090338,6.362262173090338,0.203537606,1,6.362262173090338,6.362262173090338,44,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,44
+AZ13773998,n1(ncc2c1cc(cc2)NC(C)C)-c3cncc(c3)NCCCN,5.654340101917558,,,?,0E-15,,,,,0.13929035,,,,Active,2.21646,5.654340101917558,5.654340101917558,0.203537606,1,5.654340101917558,5.654340101917558,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13774004,Clc3cc1c([nH]c(c1)-c2cnccc2)c(c3)N4C[C@H](CCC4)CN,6.167998420796193,,,0.8829272587403366,2,,,,,0.13929035,,,,Active;Not Active,>0.679206102376662,<6.167998420796193,"<5, 6.671993683184771, <7, <6",0.203537606,4,<5,<7,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13774012,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CN)C,8.285936299708590,,,0.1959411205446149,0.359085576,,,,,0.13929035,,,,Active,0.005176828,8.285936299708590,"8.061089685551483, 8.42017526164422, 8.376543951930067",0.203537606,3,8.061089685551483,8.420175262,24,,,,,,,,Active,2.391048118294569,5.621411683901150,,,,-10,1.304666673,UNMARKED,24
+AZ13774244,n1(nc(c(c1)NC(=O)c2nn(cc2)-c3cc(ncc3)C)C(=O)N)C4CCOCC4,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,29,,,,,,,,Active,36.832,4.433774698050303,,,,-10,1.304666673,UNMARKED,29
+AZ13774247,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN,8.284312721171850,,,0.3245921764831141,0.586839743,,,,,0.13929035,,,,Active,0.005196217,8.284312721171850,"8.07102786094033, 8.657867603846611, 8.12404269872861",0.203537606,3,8.071027861,8.657867603846611,28,,,,,,,,Active,2.06712,5.684634311072226,,,,-10,1.304666673,UNMARKED,28
+AZ13774342,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@@H](CCC4)NCCCN,8.613063721480387,,,0.1509441609170550,0.21346728,,,,,0.13929035,,,,Active,0.002437453,8.613063721480387,"8.71979736124535, 8.506330081715424",0.203537606,2,8.506330081715424,8.719797361,32,,,,,,,,Active,0.0601719,7.220606274922042,,,,-10,1.304666673,UNMARKED,32
+AZ13774374,n1(ncc2c1cc(cc2)OC(C)C)-c3cncc(c3)N4CCC(CC4)N,5.656376773987365,,,?,0E-15,,,,,0.13929035,,,,Active,2.20609,5.656376773987365,5.656376773987365,0.203537606,1,5.656376773987365,5.656376773987365,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13774377,n1(ncc2c1cc(cc2)OC(C)C)-c3cncc(c3)NCCCN,6.105606391653021,,,?,0E-15,,,,,0.13929035,,,,Active,0.78414,6.105606391653021,6.105606391653021,0.203537606,1,6.105606391653021,6.105606391653021,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13774409,Fc1c(c(ccc1)F)-c3c2n(c(cc2ccc3)-c4cnccc4)CCCN,4.330924047643526,,,0.8265913943571374,1.168976760440751,,,,,0.13929035,,,,Not Active;Active,46.6741,4.330924047643526,"<5.499900808084277, 4.330924047643526",0.203537606,2,4.330924047643526,<5.499900808084277,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13774458,n1(ncc2c1cc(cc2)OCc3ncccc3)-c4nc(cnc4)NCCCN,6.888962759387273,,,?,0E-15,,,,,0.13929035,,,,Active,0.129133,6.888962759387273,6.888962759387273,0.203537606,1,6.888962759387273,6.888962759387273,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13774459,n1(ncc2c1cc(cc2)OCc3cnccc3)-c4nc(cnc4)NCCCN,6.925168936891165,,,?,0E-15,,,,,0.13929035,,,,Active,0.118804,6.925168936891165,6.925168936891165,0.203537606,1,6.925168936891165,6.925168936891165,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13774462,n1(c2c(cc1)ccc(c2)NC(C)C)-c3cncc(c3)NCCCN,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13774464,n1(ncc2c1cc(cc2)-c3ccc(cc3)C(=O)N(C)C)-c4nc(cnc4)NCCCN,7.346114369133129,,,?,0E-15,,,,,0.13929035,,,,Active,0.0450698,7.346114369133129,7.346114369133129,0.203537606,1,7.346114369133129,7.346114369133129,31,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,31
+AZ13774465,n1(ncc2c1cc(cc2)-c3ccncc3)-c4nc(cnc4)NCCCN,7.340106608116728,,,?,0E-15,,,,,0.13929035,,,,Active,0.0456976,7.340106608116728,7.340106608116728,0.203537606,1,7.340106608116728,7.340106608116728,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13774467,n1(ncc2c1cc(cc2)-c3nccnc3)-c4nc(cnc4)NCCCN,7.487088912152581,,,?,0E-15,,,,,0.13929035,,,,Active,0.032577,7.487088912152581,7.487088912152581,0.203537606,1,7.487088912152581,7.487088912152581,26,,,,,,,,Active,7.12864,5.146993316828769,,,,-10,1.304666673,UNMARKED,26
+AZ13774468,n1(ncc2c1cc(cc2)OCC(C)C)-c3nc(cnc3)NCCCN,8.062717925456333,,,0.1151876008671475,0.205118128,,,,,0.13929035,,,,Active,0.008655299,8.062717925456333,"7.990434384021686, 8.002166880402378, 8.195552511944936",0.203537606,3,7.990434384021686,8.195552511944936,25,,,,,,,,Active,8.63225,5.063875990469695,,,,-10,1.304666673,UNMARKED,25
+AZ13774666,Fc1c(nc(cc1)C(=O)Nc2cnccc2N3C[C@H](CCC3)N)-c4c(cccc4F)F,9.345436058328779,,,0.091105594,0.283074766,,,,,0.13929035,,,,Active,0.000451402,9.345436058328779,"9.18431734305082, 9.27083521030723, 9.36003664635363, 9.28101197442845, 9.457347578650198, 9.32606168184322, 9.391372357680062, 9.46739210865833, 9.370549623987069",0.203537606,9,9.184317343,9.467392109,31,,,,,,,,Active,0.075312056,7.123135495381269,,,,-10,1.304666673,UNMARKED,31
+AZ13774670,Fc1c(cccc1)-c2c(c(ccc2)C=C3SC(=O)NC3=O)N4C[C@H](CC4)NCCCN,8.615684058902556,,,0.048036756,0.067934232,,,,,0.13929035,,,,Active,0.002422791,8.615684058902556,"8.649651175004287, 8.581716942800824",0.203537606,2,8.581716942800824,8.649651175004287,31,,,,,,,,Active,0.130808,6.883365694470389,,,,-10,1.304666673,UNMARKED,31
+AZ13774835,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c4cc3n(ncc3cc4)-c5nc(cnc5)NCCCN,7.372051719120641,,,?,0E-15,,,,,0.13929035,,,,Active,0.0424569,7.372051719120641,7.372051719120641,0.203537606,1,7.372051719120641,7.372051719120641,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13774836,n1(ncc2c1cc(cc2)-c3ncccc3)-c4nc(cnc4)NCCCN,7.425017800608711,,,?,0E-15,,,,,0.13929035,,,,Active,0.0375822,7.425017800608711,7.425017800608711,0.203537606,1,7.425017800608711,7.425017800608711,26,,,,,,,,Active,9.07155,5.042318501370486,,,,-10,1.304666673,UNMARKED,26
+AZ13774837,n1(ncc(c1)-c3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN)C,7.643528598,,,?,0E-14,,,,,0.13929035,,,,Active,0.0227233,7.643528598,7.643528598,0.203537606,1,7.643528598,7.643528598,26,,,,,,,,Active,7.37921,5.131990130183107,,,,-10,1.304666673,UNMARKED,26
+AZ13774838,n1(ncc2c1cc(cc2)-c3ccccc3)-c4cncc(c4)NCCCN,6.791131546569001,,,?,0E-15,,,,,0.13929035,,,,Active,0.161759,6.791131546569001,6.791131546569001,0.203537606,1,6.791131546569001,6.791131546569001,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13774841,n1(ncc2c1cc(cc2)-c3ccc(cc3)C(=O)N)-c4nc(cnc4)NCCCN,7.666853107214715,,,?,0E-15,,,,,0.13929035,,,,Active,0.0215351,7.666853107214715,7.666853107214715,0.203537606,1,7.666853107214715,7.666853107214715,29,,,,,,,,Active,4.21256,5.375453900367883,,,,-10,1.304666673,UNMARKED,29
+AZ13774843,n1(nc(cc1)-c3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN)C,8.079123495885143,,,0.1511962607236032,0.368586095,,,,,0.13929035,,,,Active,0.008334442,8.079123495885143,"7.887632987335731, 8.07139012608458, 8.256219081867092, 8.101251788253169",0.203537606,4,7.887632987335731,8.256219081867092,26,,,,,,,,Active,3.6576,5.436803791284812,,,,-10,1.304666673,UNMARKED,26
+AZ13774848,S(=O)(=O)(N)c1ccc(cc1)-c3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN,7.471376354615508,,,?,0E-15,,,,,0.13929035,,,,Active,0.0337772,7.471376354615508,7.471376354615508,0.203537606,1,7.471376354615508,7.471376354615508,30,,,,,,,,Active,8.12825,5.090002947290623,,,,-10,1.304666673,UNMARKED,30
+AZ13774850,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CCN)C,7.320782230691031,,,0.046659636,0.092602971,,,,,0.13929035,,,,Active,0.047776878,7.320782230691031,"7.277812116304081, 7.370415087341094, 7.314119488427917",0.203537606,3,7.277812116304081,7.370415087341094,25,,,,,,,,Active,12.48208596509414,4.903712830725056,,,,-10,1.304666673,UNMARKED,25
+AZ13774854,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CCN)C,8.512541244012277,,,0.1356302010849271,0.270666166,,,,,0.13929035,,,,Active,0.003072266,8.512541244012277,"8.502180545472942, 8.382388510147514, 8.653054676416374",0.203537606,3,8.382388510147514,8.653054676416374,25,,,,,,,,Active,0.5968351383849648,6.224145615901574,,,,-10,1.304666673,UNMARKED,25
+AZ13774886,n1(ncc2c1cc(cc2)-c3n[nH]cc3)-c4nc(cnc4)NCCCN,8.175389167137238,,,0.2495489928178919,0.497959016,,,,,0.13929035,,,,Active,0.006677453,8.175389167137238,"7.936137702074006, 8.434096717909942, 8.155933081427765",0.203537606,3,7.936137702074006,8.434096717909942,25,,,,,,,,Active,3.54298,5.450631299237287,,,,-10,1.304666673,UNMARKED,25
+AZ13774968,Fc1c(c(ccc1)F)-c3c2[nH]c(c(c2ccc3)CCCN)-c4cnccc4,4.5,,,?,1,,,,,0.13929035,,,,Not Active;Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13774969,Clc1cc(c(cc1)OC2CCNCC2)-c3[nH]nc(c3)N,4.245410116938034,,,0.5335756233278801,0.754589883,,,,,0.13929035,,,,Not Active;Active,56.8316,4.245410116938034,"<5, 4.245410116938034",0.203537606,2,4.245410116938034,<5,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13774970,n1(ncc2c1cc(cc2)OCC3CCCC3)-c4nc(cnc4)NCCCN,7.606700375998773,,,?,0E-15,,,,,0.13929035,,,,Active,0.0247343,7.606700375998773,7.606700375998773,0.203537606,1,7.606700375998773,7.606700375998773,27,,,,,,,,Active,8.39852,5.075797239231403,,,,-10,1.304666673,UNMARKED,27
+AZ13774971,n1(ncc2c1cc(cc2)OCC3CCC3)-c4nc(cnc4)NCCCN,7.626211092807046,,,?,0E-15,,,,,0.13929035,,,,Active,0.0236477,7.626211092807046,7.626211092807046,0.203537606,1,7.626211092807046,7.626211092807046,26,,,,,,,,Active,9.42423,5.025754123393992,,,,-10,1.304666673,UNMARKED,26
+AZ13774973,n1(ncc2c1cc(cc2)OCC3CCOCC3)-c4nc(cnc4)NCCCN,7.558965054,,,?,0E-14,,,,,0.13929035,,,,Active,0.027608,7.558965054,7.558965054,0.203537606,1,7.558965054,7.558965054,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
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+AZ13778830,n1(ncc2c1cc(cc2)-c3nc(cnc3)NC(C)C)-c4nc(cnc4)NCCCN,8.280739452654087,,,0.1453487383141166,0.317357008,,,,,0.13929035,,,,Active,0.005239147,8.280739452654087,"8.257045609165882, 8.198184831418564, 8.492542189158538, 8.175185180873365",0.203537606,4,8.175185180873365,8.492542189158538,30,,,,,,,,Active,5.623879584735079,5.249963986751560,,,,-10,1.304666673,UNMARKED,30
+AZ13778832,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N5CCC4(NCC4)CC5,7.179186623,,,?,0E-14,,,,,0.13929035,,,,Active,0.0661932,7.179186623,7.179186623,0.203537606,1,7.179186623,7.179186623,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13778833,n1(ncc2c1nc(cc2)OC(C)C)-c3cncc(c3)NCCCN,6.444579046,,,?,0E-12,,,,,0.13929035,,,,Active,0.35927,6.444579046,6.444579046,0.203537606,1,6.444579046,6.444579046,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13778834,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCN(CC4)C(=N)N,7.155769553710327,,,?,0E-15,,,,,0.13929035,,,,Active,0.0698603,7.155769553710327,7.155769553710327,0.203537606,1,7.155769553710327,7.155769553710327,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13778836,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)NC(=N)N,7.402850217909656,,,?,0E-16,,,,,0.13929035,,,,Active,0.0395503,7.402850217909656,7.4028502179096565,0.203537606,1,7.4028502179096565,7.4028502179096565,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13778838,n1(ncc2c1cc(cc2)-c3c[nH]nc3)-c4nc(cnc4)NCCCN,8.056730771795663,,,0.1678610082686917,0.237391314,,,,,0.13929035,,,,Active,0.008775447,8.056730771795663,"7.93803511455206, 8.175426429039266",0.203537606,2,7.938035115,8.175426429039266,25,,,,,,,,Active,2.826612167,5.548733775972313,,,,-10,1.304666673,UNMARKED,25
+AZ13778846,n1(ncc2c1cc(cc2)-c3nc[nH]c3)-c4nc(cnc4)NCCCN,7.774498712078846,,,0.045043895,0.063701687,,,,,0.13929035,,,,Active,0.016807429,7.774498712078846,"7.806349555654118, 7.742647868503573",0.203537606,2,7.742647868503573,7.806349555654118,25,,,,,,,,Active,10.7842,4.967212066460559,,,,-10,1.304666673,UNMARKED,25
+AZ13778864,n2(c1nc(ccc1cc2)NC(C)C)-c3cncc(c3)NCCCN,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13778866,n1(ncc2c1cc(cc2)-c3nc(cnc3)OC(C)C)-c4nc(cnc4)NCCCN,7.687983523162692,,,?,0E-15,,,,,0.13929035,,,,Active,0.0205124,7.687983523162692,7.687983523162692,0.203537606,1,7.687983523162692,7.687983523162692,30,,,,,,,,Active,5.68527,5.245248905342883,,,,-10,1.304666673,UNMARKED,30
+AZ13779362,s1cnc(c1)COc3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN,7.145026932745843,,,?,0E-15,,,,,0.13929035,,,,Active,0.0716099,7.145026932745843,7.145026932745843,0.203537606,1,7.145026932745843,7.145026932745843,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13779364,FC1(CCC(CC1)Oc3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN)F,7.031112832,,,?,0E-14,,,,,0.13929035,,,,Active,0.0930866,7.031112832,7.031112832,0.203537606,1,7.031112832,7.031112832,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13779366,n1(ncc2c1cc(cc2)OCCc3ccccc3)-c4nc(cnc4)NCCCN,6.946049999359578,,,?,0E-15,,,,,0.13929035,,,,Active,0.113227,6.946049999359578,6.946049999359578,0.203537606,1,6.946049999359578,6.946049999359578,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13779382,n1(ncc(c1)-c3nc(c2nccnc2c3)NC[C@@H]4CNCCC4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,24,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,24
+AZ13779511,Clc1cc(cc(c1)-c2[nH]nc(c2)N)O[C@H]3CNCCC3,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13779565,Clc1cc(cc(c1)-c2[nH]nc(c2)N)O[C@@H]3CC[C@@H](CC3)N,5.993353778226551,,,0.1560263307548723,0.3102119790369844,,,,,0.13929035,,,,Active,1.015421189231999,5.993353778226551,"5.973814146557618, 6.1582295835795104, 5.848017604542526",0.203537606,3,5.848017604542526,6.1582295835795104,21,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,21
+AZ13779603,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CN4CCNCC4)C,7.673702337424525,,,0.036655847,0.051839195,,,,,0.13929035,,,,Active,0.021198135,7.673702337424525,"7.699621935129297, 7.647782739719753",0.203537606,2,7.647782739719753,7.699621935129297,29,,,,,,,,Active,27.5567,4.559772791757164,,,,-10,1.304666673,UNMARKED,29
+AZ13779604,n1(ncc2c1cc(c(c2)C)NC(C)C)-c3nc(cnc3)NCCCN,7.996842403199998,,,0.093875665,0.186999308,,,,,0.13929035,,,,Active,0.010072971,7.996842403199998,"7.90818888759664, 8.095188195878158, 7.987150126125196",0.203537606,3,7.908188888,8.095188195878158,25,,,,,,,,Active,5.70523,5.243726842793991,,,,-10,1.304666673,UNMARKED,25
+AZ13779605,n1(c2c(cc1)ccc(c2)NC(C)C)-c3nc(cnc3)NCCCN,5.701738752814762,,,?,0E-15,,,,,0.13929035,,,,Active,1.98729,5.701738752814762,5.701738752814762,0.203537606,1,5.701738752814762,5.701738752814762,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13779606,N2(c1c(cc(cc1)NC(C)C)N(C2=O)c3nc(cnc3)NCCCN)C,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13779607,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NC(=O)CCN,6.213236140269642,,,0.2238878261863476,0.3166252,,,,,0.13929035,,,,Active,0.6120175270725505,6.213236140269642,"6.371548740391123, 6.05492354014816",0.203537606,2,6.05492354,6.371548740391123,25,,,,,,,,Active,47.2737,4.325380405,,,,-10,1.304666673,UNMARKED,25
+AZ13779624,n1(ncc2c1cc(cc2)OCC(C)(C)C)-c3nc(cnc3)NCCCN,7.970786908816471,,,0.051630819,0.073017005,,,,,0.13929035,,,,Active,0.010695796,7.970786908816471,"7.934278406554754, 8.007295411078188",0.203537606,2,7.934278406554754,8.007295411078188,26,,,,,,,,Active,5.3682,5.270171312273056,,,,-10,1.304666673,UNMARKED,26
+AZ13779625,n1(ncc2c1cc(cc2)O[C@@H]3COCC3)-c4nc(cnc4)NCCCN,6.967381239,,,?,0E-14,,,,,0.13929035,,,,Active,0.1078,6.967381239,6.967381239,0.203537606,1,6.967381239,6.967381239,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13779626,n1(ncc2c1cc(cc2)OC3CCCCC3)-c4nc(cnc4)NCCCN,7.407636680448479,,,?,0E-15,,,,,0.13929035,,,,Active,0.0391168,7.407636680448479,7.407636680448479,0.203537606,1,7.407636680448479,7.407636680448479,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13779627,n1(ncc2c1cc(cc2)OC3CCOCC3)-c4nc(cnc4)NCCCN,7.174180663504616,,,?,0E-16,,,,,0.13929035,,,,Active,0.0669606,7.174180663504616,7.1741806635046155,0.203537606,1,7.1741806635046155,7.1741806635046155,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13779628,s1cncc1COc3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN,7.654743927223336,,,?,0E-15,,,,,0.13929035,,,,Active,0.022144,7.654743927223336,7.654743927223336,0.203537606,1,7.654743927223336,7.654743927223336,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13779638,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CCN)CC,8.665484849451082,,,0.1266066583739715,0.220931843,,,,,0.13929035,,,,Active,0.002160305,8.665484849451082,"8.811665035761823, 8.594056319487803, 8.59073319310362",0.203537606,3,8.590733193,8.811665035761823,26,,,,,,,,Active,0.893166,6.049067818,,,,-10,1.304666673,UNMARKED,26
+AZ13779640,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCNC,6.556000510545702,,,?,0E-15,,,,,0.13929035,,,,Active,0.277971,6.556000510545702,6.556000510545702,0.203537606,1,6.556000510545702,6.556000510545702,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13779645,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CCN)CC,7.658872256305518,,,0.064068742,0.090606883,,,,,0.13929035,,,,Active,0.0219345,7.658872256305518,"7.704175697963867, 7.613568814647168",0.203537606,2,7.613568814647168,7.704175697963867,26,,,,,,,,Active,9.9226,5.003374515577328,,,,-10,1.304666673,UNMARKED,26
+AZ13779652,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCNC,6.603797164609182,,,?,0E-16,,,,,0.13929035,,,,Active,0.249002,6.603797164609182,6.6037971646091815,0.203537606,1,6.6037971646091815,6.6037971646091815,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13779689,n1(ncc2c1cc(cc2)NC(C)C)-c3cnccc3N4C[C@H](CC4)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,25,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,25
+AZ13780386,n1(ncc2c1cc(cc2)NC3CCCCC3)-c4nc(cnc4)N[C@@H](CN(C)C)C,8.558135246992642,,,0.2977287915842868,0.553412269,,,,,0.13929035,,,,Active,0.00276608,8.558135246992642,"8.431243437828496, 8.34487501699594, 8.89828728615349",0.203537606,3,8.344875017,8.898287286,29,,,,,,,,Active,3.583634526817711,5.445676287815625,,,,-10,1.304666673,UNMARKED,29
+AZ13780390,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NC4CC(CCC4)N,7.969427982542158,,,0.1736534835096609,0.245583112,,,,,0.13929035,,,,Active,0.010729316,7.969427982542158,"7.84663642677581, 8.092219538308505",0.203537606,2,7.846636427,8.092219538308505,27,,,,,,,,Active,2.59938,5.585130226909286,,,,-10,1.304666673,UNMARKED,27
+AZ13780394,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NC4(CC4)CN,8.074735167822978,,,0.1020526675186380,0.177800603,,,,,0.13929035,,,,Active,0.008419084,8.074735167822978,"7.956901129719493, 8.132602641335176, 8.134701732414264",0.203537606,3,7.956901129719493,8.134701732414264,25,,,,,,,,Active,2.177640924670548,5.662013730315069,,,,-10,1.304666673,UNMARKED,25
+AZ13780420,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CC(C4)CN,7.166170415221404,,,?,0E-15,,,,,0.13929035,,,,Active,0.0682071,7.166170415221404,7.166170415221404,0.203537606,1,7.166170415221404,7.166170415221404,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13780425,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N[C@@H]3CC[C@@H](CC3)N,5.737495727728969,,,0.1703082728627145,0.339466503,,,,,0.13929035,,,,Active,1.830224110626826,5.737495727728969,"5.575835704637016, 5.915302208100701, 5.72134927044919",0.203537606,3,5.575835704637016,5.915302208100701,21,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,21
+AZ13780426,n1(ncc2c1nc(cc2)NC(C)C)-c4cnc3c(n(cc3)CCCN)c4,6.643276388710532,,,?,0E-15,,,,,0.13929035,,,,Active,0.227365,6.643276388710532,6.643276388710532,0.203537606,1,6.643276388710532,6.643276388710532,26,,,,,,,,Active,29.829,4.525361305865613,,,,-10,1.304666673,UNMARKED,26
+AZ13780427,N2(c1c(ccc(c1)NC(C)C)NC2=O)c3nc(cnc3)NCCCN,6.102187685883516,,,?,0E-15,,,,,0.13929035,,,,Active,0.790337,6.102187685883516,6.102187685883516,0.203537606,1,6.102187685883516,6.102187685883516,25,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,25
+AZ13780447,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCCNC,6.845679515124699,,,?,0E-15,,,,,0.13929035,,,,Active,0.142666,6.845679515124699,6.845679515124699,0.203537606,1,6.845679515124699,6.845679515124699,31,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,31
+AZ13780448,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCCN(C)C(=O)OC(C)(C)C,5.282911441974831,,,?,0E-15,,,,,0.13929035,,,,Active,5.21301,5.282911441974831,5.282911441974831,0.203537606,1,5.282911441974831,5.282911441974831,38,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,38
+AZ13780452,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCCNC,6.751203091729629,,,?,0E-15,,,,,0.13929035,,,,Active,0.177336,6.751203091729629,6.751203091729629,0.203537606,1,6.751203091729629,6.751203091729629,31,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,31
+AZ13780453,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)NCCCN(C)C(=O)OC(C)(C)C,5.495467973575911,,,?,0E-15,,,,,0.13929035,,,,Active,3.19545,5.495467973575911,5.495467973575911,0.203537606,1,5.495467973575911,5.495467973575911,38,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,38
+AZ13781493,Clc1cc(cc(c1)-c2[nH]nc(c2)N)NCCCNC,4.921035955498240,,,0.055836011,0.078964045,,,,,0.13929035,,,,Not Active;Active,11.994,4.921035955498240,"<5, 4.9210359554982395",0.203537606,2,4.9210359554982395,<5,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ13781497,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)NC3=NC(=O)NC=C3)OC(C)C,4.749950404042138,,,?,1.499900808084277,,,,,0.13929035,,,,Not Active;Active,>100,<4.749950404042138,"<5.499900808084277, <4",0.203537606,2,<4,<5.499900808084277,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13781498,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3nc4c(nc3)cccc4)OC(C)C,4.941141415061504,,,0.041619305,0.058858585,,,,,0.13929035,,,,Active,11.4514,4.941141415061504,"<5, 4.941141415061504",0.203537606,2,4.941141415061504,<5,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13781499,Clc1cc(cc(c1)-c2[nH]nc(c2)N)OCCNC,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13781500,n1(ncc2c1cc(cc2)NC(C)C)-c3cnccc3N4C[C@@H](CCC4)N,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13781502,N1(CC(C1)CN)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,4.683530607627703,,,0.2237776533844375,0.316469392,,,,,0.13929035,,,,Not Active;Active,20.7238,4.683530607627703,"<5, 4.683530607627703",0.203537606,2,4.683530607627703,<5,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13782317,n1(ncc2c1cc(cc2)OCc3n(ccn3)C)-c4nc(cnc4)NCCCN,6.113870961450314,,,?,0E-16,,,,,0.13929035,,,,Active,0.769359,6.113870961450314,6.1138709614503135,0.203537606,1,6.1138709614503135,6.1138709614503135,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13782318,n1(ncc(c1)COc3cc2n(ncc2cc3)-c4nc(cnc4)NCCCN)C,7.973894311087965,,,0.074983395,0.1060425338642875,,,,,0.13929035,,,,Active,0.01061954,7.973894311087965,"8.026915578020109, 7.9208730441558215",0.203537606,2,7.9208730441558215,8.026915578020109,28,,,,,,,,Active,46.9442,4.328418057574555,,,,-10,1.304666673,UNMARKED,28
+AZ13782319,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncnc(c3)OC)OC(C)C,4.5,,,?,1,,,,,0.13929035,,,,Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13782320,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3c4c(ncc3)cccc4)OC(C)C,4.697210338449000,,,0.2141046229558914,0.3027896615509995,,,,,0.13929035,,,,Active,20.0812,4.697210338449000,"<5, 4.6972103384490005",0.203537606,2,4.6972103384490005,<5,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13782331,[nH]1nc(cc1N)-c2c(nccc2)OCCCNC,4.838764780014028,,,0.7708986499753769,1.5162943400420845,,,,,0.13929035,,,,Active;Not Active,>14.49556741245563,<4.838764780014028,"5.5162943400420845, <4, <5",0.203537606,3,<4,5.5162943400420845,18,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,18
+AZ13782475,[nH]2c1ncnc(c1c(c2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,28,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,28
+AZ13782522,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CC(=N)N)C,9.196640714404811,,,0.2546355549888628,0.55170126,,,,,0.13929035,,,,Active,0.000635857,9.196640714404811,"9.258723096499608, 9.018484009930235, 9.530528505392505, 8.978827245796897",0.203537606,4,8.978827245796897,9.530528505392505,26,,,,,,,,Active,0.2622191165723811,6.581335650101076,,,,-10,1.304666673,UNMARKED,26
+AZ13782528,n1(ncc2c1cc(cc2)OC(C)C)-c3nc(cnc3)N[C@@H](CN(C)C)C,8.259718918946196,,,0.2013466254278008,0.398782197,,,,,0.13929035,,,,Active,0.005498967,8.259718918946196,"8.442947782363596, 8.292043388633461, 8.04416558584153",0.203537606,3,8.044165586,8.442947782363596,26,,,,,,,,Active,8.00378,5.096704857,,,,-10,1.304666673,UNMARKED,26
+AZ13782650,N1C[C@H](CCC1)Nc2c(cccc2C(=O)Nc3ncncc3)OC(C)C,4.749950404042138,,,?,0.500099192,,,,,0.13929035,,,,Not Active,>31.63,<4.749950404042138,"<5, <4.499900808084277",0.203537606,2,<4.499900808084277,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13782651,[nH]1ncc2c1nccc2NC(=O)c3c(c(ccc3)OC(C)C)N4C[C@@H](CCC4)N,5.493582917750269,,,?,0E-15,,,,,0.13929035,,,,Active,3.20935,5.493582917750269,5.493582917750269,0.203537606,1,5.493582917750269,5.493582917750269,29,,,,,,,,Active,?,?,,,,-10,1.304666673,UNMARKED,29
+AZ13782665,N1(CC2(C(C1)C2)N)c3c(cccc3C(=O)Nc4ncncc4)OC(C)C,5.506907384102629,,,?,0E-15,,,,,0.13929035,,,,Active,3.11238,5.506907384102629,5.506907384102629,0.203537606,1,5.506907384102629,5.506907384102629,26,,,,,,,,Active,73.6773,4.132666297802881,,,,-10,1.304666673,UNMARKED,26
+AZ13782687,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN)C(C)C,6.882374120055033,,,?,0E-15,,,,,0.13929035,,,,Active,0.131107,6.882374120055033,6.882374120055033,0.203537606,1,6.882374120055033,6.882374120055033,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13782694,N1(C[C@H](CCC1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,4.850839413239405,,,0.1054724623841811,0.149160587,,,,,0.13929035,,,,Active,14.0981,4.850839413239405,"<5, 4.850839413239405",0.203537606,2,4.850839413239405,<5,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13782695,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N[C@@H]3CC[C@H](CC3)N,5.571524261798690,,,0.6864657147134106,1.2655906274649025,,,,,0.13929035,,,,Active,2.682104768026524,5.571524261798690,"5.264267000652612, 6.357948206104181, 5.0923575786392785",0.203537606,3,5.0923575786392785,6.357948206104181,21,,,,,,,,Active,61.188,4.213333741984902,,,,-10,1.304666673,UNMARKED,21
+AZ13782696,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CNC)C,6.173325378,,,?,0E-14,,,,,0.13929035,,,,Active,0.670926,6.173325378,6.173325378,0.203537606,1,6.173325378,6.173325378,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13782697,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN)C(C)C,8.301533067365935,,,0.2527081136514678,0.501235305,,,,,0.13929035,,,,Active,0.004994212,8.301533067365935,"8.338988517392444, 8.032187690035915, 8.533422994669445",0.203537606,3,8.032187690035915,8.533422994669445,26,,,,,,,,Active,2.49954,5.602139908865271,,,,-10,1.304666673,UNMARKED,26
+AZ13782735,n51c(cc(c1)-c2c[nH]c3ncnc(c32)O[C@@H]4CC[C@H](CC4)N(C)C)C(=O)N(C=N5)C,6.474874823510911,,,?,0E-15,,,,,0.13929035,,,,Active,0.335062,6.474874823510911,6.474874823510911,0.203537606,1,6.474874823510911,6.474874823510911,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13782739,n1(nc(c(c1)NC(=O)c2nn(cc2)-c3cc(ncc3)C)-c4nn(cn4)C)C5CCOCC5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13783285,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CNC)C,8.312777214371721,,,0.036533108,0.066842819,,,,,0.13929035,,,,Active,0.004866568,8.312777214371721,"8.337680460362906, 8.27083764106673, 8.329813541685528",0.203537606,3,8.270837641,8.337680460362906,25,,,,,,,,Active,4.055683987837316,5.391935891861401,,,,-10,1.304666673,UNMARKED,25
+AZ13783522,n21ncnc(c1c(cc2)-c3cc4c(cc3)C(=O)NC=N4)N[C@@H]5CC[C@H](CC5)N(C)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,30,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,30
+AZ13783860,n1(ncc2c1cc(cc2)NC(C)C)-c3cnccc3N4C[C@H](CCC4)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,26
+AZ13783861,n1(ncc2c1cc(cc2)NC(C)C)-c3cnccc3N4C[C@@H](CC4)N,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,25,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,25
+AZ13784005,Clc1cc(c(cc1)O[C@@H]2CC[C@@H](CC2)N)-c3[nH]nc(c3)N,4.807284833612319,,,0.1362702009902231,0.192715166,,,,,0.13929035,,,,Active,15.5853,4.807284833612319,"4.807284833612319, <5",0.203537606,2,4.807284833612319,<5,21,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,21
+AZ13784013,N1CCC(CC1)Nc2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5.741104228593226,,,?,0E-15,,,,,0.13929035,,,,Active,1.81508,5.741104228593226,5.741104228593226,0.203537606,1,5.741104228593226,5.741104228593226,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13784014,N([C@@H]1CC[C@@H](CC1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,27,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,27
+AZ13784018,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@@H](C4)N)C,8.360382989484519,,,0.1722119549985004,0.321827657,,,,,0.13929035,,,,Active,0.004361311,8.360382989484519,"8.234889011015742, 8.289543289747048, 8.556716667690766",0.203537606,3,8.234889011015742,8.556716667690766,29,,,,,,,,Active,3.72317,5.429087133436092,,,,-10,1.304666673,UNMARKED,29
+AZ13784019,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@H](C4)NC(=O)OC(C)(C)C)C,5.367932634266573,,,?,0E-15,,,,,0.13929035,,,,Active,4.28615,5.367932634266573,5.367932634266573,0.203537606,1,5.367932634266573,5.367932634266573,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13784022,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](C(C)C)CCN,8.740552313351896,,,0.2834083548191846,0.529275317,,,,,0.13929035,,,,Active,0.001817388,8.740552313351896,"8.62343581649845, 8.534472903451428, 9.063748220105811",0.203537606,3,8.534472903451428,9.063748220105811,27,,,,,,,,Active,1.38376,5.858939228,,,,-10,1.304666673,UNMARKED,27
+AZ13784024,Clc1cc(cc(c1)-c2[nH]nc(c2)N)O[C@@H]3CC[C@H](CC3)N,5.248375217000038,,,0.1250153430849231,0.231984213,,,,,0.13929035,,,,Active,5.644490975248345,5.248375217000038,"5.391291087798716, 5.159306875244437, 5.19452768795696",0.203537606,3,5.159306875244437,5.391291087798716,21,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,21
+AZ13784027,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@H](C4)NC(=O)OC(C)(C)C)C,6.647929447786864,,,?,0E-15,,,,,0.13929035,,,,Active,0.224942,6.647929447786864,6.647929447786864,0.203537606,1,6.647929447786864,6.647929447786864,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13784028,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@@H](C4)N)C,7.086943114874559,,,?,0E-15,,,,,0.13929035,,,,Active,0.0818572,7.086943114874559,7.086943114874559,0.203537606,1,7.086943114874559,7.086943114874559,29,,,,,,,,Active,82.1743,4.085263986758746,,,,-10,1.304666673,UNMARKED,29
+AZ13784031,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](C(C)C)CCN,7.850555803881244,,,0.1558528725369528,0.220409246,,,,,0.13929035,,,,Active,0.01410731,7.850555803881244,"7.740351180842962, 7.960760426919526",0.203537606,2,7.740351180842962,7.960760426919526,27,,,,,,,,Active,4.1582,5.381094626,,,,-10,1.304666673,UNMARKED,27
+AZ13784379,[nH]2c1ncnc(c1c(c2)-c3cc4c(cc3)C(=O)NC=N4)O[C@@H]5CC[C@H](CC5)N6CCOCC6,5.940705496271823,,,?,0E-15,,,,,0.13929035,,,,Active,1.14629,5.940705496271823,5.940705496271823,0.203537606,1,5.940705496271823,5.940705496271823,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13784493,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)NC3=CNC(=O)C=C3)OC(C)C,4.233150846677932,,,?,0E-15,,,,,0.13929035,,,,Active,58.4587,4.233150846677932,4.233150846677932,0.203537606,1,4.233150846677932,4.233150846677932,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13784608,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@H](C4)N)C,8.337077469501693,,,0.1815818159977298,0.356884258,,,,,0.13929035,,,,Active,0.004601745,8.337077469501693,"8.13922432539387, 8.496108583197815, 8.375899499913393",0.203537606,3,8.139224325,8.496108583197815,29,,,,,,,,Active,2.822543988674047,5.549359280974460,,,,-10,1.304666673,UNMARKED,29
+AZ13784609,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN[C@@H]4C[C@H](C4)N)C,6.712912981242074,,,?,0E-15,,,,,0.13929035,,,,Active,0.193681,6.712912981242074,6.712912981242074,0.203537606,1,6.712912981242074,6.712912981242074,29,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,29
+AZ13784658,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CN4CCC(CC4)N)C,7.741211624025256,,,0.014615136,0.020668924,,,,,0.13929035,,,,Active,0.018146312,7.741211624025256,"7.7308771620037176, 7.751546086046795",0.203537606,2,7.7308771620037176,7.751546086046795,30,,,,,,,,Active,30.8184,4.511189912314827,,,,-10,1.304666673,UNMARKED,30
+AZ13784660,N1CCC(CC1)Oc2c(cccc2C(=O)Nc3ncncc3)OC(C)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13784661,N([C@@H]1CC[C@@H](CC1)N)c2c(cccc2)C(=O)Nc3ncncc3,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<4, <5",0.203537606,2,<4,<5,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13784662,N(CCCN)(CC)c1c(cccc1C(=O)Nc2ncncc2)OC(C)C,5.247030902005295,,,?,0E-15,,,,,0.13929035,,,,Active,5.66199,5.247030902005295,5.247030902005295,0.203537606,1,5.247030902005295,5.247030902005295,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13784671,N4[C@@]1(CN(CCC1)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C)CC4,4.677607022207615,,,?,0E-15,,,,,0.13929035,,,,Active,21.0084,4.677607022207615,4.677607022207615,0.203537606,1,4.677607022207615,4.677607022207615,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13784673,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H](CN4CCC(CC4)NC(=O)OC(C)(C)C)C,5.941296935453041,,,?,0E-15,,,,,0.13929035,,,,Active,1.14473,5.941296935453041,5.941296935453041,0.203537606,1,5.941296935453041,5.941296935453041,37,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,37
+AZ13784677,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC4CCNCC4,7.154015663382043,,,?,0E-15,,,,,0.13929035,,,,Active,0.070143,7.154015663382043,7.154015663382043,0.203537606,1,7.154015663382043,7.154015663382043,26,,,,,,,,Active,32.4747,4.488454852231728,,,,-10,1.304666673,UNMARKED,26
+AZ13784678,n21ncnc(c1c(cc2)-c3cn4c(c3)C(=O)NC=N4)O[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,7.174476635952861,,,0.027414227,0.038769571,,,,,0.13929035,,,,Active,0.066914982,7.174476635952861,"7.155091850224009, 7.193861421681713",0.203537606,2,7.155091850224009,7.193861421681713,35,,,,,,,,Active,15.86109864432474,4.799666733875750,,,,-10,1.304666673,UNMARKED,35
+AZ13784679,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N3C[C@@H](CCC3)N,4.988109746214090,,,0.1457705578266943,0.291217647,,,,,0.13929035,,,,Active,10.27756551231857,4.988109746214090,"5.133718569724462, <5, 4.842500922703719",0.203537606,3,4.842500922703719,5.133718569724462,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13784717,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCNC(=O)OC(C)(C)C)C)C,5.133497634983938,,,?,0E-15,,,,,0.13929035,,,,Active,7.35364,5.133497634983938,5.133497634983938,0.203537606,1,5.133497634983938,5.133497634983938,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13784736,n21ncnc(c1c(cc2)-c3cc4c(cc3)C(=O)NC=N4)O[C@@H]5CC[C@H](CC5)N(C)C,5.559850023,,,0.311233034,0.440149977,,,,,0.13929035,,,,Active;Not Active,2.75518,5.559850023,"5.55985002278203, <6",0.203537606,2,5.559850023,<6,30,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,30
+AZ13784761,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCCNC(=O)OC(C)(C)C)C)C,5.637975811927328,,,?,0E-15,,,,,0.13929035,,,,Active,2.30157,5.637975811927328,5.637975811927328,0.203537606,1,5.637975811927328,5.637975811927328,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13784764,Clc1cc(c(cc1)O[C@@H]2CC[C@H](CC2)N)-c3[nH]nc(c3)N,5.567520574975795,,,0.7048277058587996,1.356476262957933,,,,,0.13929035,,,,Active,>2.706944957653846,<5.567520574975795,"5.346085461969453, <5, 6.356476262957933",0.203537606,3,<5,6.356476262957933,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13784769,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCNC(=O)OC(C)(C)C)C)C,6.898345704562858,,,?,0E-15,,,,,0.13929035,,,,Active,0.126373,6.898345704562858,6.898345704562858,0.203537606,1,6.898345704562858,6.898345704562858,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13784770,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCCNC(=O)OC(C)(C)C)C)C,7.266026355221195,,,?,0E-15,,,,,0.13929035,,,,Active,0.0541968,7.266026355221195,7.266026355221195,0.203537606,1,7.266026355221195,7.266026355221195,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13785163,n21ncnc(c1c(cc2)[C@@H]3CC[C@H](CC3)C(=O)N)N[C@@H]4CC[C@H](CC4)N(C)C,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,28
+AZ13785643,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N3CCC(CC3)N,5.288939680187296,,,0.2345644312263752,0.3317242,,,,,0.13929035,,,,Active,5.141150528354524,5.288939680187296,"5.454801780132632, 5.123077580241961",0.203537606,2,5.123077580241961,5.454801780132632,20,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,20
+AZ13785697,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN4C[C@H](CC4)N)C,7.973245496505756,,,0.1064489679916034,0.150541574,,,,,0.13929035,,,,Active,0.010635417,7.973245496505756,"8.048516283622929, 7.897974709388584",0.203537606,2,7.897974709388584,8.048516283622929,29,,,,,,,,Active,29.5647,4.529226523531292,,,,-10,1.304666673,UNMARKED,29
+AZ13785698,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN4C[C@H](CC4)N)C,6.228982399153066,,,?,0E-16,,,,,0.13929035,,,,Active,0.590225,6.228982399153066,6.2289823991530655,0.203537606,1,6.2289823991530655,6.2289823991530655,29,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,29
+AZ13785699,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN4C[C@@H](CC4)N)C,6.430620237399032,,,?,0E-15,,,,,0.13929035,,,,Active,0.371005,6.430620237399032,6.430620237399032,0.203537606,1,6.430620237399032,6.430620237399032,29,,,,,,,,Active,54.27,4.265440178420524,,,,-10,1.304666673,UNMARKED,29
+AZ13785704,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN4C[C@@H](CC4)N)C,7.898974830826155,,,0.1913757887674384,0.270646236,,,,,0.13929035,,,,Active,0.012619007,7.898974830826155,"8.034297948818535, 7.763651712833775",0.203537606,2,7.763651712833775,8.034297948818535,29,,,,,,,,Active,24.5937,4.609176128898424,,,,-10,1.304666673,UNMARKED,29
+AZ13785841,N1C[C@H](CCC1)Oc2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13785842,[nH]1nc(cc1-c2c(nccc2)OC[C@H]3CNCCC3)N,4.335337344246642,,,0.3837431632194928,0.664662656,,,,,0.13929035,,,,Not Active;Active,46.2022,4.335337344246642,"<5, <5, 4.335337344246642",0.203537606,3,4.335337344246642,<5,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13785848,n1(ncc2c1cc(cc2)NC3CCCCC3)-c4nc(cnc4)N[C@@H](CCN)C,8.399940494902521,,,0.5361791584373508,0.758271838,,,,,0.13929035,,,,Active,0.003981617,8.399940494902521,"8.020804576040574, 8.779076413764468",0.203537606,2,8.020804576040574,8.779076413764468,28,,,,,,,,Active,0.9370321053368449,6.028245528715464,,,,-10,1.304666673,UNMARKED,28
+AZ13785855,n51c(cc(c1)-c2c[nH]c3ncnc(c32)OC4CCOCC4)C(=O)NC=N5,6.670454601872180,,,0.022392961,0.031668429,,,,,0.13929035,,,,Active,0.2135725328266723,6.670454601872180,"6.686288816355921, 6.654620387388439",0.203537606,2,6.654620387388439,6.686288816355921,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13785876,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5.852642172,,,?,0E-14,,,,,0.13929035,,,,Active,1.40397,5.852642172,5.852642172,0.203537606,1,5.852642172,5.852642172,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13785928,n51c(cc(c1)-c2c[nH]c3ncnc(c32)NC4CCOCC4)C(=O)NC=N5,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13785933,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NC4(CC4)CCN,7.952507742767699,,,0.1286352609515272,0.181917731,,,,,0.13929035,,,,Active,0.011155583,7.952507742767699,"7.861548877449173, 8.043466608086225",0.203537606,2,7.861548877449173,8.043466608086225,26,,,,,,,,Active,7.80517,5.107617633375697,,,,-10,1.304666673,UNMARKED,26
+AZ13785939,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N(C3CCNCC3)C,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,"<5, <5, 4.723650805290588",0.203537606,3,<5,<5,21,,,,,,,,Not Active,>100,<4.249950404042138,,,,-10,1.304666673,UNMARKED,21
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+AZ13785948,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N(CCCN)C,5.636475708210322,,,0.01008512,0.014262514,,,,,0.13929035,,,,Active,2.309533636559554,5.636475708210322,"5.643606965289473, 5.629344451131171",0.203537606,2,5.629344451131171,5.643606965289473,19,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,19
+AZ13785959,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCN)C)C,8.268806952079162,,,0.083726131,0.11840663,,,,,0.13929035,,,,Active,0.005385091,8.268806952079162,"8.209603637030293, 8.32801026712803",0.203537606,2,8.209603637030293,8.328010267,28,,,,,,,,Active,6.27235,5.202569715816656,,,,-10,1.304666673,UNMARKED,28
+AZ13785965,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCN)C)C,6.920522087405938,,,?,0E-15,,,,,0.13929035,,,,Active,0.120082,6.920522087405938,6.920522087405938,0.203537606,1,6.920522087405938,6.920522087405938,28,,,,,,,,Active,13.0123,4.885645933,,,,-10,1.304666673,UNMARKED,28
+AZ13785966,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCCN)C)C,6.691826307060313,,,?,0E-15,,,,,0.13929035,,,,Active,0.203317,6.691826307060313,6.691826307060313,0.203537606,1,6.691826307060313,6.691826307060313,29,,,,,,,,Active,30.8474,4.510781434977189,,,,-10,1.304666673,UNMARKED,29
+AZ13785984,N[C@@H]1CC[C@@H](CC1)Oc2c(cccc2)C(=O)Nc3ncncc3,6.063176889623100,,,0.046828183,0.066225052,,,,,0.13929035,,,,Active,0.8646156861311273,6.063176889623100,"6.030064363725741, 6.0962894155204586",0.203537606,2,6.030064363725741,6.0962894155204586,23,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,23
+AZ13785987,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](C4CC4)CCN,8.527810055240872,,,0.584783357,1.125242581690399,,,,,0.13929035,,,,Active,0.002966128,8.527810055240872,"9.182498093631345, 8.057255511940946, 8.343676560150326",0.203537606,3,8.057255511940946,9.182498093631345,27,,,,,,,,Active,5.42056,5.265955844024964,,,,-10,1.304666673,UNMARKED,27
+AZ13785988,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(CCCN)C)C,8.819803447238836,,,0.1372629774642812,0.194119164,,,,,0.13929035,,,,Active,0.001514246,8.819803447238836,"8.722743865067986, 8.916863029409685",0.203537606,2,8.722743865067986,8.916863029409685,29,,,,,,,,Active,2.152210293814245,5.667115295746804,,,,-10,1.304666673,UNMARKED,29
+AZ13785997,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](C4CC4)CCN,9.045082586061238,,,0.1716683751239662,0.30482391,,,,,0.13929035,,,,Active,0.0009014,9.045082586061238,"9.243103849284823, 8.953863969670468, 8.938279939228424",0.203537606,3,8.938279939228424,9.243103849284823,27,,,,,,,,Active,0.4317258374350556,6.364791959405599,,,,-10,1.304666673,UNMARKED,27
+AZ13786004,[nH]1nc(c2c1ccc(c2)NC(C)C)-c3nc(cnc3)NCCCN,6.943388587029807,,,?,0E-15,,,,,0.13929035,,,,Active,0.113923,6.943388587029807,6.943388587029807,0.203537606,1,6.943388587029807,6.943388587029807,24,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,24
+AZ13786016,N1(C[C@@H](CCC1)N)c2c(cccc2C(=O)Nc3cnnc4c3cccc4)OC(C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,30,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,30
+AZ13786028,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)NCCCN)-c4nn(cc4)C,8.734896564342249,,,0.1663938918328335,0.399371338,,,,,0.13929035,,,,Active,0.00184121,8.734896564342249,"8.896298880410486, 8.672575670897755, 8.643878493763015, 8.99026873057634, 8.590897392416625, 8.615460217989272",0.203537606,6,8.590897392416625,8.990268731,27,,,,,,,,Active,2.666031264520354,5.574134761925515,,,,-10,1.304666673,UNMARKED,27
+AZ13786031,[nH]1nc(c2c1ccc(c2)-c3nc(cnc3)C4CC4)-c5nc(cnc5)O[C@H]6CNCCC6,7.943476779939975,,,0.091139481,0.12889069,,,,,0.13929035,,,,Active,0.011389987,7.943476779939975,"8.007922124899327, 7.879031434980623",0.203537606,2,7.879031434980623,8.007922124899327,31,,,,,,,,Active,7.70396,5.113285980793227,,,,-10,1.304666673,UNMARKED,31
+AZ13786033,[nH]1nc(c2c1ccc(c2)-c3nc(cnc3)C4CC4)-c5nc(cnc5)OC6CCNCC6,8.553831599011840,,,0.2090765027971946,0.295678826,,,,,0.13929035,,,,Active,0.002793627,8.553831599011840,"8.405992186097176, 8.701671011926505",0.203537606,2,8.405992186097176,8.701671011926505,31,,,,,,,,Active,1.271241291946576,5.895772008993488,,,,-10,1.304666673,UNMARKED,31
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+AZ13786043,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(C4CNC4)C)C,7.913370835340919,,,0.071140235,0.1006074855416285,,,,,0.13929035,,,,Active,0.012207568,7.913370835340919,"7.963674578111733, 7.8630670925701045",0.203537606,2,7.8630670925701045,7.963674578111733,29,,,,,,,,Active,10.4456,4.981066609,,,,-10,1.304666673,UNMARKED,29
+AZ13786044,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CN(C4CNC4)C)C,6.614463433579139,,,?,0E-15,,,,,0.13929035,,,,Active,0.242961,6.614463433579139,6.614463433579139,0.203537606,1,6.614463433579139,6.614463433579139,29,,,,,,,,Active,12.6608,4.897538851616566,,,,-10,1.304666673,UNMARKED,29
+AZ13787108,N([C@@H]1CC[C@H](CC1)Nc2ncnc3c2cc(cc3)-c4ccncc4)(C)C,5.526935121,,,?,0E-14,,,,,0.13929035,,,,Active,2.97211,5.526935121,5.526935121,0.203537606,1,5.526935121,5.526935121,26,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,26
+AZ13787181,n1(ncc2c1cc(cc2)-c3nc(cnc3)C4CC4)-c5nc(cnc5)OC6CCNCC6,7.517144988591855,,,?,0E-15,,,,,0.13929035,,,,Active,0.0303987,7.517144988591855,7.517144988591855,0.203537606,1,7.517144988591855,7.517144988591855,31,,,,,,,,Active,3.22468,5.491513375952593,,,,-10,1.304666673,UNMARKED,31
+AZ13787211,n1(ncc2c1cc(cc2)-c3nc(cnc3)C4CC4)-c5nc(cnc5)NC6CCNCC6,7.985149555757457,,,0.063035538,0.089145712,,,,,0.13929035,,,,Active,0.010347858,7.985149555757457,"7.940576699693722, 8.029722411821192",0.203537606,2,7.940576699693722,8.029722411821192,31,,,,,,,,Active,4.97108,5.303549247667884,,,,-10,1.304666673,UNMARKED,31
+AZ13787212,[nH]2c1nc(ccc1cc2)NC(=O)c3c(c(ccc3)OC(C)C)N4C[C@@H](CCC4)N,5.088357211732554,,,?,0E-16,,,,,0.13929035,,,,Active,8.15911,5.088357211732554,5.0883572117325535,0.203537606,1,5.0883572117325535,5.0883572117325535,29,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,29
+AZ13787216,n2(c1nc(ccc1cc2)NC(=O)c3c(c(ccc3)OC(C)C)N4C[C@@H](CCC4)N)C,6.238623346726038,,,1.196282196780459,1.691798507112405,,,,,0.13929035,,,,Active,0.5772668962022679,6.238623346726038,"7.08452260028224, 5.392724093169835",0.203537606,2,5.392724093169835,7.0845226,30,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,30
+AZ13787218,[nH]1nc(cc1-c2c(nccc2)OC[C@@H]3CC[C@@H](CC3)N)N,5,,,?,0,,,,,0.13929035,,,,Not Active;Active,>10,<5,"<5, <5, 4.094749893132122",0.203537606,3,<5,<5,21,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,21
+AZ13787223,Clc1cc(cc(c1)-c2[nH]nc(c2)N)N(CC3CCNCC3)C,5.733862811505130,,,0.2642165181598942,0.3736585833847195,,,,,0.13929035,,,,Active,1.845598329810688,5.733862811505130,"5.92069210319749, 5.5470335198127705",0.203537606,2,5.5470335198127705,5.920692103,22,,,,,,,,Active,>50.84407536773582,<4.293759646182848,,,,-10,1.304666673,UNMARKED,22
+AZ13787240,[nH]1nc(cc1-c2c(nccc2)OCC3CCNCC3)N,4.192033597641682,,,0.6599529232470616,1.307867210442595,,,,,0.13929035,,,,Not Active;Active,64.2638,4.192033597641682,"<5.499900808084277, <5, 4.192033597641682",0.203537606,3,4.192033597641682,<5.499900808084277,20,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,20
+AZ13787243,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CNC4CNC4)C,7.480589444376983,,,?,0E-15,,,,,0.13929035,,,,Active,0.0330682,7.480589444376983,7.480589444376983,0.203537606,1,7.480589444376983,7.480589444376983,28,,,,,,,,Active,23.3639,4.631454661255368,,,,-10,1.304666673,UNMARKED,28
+AZ13787248,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@H](CNC4CNC4)C,6.918069703020825,,,?,0E-15,,,,,0.13929035,,,,Active,0.120762,6.918069703020825,6.918069703020825,0.203537606,1,6.918069703020825,6.918069703020825,28,,,,,,,,Active,4.76807,5.321657377346978,,,,-10,1.304666673,UNMARKED,28
+AZ13787249,n1(ncc2c1cc(c(c2)C)NC(C)C)-c3nc(cnc3)N[C@@H](CCN)C,9.025286475280359,,,0.2902220669062637,0.766138463,,,,,0.13929035,,,,Active,0.000943438,9.025286475280359,"9.12383933757869, 8.852750452206593, 9.414195355227019, 9.087590339009434, 8.64805689238006",0.203537606,5,8.648056892,9.414195355227019,26,,,,,,,,Active,0.8918969694768562,6.049685311736029,,,,-10,1.304666673,UNMARKED,26
+AZ13787308,N([C@@H]1C[C@H](C1)N)c2c(cccc2C(=O)Nc3ncncc3)OC(C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,25,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,25
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+AZ13798969,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)NC4CC(CCC4)N,7.209767163739431,,,0.089714884,0.1268760063041225,,,,,0.13929035,,,,Active,0.061692566,7.209767163739431,"7.2732051668914925, 7.14632916058737",0.203537606,2,7.146329161,7.2732051668914925,28,,,,,,,,Active,21.2674,4.672285600584906,,,,-10,1.304666673,UNMARKED,28
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+AZ13798972,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4C[C@@H](CCC4)CN,7.084819251884007,,,0.1291211048722665,0.182604818,,,,,0.13929035,,,,Active,0.082258493,7.084819251884007,"7.176121660733486, 6.993516843034528",0.203537606,2,6.993516843034528,7.176121660733486,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13798973,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4[C@@H](CCCC4)CN,7.839838956869212,,,0.1291755490422880,0.1826818133825945,,,,,0.13929035,,,,Active,0.014459759,7.839838956869212,"7.9311798635605095, 7.748498050177915",0.203537606,2,7.748498050177915,7.9311798635605095,29,,,,,,,,Active,16.58779937243033,4.780211226019218,,,,-10,1.304666673,UNMARKED,29
+AZ13798974,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4[C@@H](CCCC4)CN,8.207336246027125,,,0.2764938519226176,0.391021355,,,,,0.13929035,,,,Active,0.006203885,8.207336246027125,"8.402846923677997, 8.011825568376253",0.203537606,2,8.011825568376253,8.402846923677997,29,,,,,,,,Active,0.3463634706691801,6.460467917241728,,,,-10,1.304666673,UNMARKED,29
+AZ13798975,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4[C@@H](CCCC4)CN,8.507065809099477,,,0.043648689,0.061728568,,,,,0.13929035,,,,Active,0.003111245,8.507065809099477,"8.537930093211516, 8.476201524987438",0.203537606,2,8.476201524987438,8.537930093211516,29,,,,,,,,Active,0.7341710522010522,6.134202743391270,,,,-10,1.304666673,UNMARKED,29
+AZ13798982,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N4[C@H]([C@H](CCC4)N)C,8.558702347909834,,,0.022043915,0.031174804,,,,,0.13929035,,,,Active,0.002762471,8.558702347909834,"8.543114945969158, 8.57428974985051",0.203537606,2,8.543114945969158,8.57428975,28,,,,,,,,Active,0.772277,6.112226899153375,,,,-10,1.304666673,UNMARKED,28
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+AZ13798984,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4C[C@@H](CCC4)CN,7.243100985978328,,,0.1047343367567883,0.148116719,,,,,0.13929035,,,,Active,0.057134577,7.243100985978328,"7.169042626234527, 7.317159345722128",0.203537606,2,7.169042626234527,7.317159345722128,29,,,,,,,,Active,37.47065633332301,4.426308699768650,,,,-10,1.304666673,UNMARKED,29
+AZ13798985,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@H]4[C@@H](CCCC4)CN,7.792138054588587,,,0.088134643,0.1246412067822544,,,,,0.13929035,,,,Active,0.016138455,7.792138054588587,"7.854458657979714, 7.7298174511974596",0.203537606,2,7.7298174511974596,7.854458657979714,29,,,,,,,,Active,6.527720724203817,5.185238434298882,,,,-10,1.304666673,UNMARKED,29
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+AZ13799218,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cc(c3)O)NCCCN,6.031808094831849,,,0.002631854,0.003722004,,,,,0.13929035,,,,Active,0.9293769672764652,6.031808094831849,"6.033669096924587, 6.0299470927391114",0.203537606,2,6.0299470927391114,6.033669096924587,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13799232,n1(ncc2c1C[C@@H](CC2)OCC(C)C)-c3nc(cnc3)N[C@@H](CN)C,5.5,,,?,1,,,,,0.13929035,,,,Not Active,>10,<5.5,"<6, <5",0.203537606,2,<5,<6,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13799236,n1(ncc2c1C[C@@H](CC2)OCC(C)C)-c3nc(cnc3)N[C@@H](CN)C,5.750019067201905,,,?,1.500038134,,,,,0.13929035,,,,Not Active;Active,>10,<5.750019067201905,"<6.50003813440381, <5",0.203537606,2,<5,<6.50003813440381,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13799298,S(CC(C)C)c2cc1n(ncc1cc2)-c3nc(cnc3)N[C@@H](CCN)C,8.094678977479321,,,0.6986711233467794,1.342589513206280,,,,,0.13929035,,,,Active,0.008041203,8.094678977479321,"8.877784121727172, 7.535194608520892, 7.871058202189899",0.203537606,3,7.535194608520892,8.877784121727172,26,,,,,,,,Active,3.29627,5.481977222124323,,,,-10,1.304666673,UNMARKED,26
+AZ13803388,Clc1cc(cc(c1)-c2[nH]nc(c2)N)O[C@@H]3CC[C@@H](CC3)NC,5.495774090991784,,,0.5000535720508725,1,,,,,0.13929035,,,,Not Active;Active,>3.193198444254772,<5.495774090991784,"<6, <5, 5.487322272975351",0.203537606,3,<5,<6,22,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,22
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+AZ13803771,n1(ncc2c1cc(cc2)N(C)C)-c3nc(cnc3)NCCCN,7.264931518814276,,,?,0E-15,,,,,0.13929035,,,,Active,0.0543336,7.264931518814276,7.264931518814276,0.203537606,1,7.264931518814276,7.264931518814276,23,,,,,,,,Active,5.34764,5.271837836876756,,,,-10,1.304666673,UNMARKED,23
+AZ13803772,n1(ncc2c1cc(cc2)N3CCCC3)-c4nc(cnc4)NCCCN,8.112319025408814,,,0.2177105240433405,0.307889176,,,,,0.13929035,,,,Active,0.007721132,8.112319025408814,"8.266263613295537, 7.958374437522091",0.203537606,2,7.958374437522091,8.266263613295537,25,,,,,,,,Active,5.856494373240702,5.232362269636118,,,,-10,1.304666673,UNMARKED,25
+AZ13803773,n1(ncc2c1cc(cc2)N3CCCCC3)-c4nc(cnc4)NCCCN,7.353542357944312,,,?,0E-15,,,,,0.13929035,,,,Active,0.0443055,7.353542357944312,7.353542357944312,0.203537606,1,7.353542357944312,7.353542357944312,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13803774,n1(ncc2c1cc(cc2)N3CCOCC3)-c4nc(cnc4)NCCCN,7.048525200501386,,,0.2395841536480261,0.338823159,,,,,0.13929035,,,,Active,0.089428264,7.048525200501386,"6.879113620792027, 7.217936780210745",0.203537606,2,6.879113620792027,7.217936780210745,26,,,,,,,,Active,56.7545,4.245999698052224,,,,-10,1.304666673,UNMARKED,26
+AZ13803775,n1(ncc2c1cc(cc2)N3C[C@H](CCC3)C)-c4nc(cnc4)NCCCN,7.265989495667845,,,?,0E-15,,,,,0.13929035,,,,Active,0.0542014,7.265989495667845,7.265989495667845,0.203537606,1,7.265989495667845,7.265989495667845,27,,,,,,,,Active,9.686322927561316,5.013841056317756,,,,-10,1.304666673,UNMARKED,27
+AZ13803776,n1(ncc2c1cc(cc2)N3CCC(CC3)c4ccccc4)-c5nc(cnc5)NCCCN,6.143538740401470,,,0.052517081,0.074270368,,,,,0.13929035,,,,Active,0.7185570580253178,6.143538740401470,"6.106403556447328, 6.180673924355612",0.203537606,2,6.106403556447328,6.180673924355612,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13803830,Clc1cc(cc(c1)-c2[nH]nc(c2)N)O[C@@H]3C[C@@H](CCC3)N,5.901784805152802,,,0.825778777,1.642773168307644,,,,,0.13929035,,,,Active;Not Active,>1.25376226583057,<5.901784805152802,"6.674063791883025, <5, <6, 5.031290623575381",0.203537606,4,5.031290623575381,6.674063791883025,21,,,,,,,,Active;Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,21
+AZ13805518,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)NCCCN)OC,7.207998976905242,,,0.1691101748323107,0.239157903,,,,,0.13929035,,,,Active,0.061944253,7.207998976905242,"7.327577928296812, 7.088420025513673",0.203537606,2,7.088420025513673,7.327577928296812,23,,,,,,,,Active,21.89441892355219,4.659666576466083,,,,-10,1.304666673,UNMARKED,23
+AZ13805543,FS(=O)(=O)c1cc2c(cc1)CCN2C(=O)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13805544,FS(=O)(=O)c1cc(c(cc1)NC(=O)C)Cl,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13805545,FS(=O)(=O)c1c[nH]c2ncccc21,3.705260496811213,,,?,0E-15,,,,,0.13929035,,,,Active,197.124,3.705260496811213,3.705260496811213,0.203537606,1,3.705260496811213,3.705260496811213,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13805546,FS(=O)(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13805547,FS(=O)(=O)c1c(noc1C)-c2ccccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13805550,FS(=O)(=O)c1sc(cc1)-c2oncc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
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+AZ13805552,FS(=O)(=O)C1=CNC(=O)C(=C1)Cl,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,12,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,12
+AZ13805553,FS(=O)(=O)CCNC(=O)C(F)(F)F,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13805554,FS(=O)(=O)c2c1nonc1ccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13805555,FS(=O)(=O)c1c(oc(c1)C(=O)O)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13805558,FS(=O)(=O)c1sc(nc1)NC(=O)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13805559,FS(=O)(=O)c1ccc(cc1)-c2ocnc2,3.347190119026577,,,?,0E-15,,,,,0.13929035,,,,Active,449.583,3.347190119026577,3.347190119026577,0.203537606,1,3.347190119026577,3.347190119026577,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13805560,FS(=O)(=O)c1cc2c(cc1)NC(=O)C2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13805561,FS(=O)(=O)c2c1nonc1c(cc2)Cl,3.407299295369417,,,?,0E-16,,,,,0.13929035,,,,Active,391.472,3.407299295369417,3.4072992953694174,0.203537606,1,3.4072992953694174,3.4072992953694174,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13805584,S(CC(C)C)c2cc1n(ncc1cc2)-c3nc(cnc3)N[C@H](C4CC4)CN(CCN)C,7.178657758185266,,,0.044959464,0.063582283,,,,,0.13929035,,,,Active,0.066273856,7.178657758185266,"7.210448899832488, 7.146866616538045",0.203537606,2,7.146866616538045,7.210448899832488,31,,,,,,,,Active,3.16607,5.499479487364484,,,,-10,1.304666673,UNMARKED,31
+AZ13805650,N1(CCN(CC1)C(=O)OC)[C@@H]2CC[C@H](CC2)Nc3ncnc4c3cc(cc4)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1,<6,<6,0.203537606,1,<6,<6,28,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,28
+AZ13805707,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@H](C4CC4)CN(CCN)C)NCC(C)C,8.650557558870777,,,0.1747871968788429,0.247186424,,,,,0.13929035,,,,Active,0.002235849,8.650557558870777,"8.774150771048395, 8.526964346693159",0.203537606,2,8.526964346693159,8.774150771048395,32,,,,,,,,Active,2.643763335285517,5.577777424670458,,,,-10,1.304666673,UNMARKED,32
+AZ13805723,n2(c1nc(ccc1nc2)-c3c[nH]c4ncnc(c43)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,35,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,35
+AZ13806055,n1(ncc2c1cc(cc2)NC(=O)C(C)C)-c3nc(cnc3)NCCCN,7.685005993350058,,,0.1875439473156242,0.265227194,,,,,0.13929035,,,,Active,0.020653517,7.685005993350058,"7.817619590267428, 7.552392396432687",0.203537606,2,7.552392396432687,7.817619590267428,26,,,,,,,,Active,9.451043535398617,5.024520236290284,,,,-10,1.304666673,UNMARKED,26
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+AZ13812203,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N5C[C@@H]4OC(=O)N([C@@H]4CC5)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13812398,Clc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@H](C4CC4)CN(CCN)C)NCC(C)C,8.133826062780218,,,0.047777555,0.067567666,,,,,0.13929035,,,,Active,0.007348081,8.133826062780218,"8.100042229702945, 8.16760989585749",0.203537606,2,8.100042229702945,8.167609896,32,,,,,,,,Active,3.425724606123499,5.465247552884866,,,,-10,1.304666673,UNMARKED,32
+AZ13812785,n21ncnc(c1c(cc2)-c4nc3n(cnc3cc4)C)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,6.952230747,,,?,0E-12,,,,,0.13929035,,,,Active,0.111627,6.952230747,6.952230747,0.203537606,1,6.952230747,6.952230747,35,,,,,,,,Active,>100,<4,,,,-10,1.304666673,UNMARKED,35
+AZ13812862,FS(=O)(=O)CCN2c1c(cccc1)N=CC2=O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13812863,FS(=O)(=O)CCN2C=Nc1sc(c(c1C2=O)C)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13812864,FS(=O)(=O)CCn1nnc(n1)-c2ccccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13812865,FS(=O)(=O)CCN(S(=O)(=O)c1ccc(cc1)F)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,18,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,18
+AZ13812866,FS(=O)(=O)CCN2c1c(cccc1)OC2=O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13812867,FS(=O)(=O)CCN2C(=O)NC1(CCCC1)C2=O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,17,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,17
+AZ13812869,FS(=O)(=O)c1cc2c(cc1)N(CC2)C(=O)N,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13812870,FS(=O)(=O)c1ccc(cc1)NC(=O)OC,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812872,FS(=O)(=O)CCn1cnc2c1C(=O)N(C(=O)N2C)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,19,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,19
+AZ13812874,FS(=O)(=O)CCN1C(=O)NC(C1=O)(C)C,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812875,FS(=O)(=O)c2cc1c([nH]nc1)cc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,13,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,13
+AZ13812878,FS(=O)(=O)c1snnc1-c2ccccc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812880,FS(=O)(=O)c1cc(c(cc1)OCC)N,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,14,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,14
+AZ13812882,FS(=O)(=O)c1nn(cn1)C(=O)N(CC)CC,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13812886,FS(=O)(=O)c1c(cccc1)-c2oncc2,3.305164115982921,,,?,0E-15,,,,,0.13929035,,,,Active,495.263,3.305164115982921,3.305164115982921,0.203537606,1,3.305164115982921,3.305164115982921,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812887,FS(=O)(=O)c1c(nccc1)-n2ncnc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812888,FS(=O)(=O)c1ccc(cc1)OCC(=O)O,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,15,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,15
+AZ13812889,FS(=O)(=O)c1c(cccc1)Cn2ncnc2,3.301029995663981,,,?,0E-16,,,,,0.13929035,,,,Not Active,>500,<3.301029995663981,<3.3010299956639813,0.203537606,1,<3.3010299956639813,<3.3010299956639813,16,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,16
+AZ13812948,n1(ncc2c1cc(c(c2)C)N3CCCC3)-c4nc(cnc4)N[C@@H](CCN)C,8.946405359127084,,,0.098585371,0.188100653,,,,,0.13929035,,,,Active,0.001131344,8.946405359127084,"9.02339098909278, 8.83529033646012, 8.980534751828351",0.203537606,3,8.835290336,9.023390989,27,,,,,,,,Active,2.283202350997388,5.641455597039228,,,,-10,1.304666673,UNMARKED,27
+AZ13813708,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,7.101406990395945,,,0.089615056,0.1267348274618245,,,,,0.13929035,,,,Active,0.0791759,7.101406990395945,"7.164774404126857, 7.0380395766650325",0.203537606,2,7.0380395766650325,7.164774404126857,29,,,,,,,,Active,>48.51102967367318,<4.314159507133397,,,,-10,1.304666673,UNMARKED,29
+AZ13813709,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,8.619597231735538,,,0.011017893,0.015581653,,,,,0.13929035,,,,Active,0.002401059,8.619597231735538,"8.627388058294128, 8.611806405176948",0.203537606,2,8.611806405176948,8.627388058294128,29,,,,,,,,Active,3.356119527788008,5.474162580222847,,,,-10,1.304666673,UNMARKED,29
+AZ13813710,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,7.284208842764280,,,0.2357644090343934,0.333421225,,,,,0.13929035,,,,Active,0.0519746,7.284208842764280,"7.450919455154938, 7.117498230373621",0.203537606,2,7.117498230373621,7.450919455154938,29,,,,,,,,Not Active,>31.63,<4.499900808084277,,,,-10,1.304666673,UNMARKED,29
+AZ13813711,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,8.315914771997734,,,0.044573012,0.063035758,,,,,0.13929035,,,,Active,0.004831536,8.315914771997734,"8.284396892765534, 8.347432651229935",0.203537606,2,8.284396892765534,8.347432651229935,29,,,,,,,,Active,9.02912,5.044354575020661,,,,-10,1.304666673,UNMARKED,29
+AZ13813712,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,8.333379064987860,,,0.1240750115898919,0.175468564,,,,,0.13929035,,,,Active,0.0046411,8.333379064987860,"8.421113347058872, 8.245644782916848",0.203537606,2,8.245644782916848,8.421113347058872,29,,,,,,,,Active,8.67109,5.061926306072714,,,,-10,1.304666673,UNMARKED,29
+AZ13813713,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,7.085377390223070,,,0.1207418631734864,0.17075478,,,,,0.13929035,,,,Active,>0.08215284535547141,<7.085377390223070,"7.170754780446141, <7",0.203537606,2,<7,7.170754780446141,29,,,,,,,,Active,>74.38716287102231,<4.128502004982386,,,,-10,1.304666673,UNMARKED,29
+AZ13813714,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,7.293610932839170,,,0.1145330421621719,0.161974182,,,,,0.13929035,,,,Active,0.050861489,7.293610932839170,"7.374598023621966, 7.212623842056373",0.203537606,2,7.212623842056373,7.374598023621966,29,,,,,,,,Active,47.84051071550135,4.320204192737452,,,,-10,1.304666673,UNMARKED,29
+AZ13813715,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN[C@H]4[C@H](C4)N)C,8.389298341442014,,,0.1585357043142556,0.224203343,,,,,0.13929035,,,,Active,0.00408039,8.389298341442014,"8.50140001302281, 8.277196669861219",0.203537606,2,8.277196669861219,8.501400013,29,,,,,,,,Active,7.18865,5.143352660743585,,,,-10,1.304666673,UNMARKED,29
+AZ13813745,[nH]1nc(cc1-c3cc2n(ccc2cc3)[C@@H]4CC[C@H](CC4)N)N,4.889417023000728,,,0.063845112,0.110582977,,,,,0.13929035,,,,Active;Not Active,12.8998,4.889417023000728,"<5, <5, 4.889417023000728",0.203537606,3,4.889417023000728,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13814142,n21ncnc(c1c(cc2)-c3ncc(cc3)C(=O)N)N[C@@H]4CC[C@H](CC4)N(C)C,6.529823332359364,,,?,0E-16,,,,,0.13929035,,,,Active,0.295241,6.529823332359364,6.5298233323593635,0.203537606,1,6.5298233323593635,6.5298233323593635,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13814380,Clc1cc(cc(c1)-c2[nH]ncc2)O[C@@H]3CC[C@@H](CC3)N,5,,,?,0,,,,,0.13929035,,,,Active;Not Active,>10,<5,"<5, <5",0.203537606,2,<5,<5,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13814432,n1(ncc2c1cc(cc2)-c3c([nH]nc3C)C)-c4nc(cnc4)N[C@@H](CCN)C,8.035944490671485,,,0.3756329988260261,0.659682242,,,,,0.13929035,,,,Active,0.009205672,8.035944490671485,"8.262015055544117, 8.243485602532473, 7.602332813937866",0.203537606,3,7.602332813937866,8.262015055544117,28,,,,,,,,Active,4.739938284914688,5.324227312903022,,,,-10,1.304666673,UNMARKED,28
+AZ13814494,n1(ncc2c1cc(c(c2)C)NCC(C)C)-c3nc(cnc3)N[C@H](CN(C[C@@H](N)C)C)C,7.122840170834914,,,0.043541786,0.061577385,,,,,0.13929035,,,,Active,0.075363286,7.122840170834914,"7.153628863282102, 7.092051478387727",0.203537606,2,7.092051478387727,7.153628863282102,31,,,,,,,,Active,49.4004,4.306269534536081,,,,-10,1.304666673,UNMARKED,31
+AZ13814498,n1(ncc2c1cc(c(c2)C)NCC(C)C)-c3nc(cnc3)N[C@H](CN(C[C@@H](N)C)C)C,8.418173573062404,,,0.011688209,0.023216101,,,,,0.13929035,,,,Active,0.003817917,8.418173573062404,"8.42899266010556, 8.419751500059013, 8.40577655902264",0.203537606,3,8.405776559,8.42899266,31,,,,,,,,Active,7.585513343156151,5.120015023373472,,,,-10,1.304666673,UNMARKED,31
+AZ13814506,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@@H](C3CC3)C)C(=O)NC)cc4,5.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>3.163,<5.499900808084277,<5.499900808084277,0.203537606,1,<5.499900808084277,<5.499900808084277,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13814517,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@H](C)c3ccncc3)C(=O)NC)cc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13814520,[nH]1ncc(c1)-c4cc2c(ncc(c2NCc3cnccc3)C(=O)NC)cc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13814521,[nH]1ncc(c1)-c3cc2c(ncc(c2N[C@H](CC)C)C(=O)NC)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13814522,n1(nc(cc1)CNc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13814526,[nH]1ncc(c1)-c5cc2c(ncc(c2NCc3c4c(ccc3)CN(CC4)C)C(=O)NC)cc5,5.012443663020491,,,?,0E-15,,,,,0.13929035,,,,Active,9.71754,5.012443663020491,5.012443663020491,0.203537606,1,5.012443663020491,5.012443663020491,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13814537,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@H](C3CCC3)C)C(=O)NC)cc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13814545,n1(nccc1[C@H](Nc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4)CO)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13814547,n1(nc(c(n1)C)CNc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13814548,[nH]1ncc(c1)-c4cc2c(ncc(c2N[C@H](CO)c3nccnc3)C(=O)NC)cc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,29,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,29
+AZ13814551,[nH]1ncc(c1)-c3cc2c(ncc(c2N[C@@H](COC)C)C(=O)NC)cc3,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,25,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,25
+AZ13814552,[nH]1ncc(c1)-c4cc2c(ncc(c2NCc3n(ccn3)C)C(=O)NC)cc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13814837,FC(F)(F)CN1CCC(CC1)Nc3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,7.876338049126165,,,0.1545571967505043,0.218576884,,,,,0.13929035,,,,Active,0.013294192,7.876338049126165,"7.98562649102963, 7.7670496072227",0.203537606,2,7.767049607,7.985626491,33,,,,,,,,Active,6.818921947654189,5.166284280650408,,,,-10,1.304666673,UNMARKED,33
+AZ13814943,S(=O)(=O)(C)c1c5c(cc(c1)-c2sc(nc2C)Nc3nc(ccc3)N4CCCC4=O)CN(C5=O)[C@H](C6CC6)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,38,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,38
+AZ13814947,n-31ncc2c1cc(cc2)NCCCC[C@H](Nc4nc-3cnc4)CCN,7.625000769040443,,,0.3394112832254964,0.628501259,,,,,0.13929035,,,,Active,0.023713695,7.625000769040443,"8.01329319089568, 7.476917184265969, 7.384791931959681",0.203537606,3,7.384791931959681,8.013293191,25,,,,,,,,Active,3.161687987800188,5.500080990780354,,,,-10,1.304666673,UNMARKED,25
+AZ13815082,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,9.231556649590794,,,0.2713454370448020,0.479192868,,,,,0.13929035,,,,Active,0.000586737,9.231556649590794,"8.918425881180653, 9.397618749606629, 9.378625317985101",0.203537606,3,8.918425881180653,9.397618749606629,29,,,,,,,,Active,0.1913576986274657,6.718154060723678,,,,-10,1.304666673,UNMARKED,29
+AZ13815083,n1(nc(c(c1C)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)C)C,8.067619122815617,,,0.1635798311480223,0.231336816,,,,,0.13929035,,,,Active,0.008558169,8.067619122815617,"7.9519507149455, 8.183287530685734, <7",0.203537606,3,7.951950715,8.183287530685734,29,,,,,,,,Active,7.424464196425221,5.129334882742366,,,,-10,1.304666673,UNMARKED,29
+AZ13815084,s1nc(cc1-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)C,8.725297597811202,,,0.043283372,0.061211931,,,,,0.13929035,,,,Active,0.001882359,8.725297597811202,"8.694691632135857, 8.755903563486548",0.203537606,2,8.694691632135857,8.755903563486548,27,,,,,,,,Active,0.7847682284037752,6.105258587825140,,,,-10,1.304666673,UNMARKED,27
+AZ13815123,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4C[C@H](OCC4)CN(C)C(=O)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,31,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,31
+AZ13815126,N(C1CCC(CC1)N)c2ncnc3c2cc(cc3)-c4cncnc4,4.883392256011752,,,?,0E-15,,,,,0.13929035,,,,Active,13.08,4.883392256011752,4.883392256011752,0.203537606,1,4.883392256011752,4.883392256011752,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13815188,n21ncnc(c1c(cc2)[C@H](CC(=O)N)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)OC,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13815206,n1(nc(c(c1)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)C)C,8.763294031237267,,,0.1215596705768776,0.171911335,,,,,0.13929035,,,,Active,0.00172467,8.763294031237267,"8.84924969862098, 8.677338363853554",0.203537606,2,8.677338363853554,8.849249699,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
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+AZ13815268,s1cc(c(c1)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)C,8.190476260367825,,,0.1089128496402396,0.240801704,,,,,0.13929035,,,,Active,0.006449466,8.190476260367825,"8.07162207300338, 8.312423777275852, 8.246304360834523, 8.131554830357544",0.203537606,4,8.071622073,8.312423777275852,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
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+AZ13817274,N([C@@H]1CC[C@H](CC1)Nc2c3c(ncc2C#N)ccc(c3)-c4cncnc4)(C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13818106,[nH]1nc(cc1-c2cc(c(cc2)OC(C)C)O[C@@H]3CC[C@@H](CC3)N)N,4.666666666666667,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.666666666666667,"<5, <5, <4",0.203537606,3,<4,<5,24,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,24
+AZ13818128,n21ncnc(c1c(cc2)[C@@H](CCC(=O)N)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)OC,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13818142,n1(ncc2c1cc(c(c2)C)OCC(C)C)-c3nc(cnc3)N[C@@H](CCN)C,8.207209534979382,,,0.381930889,0.540131843,,,,,0.13929035,,,,Active,0.006205696,8.207209534979382,"8.477275456633198, 7.937143613325565",0.203537606,2,7.937143613325565,8.477275456633198,27,,,,,,,,Active,1.502722406,5.823121238006560,,,,-10,1.304666673,UNMARKED,27
+AZ13818697,n1(ncc2c1cc(cc2)-c3cocc3)-c4nc(cnc4)N[C@@H](CCN)C,8.723437011410856,,,0.079576649,0.112538376,,,,,0.13929035,,,,Active,0.00189044,8.723437011410856,"8.779706199213665, 8.667167823608047",0.203537606,2,8.667167823608047,8.779706199213665,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13818698,s1c(c(cc1)C)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,8.684981055200326,,,0.3066226099409798,0.433629854,,,,,0.13929035,,,,Active,0.00206547,8.684981055200326,"8.901795981954711, 8.468166128445942",0.203537606,2,8.468166128445942,8.901795981954711,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
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+AZ13818700,s1c(nc(c1)C)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,8.370129549861006,,,0.1115712977483519,0.157785642,,,,,0.13929035,,,,Active,0.004264523,8.370129549861006,"8.291236728637363, 8.449022371084649",0.203537606,2,8.291236728637363,8.449022371084649,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
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+AZ13818759,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@@H](CCN)C)CCC(C)C,8.496390771710048,,,0.254621824,0.475220418,,,,,0.13929035,,,,Active,0.003188667,8.496390771710048,"8.681168976785713, 8.205948558518983, 8.602054779825448",0.203537606,3,8.205948558518983,8.681168976785713,27,,,,,,,,Active,1.783929840002123,5.748622229948180,,,,-10,1.304666673,UNMARKED,27
+AZ13818798,[nH]1ncc(c1)CNc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,26
+AZ13818800,n1(ncnc1CNc2c3c(ncc2C(=O)NC)ccc(c3)-c4c[nH]nc4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13819537,FC(F)(F)[C@@H](Nc1nc(cnc1)-n2ncc3c2cc(cc3)NCC(C)C)CN(CCCN)C,8.710493544490637,,,?,0E-15,,,,,0.13929035,,,,Active,0.00194763,8.710493544490637,"9.861460478516806, 8.710493544490637",0.203537606,2,8.710493544490637,8.710493544490637,33,,,,,,,,Active,2.113149549653313,5.675069766416256,,,,-10,1.304666673,UNMARKED,33
+AZ13819540,n-31ncc2c1cc(cc2)NCCC[C@H](Nc4nc-3cnc4)CCN,7.363572914,,,0.3281597455653495,0.637824882,,,,,0.13929035,,,,Active,>0.04329393751720861,<7.36357291397361,"7.63782488225013, 7.4528938596707, <7",0.203537606,3,<7,7.637824882,24,,,,,,,,Active,11.27034491575125,4.948062792674806,,,,-10,1.304666673,UNMARKED,24
+AZ13819691,Clc1cc(cc(c1)-c2[nH]nc(c2)NC)O[C@@H]3CC[C@@H](CC3)N,4.717862972844222,,,0.1628918885767492,0.282137027,,,,,0.13929035,,,,Not Active;Active,19.1486,4.717862972844222,"<5, <5, 4.717862972844222",0.203537606,3,4.717862972844222,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13819738,N1(CCN(CC1)C(=O)OC)[C@@H]2CC[C@H](CC2)Nc3c4c(ncc3C#N)ccc(c4)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,30,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,30
+AZ13819791,s2c1nc(nc(c1nc2C)N[C@@H]3CC[C@H](CC3)N4CCOCC4)Nc5cn(nc5)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,30,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,30
+AZ13819849,Clc1cc(cc(c1)-c2[nH]c(nc2)N)O[C@@H]3CC[C@@H](CC3)N,4.610986389,,,0.2245971132464198,0.389013611,,,,,0.13929035,,,,Not Active;Active,24.4914,4.610986389,"<5, <5, 4.6109863886239",0.203537606,3,4.610986389,<5,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13820044,[nH]1ncc(c1)-c5cc2c(ncnc2N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)OC)cc5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,32,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,32
+AZ13820121,[nH]1nc(cc1-c3cc2[nH]ccc2c(c3)O[C@@H]4CC[C@@H](CC4)N)N,6.500271688849828,,,0.3533612775651879,0.4997283111501725,,,,,0.13929035,,,,Active,0.31603,6.500271688849828,"<7, 6.5002716888498275",0.203537606,2,6.5002716888498275,<7,23,,,,,,,,Active,67.93400331527651,4.167912791908538,,,,-10,1.304666673,UNMARKED,23
+AZ13820186,Clc1cc(cc(c1)-c2n(nc(c2)N)C)O[C@@H]3CC[C@@H](CC3)N,4.380278649446173,,,0.3577962885648104,0.619721351,,,,,0.13929035,,,,Not Active;Active,41.6602,4.380278649446173,"<5, <5, 4.380278649446173",0.203537606,3,4.380278649446173,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13820189,[nH]1nc(cc1-c4cc2c(ccc(c2N3CCC(CC3)N)OC(C)C)cc4)N,7.886101098858750,,,0.2090678659390241,0.646754204,,,,,0.13929035,,,,Active,0.012998669,7.886101098858750,"7.8366895110363135, 7.780357851079074, 8.072991186131457, 7.829544655912248, 8.231630548943132, 7.584876345337027, 7.866617593571997",0.203537606,7,7.584876345337027,8.231630548943132,27,,,,,,,,Active,2.172750210142416,5.662990199400770,,,,-10,1.304666673,UNMARKED,27
+AZ13820231,n1(ncc2c1cc(cc2)C3=CCCC3)-c4nc(cnc4)N[C@@H](CCN)C,8.694270675106155,,,0.3055436474643009,0.57921472,,,,,0.13929035,,,,Active,0.002021759,8.694270675106155,"8.348436104954237, 8.927650825410844, 8.806725094953384",0.203537606,3,8.348436104954237,8.927650825410844,26,,,,,,,,Active,1.06816,5.971363689336866,,,,-10,1.304666673,UNMARKED,26
+AZ13820232,n1(ncc2c1cc(cc2)C3CCCC3)-c4nc(cnc4)N[C@@H](CCN)C,8.322760124719340,,,0.6653492731304719,1.229903970434233,,,,,0.13929035,,,,Active,0.004755978,8.322760124719340,"7.561152407561993, 8.616071588599802, 8.791056377996226",0.203537606,3,7.561152407561993,8.791056377996226,26,,,,,,,,Active,0.899884,6.045813469901534,,,,-10,1.304666673,UNMARKED,26
+AZ13820356,P(=O)(CN1CCC(CC1)Nc3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)(C)C,7.521372885220240,,,0.2205624661418048,0.4347392940502515,,,,,0.13929035,,,,Active,0.030104202,7.521372885220240,"7.564550626750293, 7.282414367430088, 7.7171536614803395",0.203537606,3,7.282414367430088,7.7171536614803395,33,,,,,,,,Active,12.2021,4.913565420150857,,,,-10,1.304666673,UNMARKED,33
+AZ13820357,n1(ncc2c1cc(cc2)NC3CCN(CC3)C4COC4)-c5nc(cnc5)N[C@@H](CCN)C,7.661097419329832,,,0.2087171398004408,0.3844097184382265,,,,,0.13929035,,,,Active,0.021822403,7.661097419329832,"7.567146108967939, 7.515868215291666, 7.9002779337298925",0.203537606,3,7.515868215291666,7.9002779337298925,32,,,,,,,,Active,11.6188,4.934838723949986,,,,-10,1.304666673,UNMARKED,32
+AZ13820385,Fc1cc(c(cc1)-c2nc(ncn2)Nc3cc(ccc3)C[S@@](=N)(=O)C)OC,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13820386,Fc1cc(c(cc1)-c2nc(ncn2)Nc3cc(ccc3)C[S@@](=N)(=O)C)OC,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,27,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,27
+AZ13820721,Clc1c(c(cc(c1)-c2[nH]nc(c2)N)O[C@@H]3CC[C@@H](CC3)N)-c4ccccc4,5.811861168861172,,,0.085811182,0.121355337,,,,,0.13929035,,,,Active,1.542193367901704,5.811861168861172,"5.751183500233881, 5.872538837488463",0.203537606,2,5.751183500233881,5.872538837488463,27,,,,,,,,Active,35.76554538798479,4.446535148022421,,,,-10,1.304666673,UNMARKED,27
+AZ13821363,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)NCCC(=N)N,7.731799417435445,,,0.063170516,0.089336601,,,,,0.13929035,,,,Active,0.018543879,7.731799417435445,"7.776467717923664, 7.687131116947226",0.203537606,2,7.687131116947226,7.776467717923664,26,,,,,,,,Active,1.19242,5.923570748324751,,,,-10,1.304666673,UNMARKED,26
+AZ13821366,FC1(CNC1)CNc3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,8.084400590162830,,,0.3791168386135101,0.679010666,,,,,0.13929035,,,,Active,0.008233783,8.084400590162830,"7.842304541283617, 7.889582021468392, 8.52131520773648",0.203537606,3,7.842304541283617,8.521315208,28,,,,,,,,Active,1.11497,5.952736817826346,,,,-10,1.304666673,UNMARKED,28
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+AZ13821611,n1(ncc2c1cc(c(c2)C)N)-c3nc(cnc3)N[C@@H](CCN)C,8.020218879198788,,,0.020935902,0.029607836,,,,,0.13929035,,,,Active,0.009545114,8.020218879198788,"8.03502279736558, 8.005414961031997",0.203537606,2,8.005414961031997,8.035022797,23,,,,,,,,Active,17.1917,4.764681176,,,,-10,1.304666673,UNMARKED,23
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+AZ13821983,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C5CCN(CC5)C(=O)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,36,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,36
+AZ13821987,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)[C@H]5CN(CCC5)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13821996,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C5CCN(CC5)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13822019,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)[C@H]5OCCN(C5)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13822039,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)[C@H]5N(CCC5)C(=O)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
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+AZ13822924,n1(ncc2c1cc(cc2)N3CCCC3=O)-c4nc(cnc4)N[C@@H](CCN)C,8.497229849035466,,,0.2018197634260492,0.399104115,,,,,0.13929035,,,,Active,0.003182513,8.497229849035466,"8.679363591046306, 8.532066480464223, 8.280259475595868",0.203537606,3,8.280259475595868,8.679363591046306,27,,,,,,,,Active,0.3978472039627777,6.400283689777852,,,,-10,1.304666673,UNMARKED,27
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+AZ13823072,n21ncnc(c1c(cc2)-c3nc4n(c3)cccc4)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13823087,FC1([C@@H](CNC1)Nc3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)F,8.235772591087138,,,0.043869627,0.062041022,,,,,0.13929035,,,,Active,0.005810686,8.235772591087138,"8.266793101850945, 8.204752080323331",0.203537606,2,8.204752080323331,8.266793101850945,29,,,,,,,,Active,1.62768,5.788430972846326,,,,-10,1.304666673,UNMARKED,29
+AZ13823561,FCC(N1CCC(CC1)Nc3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C)CF,8.124922277747612,,,0.008918545,0.012612728,,,,,0.13929035,,,,Active,0.007500284,8.124922277747612,"8.118615913919003, 8.131228641576222",0.203537606,2,8.118615913919003,8.131228641576222,33,,,,,,,,Active,3.98334,5.399752622583425,,,,-10,1.304666673,UNMARKED,33
+AZ13823927,[nH]2c1nccc(c1c(c2)C3CCOCC3)N[C@@H]4CC[C@H](CC4)N5CCOCC5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13823985,n31c(ncc1-c2nc(cnc2)N[C@@H](CCN)C)ccc(c3)C,5.733862418486963,,,0.7310048735176536,1.266137581513037,,,,,0.13929035,,,,Not Active;Active,1.8456,5.733862418486963,"<7, <7, 5.733862418486963",0.203537606,3,5.733862418486963,<7,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
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+AZ13824657,n1(ncc2c1cc(cc2)N3C[C@H](CC3)OC)-c4nc(cnc4)N[C@@H](CCN)C,9.138238160325067,,,0.077568232,0.144499552,,,,,0.13929035,,,,Active,0.000727381,9.138238160325067,"9.049691140113978, 9.170832649230693, 9.19419069163053",0.203537606,3,9.049691140113978,9.194190692,28,,,,,,,,Active,0.858881,6.066067004531327,,,,-10,1.304666673,UNMARKED,28
+AZ13824690,[nH]1nc(cc1Oc2c(cccc2)N3C[C@@H](CCC3)N)N,6,,,?,2,,,,,0.13929035,,,,Not Active,>10,<6,"<7, <5",0.203537606,2,<5,<7,20,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,20
+AZ13824711,n21ncnc(c1c(cc2)-c4nc3[nH]ccc3nc4)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13824712,n21ncnc(c1c(cc2)-c4nc3[nH]ncc3cc4)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,5.196596150148752,,,?,0E-15,,,,,0.13929035,,,,Active,6.35922,5.196596150148752,5.196596150148752,0.203537606,1,5.196596150148752,5.196596150148752,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13824771,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)N5CCC(CC5)N,8.124991338625654,,,0.1130477574052266,0.159873672,,,,,0.13929035,,,,Active,0.007499092,8.124991338625654,"8.204928174484822, 8.045054502766487",0.203537606,2,8.045054502766487,8.204928174484822,30,,,,,,,,Active,1.530730447858146,5.815101279134788,,,,-10,1.304666673,UNMARKED,30
+AZ13824777,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN([C@H]4[C@@H](C4)N)C)C,8.591933219926094,,,0.1135921092490388,0.160643501,,,,,0.13929035,,,,Active,0.002558979,8.591933219926094,"8.511611469186816, 8.672254970665373",0.203537606,2,8.511611469186816,8.672254970665373,30,,,,,,,,Active,6.12132,5.213154916595958,,,,-10,1.304666673,UNMARKED,30
+AZ13824778,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN([C@H]4[C@@H](C4)N)C)C,7.118082987875840,,,0.059801811,0.084572532,,,,,0.13929035,,,,Active,0.07619334,7.118082987875840,"7.0757967221233615, 7.160369253628318",0.203537606,2,7.0757967221233615,7.160369253628318,30,,,,,,,,Active,14.2716,4.845527335069073,,,,-10,1.304666673,UNMARKED,30
+AZ13824779,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)N[C@@H](CN([C@H]4[C@@H](C4)N)C)C,7.430193088673142,,,0.2121060636099778,0.299963272,,,,,0.13929035,,,,Active,0.037137008,7.430193088673142,"7.580174724582542, 7.280211452763741",0.203537606,2,7.280211452763741,7.580174724582542,30,,,,,,,,Active,21.4811,4.667943483135504,,,,-10,1.304666673,UNMARKED,30
+AZ13824780,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@@H](C4CC4)CCN)-c5nn(cc5)C,9.461951268514026,,,0.035431232,0.050107329,,,,,0.13929035,,,,Active,0.000345182,9.461951268514026,"9.487004932943016, 9.436897604085035",0.203537606,2,9.436897604085035,9.487004932943016,30,,,,,,,,Active,0.3165828649816664,6.499512594986282,,,,-10,1.304666673,UNMARKED,30
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+AZ13824792,n21ncnc(c1c(cc2)-c4nc3c([nH]cc3)cc4)N[C@@H]5CC[C@H](CC5)N6CCN(CC6)C(=O)C,5.726686148424418,,,?,0E-15,,,,,0.13929035,,,,Active,1.87635,5.726686148424418,5.726686148424418,0.203537606,1,5.726686148424418,5.726686148424418,34,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,34
+AZ13824908,Fc4c(cc1c(ncc2c1N(C(=O)N2C)C3(CCOCC3)C)c4)-c5c[nH]nc5,5.177069267824422,,,0.1800482801869308,0.2546267197223085,,,,,0.13929035,,,,Active,6.651670568812018,5.177069267824422,"5.0497559079632675, 5.304382627685576",0.203537606,2,5.0497559079632675,5.304382627685576,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13824925,Fc1c(cccc1)-c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,8.844585949087185,,,0.1965153967639515,0.277914739,,,,,0.13929035,,,,Active,0.001430257,8.844585949087185,"8.98354331874654, 8.70562857942783",0.203537606,2,8.705628579,8.983543319,28,,,,,,,,Active,0.4381459763982775,6.358381172184963,,,,-10,1.304666673,UNMARKED,28
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+AZ13825404,[nH]1ncc(c1)-c5cc2c(ncc3c2N(C(=O)N3C)[C@@H]4CC[C@H](CC4)OC)cc5,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,<5,0.203537606,1,<5,<5,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
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+AZ13827385,n21ncnc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C[C@@H]5COCC5,4.499900808084277,,,?,0E-15,,,,,0.13929035,,,,Not Active,>31.63,<4.499900808084277,<4.499900808084277,0.203537606,1,<4.499900808084277,<4.499900808084277,33,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,33
+AZ13827400,n1(ncc(c1)Nc2nc5c(c(n2)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C)cc(cc5)C)C,5,,,?,0,,,,,0.13929035,,,,Not Active,>10,<5,<5,0.203537606,1,<5,<5,34,,,,,,,,Active,48.8888,4.310790622580186,,,,-10,1.304666673,UNMARKED,34
+AZ13827997,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@@H](CCN)C)C4=CCCC4,9.043365278780630,,,0.1923900292947154,0.382087035,,,,,0.13929035,,,,Active,0.000904971,9.043365278780630,"9.247527457449738, 9.017127956314777, 8.865440422577375",0.203537606,3,8.865440422577375,9.247527457449738,27,,,,,,,,Active,0.1568371156391241,6.804551153323698,,,,-10,1.304666673,UNMARKED,27
+AZ13828050,n21nc(nc(c1c(cc2)C(C)C)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C)Nc5cn(nc5)C,6.216397960042268,,,?,0E-15,,,,,0.13929035,,,,Active,0.607578,6.216397960042268,6.216397960042268,0.203537606,1,6.216397960042268,6.216397960042268,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13828191,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)O[C@@H]5CNCCC65CC6,8.126779532424166,,,0.2581991539056703,0.365148745,,,,,0.13929035,,,,Active,0.007468278,8.126779532424166,"8.309353905047494, 7.944205159800837",0.203537606,2,7.944205159800837,8.309353905047494,32,,,,,,,,Active,0.385896796,6.413528826749796,,,,-10,1.304666673,UNMARKED,32
+AZ13828195,[nH]1nc(cc1-c3cc2[nH]cc(c2cc3)C4CC(CCC4)N)N,4.311650489557642,,,0.4867366066602316,0.68834951,,,,,0.13929035,,,,Active,48.7921,4.311650489557642,"<5, 4.311650489557642",0.203537606,2,4.311650489557642,<5,22,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,22
+AZ13828204,[nH]1nc(cc1-c4cc2c(ccc(c2N3CCC(CC3)N)OC)cc4)N,6.439792630928396,,,0.095074554,0.189822872,,,,,0.13929035,,,,Active,0.3632514604667748,6.439792630928396,"6.348095231931281, 6.433364557068536, 6.537918103785371",0.203537606,3,6.348095231931281,6.537918103785371,25,,,,,,,,Active,8.377191184925889,5.076901572941168,,,,-10,1.304666673,UNMARKED,25
+AZ13828208,Clc1cc(cc(c1)C2=CC(=O)NN2)O[C@@H]3CC[C@@H](CC3)N,4.5,,,?,1,,,,,0.13929035,,,,Not Active,>100,<4.5,"<5, <4",0.203537606,2,<4,<5,21,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,21
+AZ13828211,Fc1c(c(ccc1)F)-c3cc2n(ncc2cc3)-c4nc(cnc4)O[C@H]5CNCCC65CC6,6.259433634679932,,,0.5236594988364942,0.740566365,,,,,0.13929035,,,,Not Active;Active,0.550258,6.259433634679932,"<7, 6.259433634679932",0.203537606,2,6.259433634679932,<7,32,,,,,,,,Active,5.648325869759995,5.248080255413045,,,,-10,1.304666673,UNMARKED,32
+AZ13828249,n1(ncc(c1)Nc2nc5c(c(n2)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)C)cc(cc5)C#N)C,5,,,?,0,,,,,0.13929035,,,,Active,>10,<5,<5,0.203537606,1,<5,<5,35,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,35
+AZ13828307,[nH]2c1ncnc(c1c(c2)C3CC3)N[C@@H]4CC[C@H](CC4)N5CCN(CC5)C(=O)C,4,,,?,0,,,,,0.13929035,,,,Active,>100,<4,<4,0.203537606,1,<4,<4,28,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,28
+AZ13828743,[nH]1nc(cc1-c4cc2c(cc(cc2N3CCC(CC3)N)C)cc4)N,6.119157509814361,,,0.6121307106151417,1.2215420294271615,,,,,0.13929035,,,,Not Active;Active,0.7600505719950482,6.119157509814361,"<7, 5.7784579705728385, 6.459857049055884",0.203537606,3,5.7784579705728385,<7,24,,,,,,,,Active,33.6529,4.472977504999292,,,,-10,1.304666673,UNMARKED,24
+AZ13829155,[nH]1nc(cc1-c3cc2n(ccc2cc3)C4CC(CCC4)N)N,5.835343838938949,,,0.1164294880504135,0.164656161,,,,,0.13929035,,,,Active,1.46102,5.835343838938949,"5.835343838938949, <6",0.203537606,2,5.835343838938949,<6,22,,,,,,,,Active,26.38776447712083,4.578597400851372,,,,-10,1.304666673,UNMARKED,22
+AZ13829491,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)C4C(C(CCC4)N)C,7.684575490115000,,,0.1747008547490446,0.247064318,,,,,0.13929035,,,,Active,0.020674,7.684575490115000,"7.561043331042865, 7.808107649187136",0.203537606,2,7.561043331042865,7.808107649187136,28,,,,,,,,Active,6.086698223684168,5.215618229877948,,,,-10,1.304666673,UNMARKED,28
+AZ13829497,n1(ncc2c1cc(cc2)NCC(C)C)-c3nc(cnc3)C4C(C(CCC4)N)C,8.235754461400024,,,0.1844298837853870,0.260823243,,,,,0.13929035,,,,Active,0.005810929,8.235754461400024,"8.10534283992193, 8.366166082878118",0.203537606,2,8.10534284,8.366166082878118,28,,,,,,,,Active,4.881096928,5.311482568101493,,,,-10,1.304666673,UNMARKED,28
+AZ13829648,Clc3c1c(n(cc1)C2CC(CCC2)N)cc(c3)-c4[nH]nc(c4)N,7.134505998534565,,,0.072255312,0.138090881,,,,,0.13929035,,,,Active,0.073365858,7.134505998534565,"7.109914473283675, 7.215847201500968, 7.077756320819053",0.203537606,3,7.077756320819053,7.215847201500968,23,,,,,,,,Active,6.671425851,5.175781336529024,,,,-10,1.304666673,UNMARKED,23
+AZ13829649,[nH]1nc(cc1-c4cc2c(ccc(c2N3C[C@@H](CCC3)N)OC(C)C)cc4)N,7.668936229131323,,,1.115882383716550,1.939456079598267,,,,,0.13929035,,,,Active,0.021432053,7.668936229131323,"8.30645331189984, 6.380449647947931, 8.319905727546198",0.203537606,3,6.380449647947931,8.319905727546198,27,,,,,,,,Active,0.997529885,6.001074084226714,,,,-10,1.304666673,UNMARKED,27
+AZ13829939,[nH]1nc(cc1-c2cc3c(cc2)cccc3N4CCC(CC4)N)N,6.185389500913628,,,0.1757129574345433,0.2484956474886175,,,,,0.13929035,,,,Active,0.6525450492310857,6.185389500913628,"6.3096373246579365, 6.061141677169319",0.203537606,2,6.061141677169319,6.3096373246579365,23,,,,,,,,Active,13.72494601115064,4.862489355227996,,,,-10,1.304666673,UNMARKED,23
+AZ13830584,[nH]1nc(cc1-c2cc3c(cc2)CC(=O)N3C4CCC(CC4)N)N,5.002388662144271,,,0.5759711744576279,0.997611338,,,,,0.13929035,,,,Not Active;Active,9.94515,5.002388662144271,"<6, <6, 5.002388662144271",0.203537606,3,5.002388662144271,<6,23,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,23
+AZ13830663,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@H](C4CC4)CCN)N5CCCC5,8.717686603221126,,,0.1048320093125141,0.148254849,,,,,0.13929035,,,,Active,0.001915638,8.717686603221126,"8.643559178550836, 8.791814027891416",0.203537606,2,8.643559178550836,8.791814027891416,29,,,,,,,,Active,0.4263338579986347,6.370250175778683,,,,-10,1.304666673,UNMARKED,29
+AZ13830666,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@H](C4CC4)CCN)N5CCCC5,8.533879809145414,,,0.1504353446586735,0.212747705,,,,,0.13929035,,,,Active,0.002924962,8.533879809145414,"8.427505956807131, 8.640253661483698",0.203537606,2,8.427505956807131,8.640253661483698,29,,,,,,,,Active,3.770664999,5.423582050314636,,,,-10,1.304666673,UNMARKED,29
+AZ13830671,n1(ncc2c1cc(cc2)C)-c3nc(cnc3)N[C@@H](CCN)C,7.668529963712956,,,0.031482649,0.044523189,,,,,0.13929035,,,,Active,0.021452111,7.668529963712956,"7.646268369042845, 7.690791558383067",0.203537606,2,7.646268369042845,7.690791558383067,22,,,,,,,,Active,7.90569,5.102060219328863,,,,-10,1.304666673,UNMARKED,22
+AZ13830674,Fc1c(nc(cc1)C(=O)Nc2cnccc2[C@@H]3C[C@@H](C[C@@H](C3)C)N)-c4c(cccc4F)F,7.689886162303249,,,0.1333517471975952,0.1885878494529875,,,,,0.13929035,,,,Active,0.020422732,7.689886162303249,"7.784180087029743, 7.5955922375767555",0.203537606,2,7.5955922375767555,7.784180087029743,32,,,,,,,,Active,3.254332953,5.487538016184704,,,,-10,1.304666673,UNMARKED,32
+AZ13830677,Fc1c(nc(cc1)C(=O)Nc2cnccc2[C@@H]3C[C@@H](C[C@@H](C3)C)N)-c4c(cccc4F)F,8.761581190321836,,,0.7375619383404659,1.394817272849650,,,,,0.13929035,,,,Active,0.001731485,8.761581190321836,"9.03875455779813, 9.320403143008514, 7.925585870158864",0.203537606,3,7.925585870158864,9.320403143008514,32,,,,,,,,Active,0.064169406,7.192671980628048,,,,-10,1.304666673,UNMARKED,32
+AZ13831447,Fc1c(c(ccc1)F)-c5cc2c([nH]nc2-c3nc(cnc3)N4CCC(CC4)N)cc5,7.748231402835603,,,0.4534345507412973,0.641253291,,,,,0.13929035,,,,Active,0.017855359,7.748231402835603,"8.06885804848905, 7.427604757182156",0.203537606,2,7.427604757182156,8.068858048,30,,,,,,,,Active,5.449586886636454,5.263636418760850,,,,-10,1.304666673,UNMARKED,30
+AZ13831531,n1(ncc2c1cc(cc2)N3CCCC3)-c4nc(cnc4C)N[C@@H](CCN)C,7.131048747899013,,,0.2031550019076541,0.402067885,,,,,0.13929035,,,,Active,0.073952226,7.131048747899013,"6.913110084124516, 7.164858190721423, 7.315177968851101",0.203537606,3,6.913110084124516,7.315177968851101,27,,,,,,,,Active,29.0261,4.537211312851134,,,,-10,1.304666673,UNMARKED,27
+AZ13832010,n1(ncc2c1cc(cc2)N3C[C@H]([C@@H](C3)C)C)-c4nc(cnc4)N[C@H](CCN)C,8.598884040220340,,,0.082028257,0.154167254,,,,,0.13929035,,,,Active,0.002518349,8.598884040220340,"8.566495782769163, 8.537994542048416, 8.69216179584344",0.203537606,3,8.537994542048416,8.692161796,28,,,,,,,,Active,0.302344736,6.519497588283944,,,,-10,1.304666673,UNMARKED,28
+AZ13832041,n21nc(nc(c1c(cc2)C3CCOCC3)N[C@@H]4CC[C@H](CC4)N5CCN(CC5)C(=O)C)Nc6cn(nc6)C,4,,,?,0,,,,,0.13929035,,,,Not Active,>100,<4,<4,0.203537606,1,<4,<4,38,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,38
+AZ13832043,Fc1c(c(ccc1)F)-c6cc2c([nH]nc2-c3nc(cnc3)O[C@H]4CNCCC54CC5)cc6,6.603507918932917,,,0.039023397,0.055187417,,,,,0.13929035,,,,Active,0.2491678937523854,6.603507918932917,"6.575914210213218, 6.631101627652616",0.203537606,2,6.575914210213218,6.631101627652616,32,,,,,,,,Active,12.75321327924849,4.894380377298536,,,,-10,1.304666673,UNMARKED,32
+AZ13832202,n1(ncc2c1cc(cc2)N3CCCC3)-c4nc(cnc4C#N)N[C@@H](CCN)C,8.620993781104872,,,0.1709608024546152,0.497724715,,,,,0.13929035,,,,Active,0.00239335,8.620993781104872,"8.66089653116949, 8.24140524320466, 8.696013856815725, 8.739129958619348, 8.713206824345026, 8.64029918879237, 8.656004864787484",0.203537606,7,8.241405243,8.739129958619348,28,,,,,,,,Active,0.1873354618009587,6.727380004756507,,,,-10,1.304666673,UNMARKED,28
+AZ13832255,[nH]1nc(cc1-c2nc3c(cc2)ccc(c3N4CCC(CC4)N)OC(C)C)N,6.177937667650040,,,0.013214578,0.018688236,,,,,0.13929035,,,,Active,0.6638383413211382,6.177937667650040,"6.168593549663516, 6.187281785636563",0.203537606,2,6.168593549663516,6.187281785636563,27,,,,,,,,Active,8.208757963297492,5.085722549396053,,,,-10,1.304666673,UNMARKED,27
+AZ13832320,[nH]1nc(cc1-c4cc2c(ccc(c2N3C[C@H](CCC3)CN)OC(C)C)cc4)N,8.319058407492341,,,0.1163543894344204,0.232380605,,,,,0.13929035,,,,Active,0.004796689,8.319058407492341,"8.43881510621091, 8.206434501214211, 8.311925615051901",0.203537606,3,8.206434501214211,8.438815106,28,,,,,,,,Active,0.619259,6.208127672877881,,,,-10,1.304666673,UNMARKED,28
+AZ13832330,Fc2c(cc1n(ncc1c2)-c3nc(cnc3)N[C@@H](CCN)C)-c4c(cccc4)F,9.072565321577912,,,0.049922236,0.113642598,,,,,0.13929035,,,,Active,0.000846125,9.072565321577912,"9.000910801337465, 9.079053755902375, 9.11455339973311, 9.095743329338697",0.203537606,4,9.000910801337465,9.1145534,29,,,,,,,,Active,0.5511473955821619,6.258732240481088,,,,-10,1.304666673,UNMARKED,29
+AZ13832331,Fc1c(c(ccc1)F)-c4c(cc2c(n(nc2)-c3nc(cnc3)N[C@@H](CCN)C)c4)F,9.353468802352442,,,0.029474685,0.056900752,,,,,0.13929035,,,,Active,0.00044313,9.353468802352442,"9.344574372446347, 9.329465641100699, 9.38636639351028",0.203537606,3,9.329465641100699,9.386366394,30,,,,,,,,Active,0.1502160551965069,6.823283647154668,,,,-10,1.304666673,UNMARKED,30
+AZ13832370,Fc3cc1c(n(nc1)-c2nc(cnc2)N[C@@H](CCN)C)cc3,7.921718967506925,,,0.2141565079610991,0.302863038,,,,,0.13929035,,,,Active,0.011975152,7.921718967506925,"7.770287448492401, 8.073150486521449",0.203537606,2,7.770287448492401,8.073150486521449,22,,,,,,,,Active,9.75413,5.010811460564586,,,,-10,1.304666673,UNMARKED,22
+AZ13833165,n1(ncc2c1cc(cc2)N3CCCC3)-c4nc(cnc4OC)N[C@@H](CCN)C,6,,,?,0,,,,,0.13929035,,,,Not Active,>1.000000000000001,<6,"<6, <6, <6",0.203537606,3,<6,<6,28,,,,,,,,Not Active,>100,<4,,,,-10,1.304666673,UNMARKED,28
+AZ13833181,[nH]2c1ncnc(c1c(c2)C3CCOCC3)N[C@@H]4CC[C@@H](CC4)N5CCOCC5,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,28,,,,,,,,Active,?,?,,,,-10,1.304666673,UNMARKED,28
+AZ13833254,n1(ncc2c1cc(cc2)N3C[C@H](CC3)C)-c4nc(cnc4)N[C@@H](CCN)C,9.236185048820983,,,0.1730142357653087,0.330472826,,,,,0.13929035,,,,Active,0.000580517,9.236185048820983,"9.431034823833361, 9.176958324368442, 9.100561998261146",0.203537606,3,9.100561998261146,9.431034823833361,27,,,,,,,,Active,0.1979584780705287,6.703425893758194,,,,-10,1.304666673,UNMARKED,27
+AZ13833291,Fc1c(c(ccc1)F)-c6cc2c([nH]nc2-c3nc(cnc3)O[C@@H]4CNCCC54CC5)cc6,8.064270801135020,,,0.1114218415503938,0.157574279,,,,,0.13929035,,,,Active,0.008624406,8.064270801135020,"7.985483661402443, 8.143057940867596",0.203537606,2,7.985483661402443,8.143057940867596,32,,,,,,,,Active,0.6193045848691902,6.208095704786136,,,,-10,1.304666673,UNMARKED,32
+AZ13833357,[nH]1nc(cc1-c4cc2c(ccc(c2N3C[C@@H](CCC3)CNC)OC(C)C)cc4)N,7.860057134960500,,,0.006501275,0.009194192,,,,,0.13929035,,,,Active,0.013802027,7.860057134960500,"7.855460039183651, 7.864654230737348",0.203537606,2,7.855460039183651,7.864654230737348,29,,,,,,,,Active,2.068872020501729,5.684266373765857,,,,-10,1.304666673,UNMARKED,29
+AZ13833372,[nH]1nc(cc1-c4cc2c(ccc(c2NC3CC(CCC3)N)OC(C)C)cc4)N,6.445988245326956,,,0.6307226252003603,0.891976491,,,,,0.13929035,,,,Active;Not Active,>0.3581061295202862,<6.445988245326956,"6.891976490653912, <6",0.203537606,2,<6,6.891976490653912,28,,,,,,,,Active,64.55667068196748,4.190058875152986,,,,-10,1.304666673,UNMARKED,28
+AZ13833379,F[C@H]1CN(CC1)c3cc2n(ncc2cc3)-c4nc(cnc4)N[C@@H](CCN)C,9.405906302926012,,,0.083677433,0.167153133,,,,,0.13929035,,,,Active,0.00039273,9.405906302926012,"9.324701112786771, 9.401163550155141, 9.491854245836123",0.203537606,3,9.324701112786771,9.491854245836123,27,,,,,,,,Active,0.1587024864077435,6.799416269056722,,,,-10,1.304666673,UNMARKED,27
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+AZ13836776,Fc2c(cc1n(ncc1c2)-c3nc(cnc3C#N)N[C@@H](CCN)C)N4CCCC4,9.161041124599651,,,0.1156523048247428,0.316083052,,,,,0.13929035,,,,Active,0.000690174,9.161041124599651,"9.200805618681109, 9.29667594352603, 8.980592891981116, 9.141776907292972, 9.185354261517029",0.203537606,5,8.980592891981116,9.296675944,29,,,,,,,,Active,0.2303794696535448,6.637556225828040,,,,-10,1.304666673,UNMARKED,29
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+AZ13837450,F[C@@H]1CN(C[C@H](C1)N)c2c3c(ccc2OC(C)C)ccc(c3)-c4[nH]nc(c4)N,6.293469115420233,,,0.4995927796040832,0.706530885,,,,,0.13929035,,,,Not Active;Active,0.508781,6.293469115420233,"<7, 6.293469115420233",0.203537606,2,6.293469115420233,<7,28,,,,,,,,Active,33.9899,4.468650113131329,,,,-10,1.304666673,UNMARKED,28
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+AZ13838566,Fc3c1c(n(nc1)-c2nc(cnc2)N[C@@H](CCN)C)cc(c3)N4CCCC4,9.199440792384010,,,0.1825270102137898,0.258132173,,,,,0.13929035,,,,Active,0.00063177,9.199440792384010,"9.328506879055887, 9.070374705712133",0.203537606,2,9.070374705712133,9.328506879055887,27,,,,,,,,Active,0.517474,6.286111466045333,,,,-10,1.304666673,UNMARKED,27
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+AZ13838985,F[C@@H]1CN(CC1)c4c(cc2c(n(nc2)-c3nc(cnc3C#N)N[C@@H](CCN)C)c4)F,9.515870655197746,,,0.1911410440594454,0.33616691,,,,,0.13929035,,,,Active,0.00030488,9.515870655197746,"9.736498855831584, 9.400331946001597, 9.410781163760056",0.203537606,3,9.400331946001597,9.736498855831584,30,,,,,,,,Active,0.1020298068095789,6.991272935670592,,,,-10,1.304666673,UNMARKED,30
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+AZ13839919,F[C@@H]1[C@@H](CN(C1)c4c(cc2c(n(nc2)-c3nc(cnc3C#N)N[C@@H](CCN)C)c4)F)F,6.007269354420617,,,0.5731533054580478,0.992730646,,,,,0.13929035,,,,Not Active;Active,0.983401,6.007269354420617,"<7, <7, 6.007269354420617",0.203537606,3,6.007269354420617,<7,31,,,,,,,,Active,4.66219,5.331410031486798,,,,-10,1.304666673,UNMARKED,31
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+AZ13840199,[nH]1nc(cc1-c4cc2c(ccc(c2N3C[C@@H](C[C@@H](C3)C)N)OC(C)C)cc4)N,7.847841102058842,,,0.1508675177055543,0.21335889,,,,,0.13929035,,,,Active,0.014195768,7.847841102058842,"7.741161657228463, 7.954520546889221",0.203537606,2,7.741161657228463,7.954520546889221,28,,,,,,,,Active,1.94499,5.711082627220527,,,,-10,1.304666673,UNMARKED,28
+AZ13840254,Clc3c1c(n(cc1)[C@H]2C[C@@H](CCC2)N)cc(c3)-c4[nH]nc(c4)N,7,,,?,0,,,,,0.13929035,,,,Active,>0.1,<7,<7,0.203537606,1,<7,<7,23,,,,,,,,Active,16.7451,4.776112254554779,,,,-10,1.304666673,UNMARKED,23
+AZ13840255,Clc3c1c(n(cc1)[C@H]2C[C@@H](CCC2)N)cc(c3)-c4[nH]nc(c4)N,7.510021163283652,,,0.1741112857359622,0.246230542,,,,,0.13929035,,,,Active,0.030901448,7.510021163283652,"7.386905892458645, 7.63313643410866",0.203537606,2,7.386905892458645,7.633136434,23,,,,,,,,Active,4.08576,5.388727148,,,,-10,1.304666673,UNMARKED,23
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+AZ13849416,S1(=O)(=O)C[C@@H](CC1)Oc2c(c3c(cc2)ccc(c3)-c4c[nH]nc4)N5C[C@@H](CCC5)N,7.544513136315920,,,0.7700578622682845,1.089026272631841,,,,,0.13929035,,,,Active,>0.02854216179619196,<7.544513136315920,"8.089026272631841, <7",0.203537606,2,<7,8.089026272631841,30,,,,,,,,Active,1.79922,5.744915729959395,,,,-10,1.304666673,UNMARKED,30
+AZ13850866,n1(ncc(c1)Nc2nc5c(c(n2)N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(=O)OC)C(=O)N(C=C5)C)C6CCOCC6,7,,,?,0,,,,,0.13929035,,,,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,41,,,,,,,,,,,,,,-10,1.304666673,UNMARKED,41
+AZ13850976,[nH]1ncc(c1)-c4cc2c(ccc(c2N3C[C@H](CCC3)CN)OC(C)C)cc4,7.282569533054097,,,0.072643447,0.102733348,,,,,0.13929035,,,,Active,0.052171157,7.282569533054097,"7.333936206909302, 7.231202859198892",0.203537606,2,7.231202859198892,7.333936206909302,27,,,,,,,,Active,0.179921,6.744918143759202,,,,-10,1.304666673,UNMARKED,27
+AZ13250216,S4/C(=C\c1c(c(ccc1)OC2CCCC2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,8.0407443438883383635129575850442,0.1286742566229455,0.2552725051033055,0.1386020563994548,0.264410711,,0.009190033,8.036682914239337,"7.8996294548824375, 8.154901959985743, 8.05551732784983",0.13929035,3,7.8996294548824375,8.154901959985743,Active,0.009019702,8.044807826027281,"8.152983519750311, 8.092867149972468, 7.888572808359064",0.203537606,3,7.888572808359064,8.152983519750311,27,<0.003000000000000003,>8.522878745280337,,,,,,Active,0.5009161294638056,6.300234983833851,,0.149453863,6.825492856341859,0.008124912,1.304666673,UNMARKED,27
+AZ13565219,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCN(C)C,6.3875475955847189624137172359042,?,0E-16,0.078673374,0.1417910406038725,,0.4196,6.377164520478480,6.3771645204784795,0.13929035,1,6.3771645204784795,6.3771645204784795,Active,0.3999930302490892,6.397947576048868,"6.358563569647146, 6.488535099551666, 6.3467440589477935",0.203537606,3,6.3467440589477935,6.488535099551666,25,0.0597,7.224025668870631,,,,,,Active;Not Active,>9.470485731999177,<5.023627745884044,,>30,<4.522878745280337,0.020783056,1.304666673,UNMARKED,25
+AZ13565227,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCC(N(C)C)(C)C,5.9543678112151399162144116417039,?,0E-16,?,0E-15,,1.1405,5.942904710387332,5.9429047103873325,0.13929035,1,5.9429047103873325,5.9429047103873325,Active,1.0818,5.965853022893954,5.965853022893954,0.203537606,1,5.965853022893954,5.965853022893954,27,0.1482,6.829151796,,,,,,Not Active,>31.63,<4.499900808084277,,>30,<4.522878745280337,0.022948313,1.304666673,UNMARKED,27
+AZ13032663,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)N)Cl,8.1789047422350282801062348880805,0.1577773873666570,0.334453751,0.042527573,0.076952166,,0.00681902,8.166278042842438,"8.113509274827518, 7.966576244513051, 8.301029995663981, 8.2839966563652",0.13929035,4,7.966576244513051,8.301029995663981,Active,0.006433526,8.191550965030664,"8.240486262778543, 8.170632535315585, 8.163534096997864",0.203537606,3,8.163534096997864,8.240486262778543,26,<0.003000000000000003,>8.522878745280337,,,,,,Active,1.508208466949244,5.821538625450060,,0.6694858996506354,6.174258565430775,0.025272922,1.304666673,UNMARKED,26
+AZ13314576,S4/C(=C\c1c(c(ccc1)-c2ccncc2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,8.3703466910044870274987260927446,0.092429356,0.184060189,0.3055211543771205,0.574562097,,0.004399242,8.356622118052960,"8.259637310505756, 8.443697499232712, 8.366531544420413",0.13929035,3,8.259637310505756,8.443697499232712,Active,0.004129583,8.384093804630951,"8.156848231297143, 8.731410328531162, 8.264022854064548",0.203537606,3,8.156848231297143,8.731410328531162,27,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.6858214304286903,6.163788948250661,0.027471687,1.304666673,UNMARKED,27
+AZ13314579,S4/C(=C\c1c(c(ccc1)-c2c[nH]nc2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,8.5381086133782577718420725432225,?,0E-15,0.1279102872934744,0.23506079,,<0.003000000000000003,>8.522878745280337,">8.522878745280337, >8.522878745280337, >8.522878745280337",0.13929035,3,>8.522878745280337,>8.522878745280337,Active,0.002796625,8.553365696328019,"8.611648316168246, 8.406693991343825, 8.641754781471986",0.203537606,3,8.406693991343825,8.641754781471986,26,<0.003,>8.522878745280337,,,,,,,,,,0.2080224735332796,6.681889743862915,0.030486951,1.304666673,UNMARKED,26
+AZ13565212,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC[C@@H]4CN(CCC4)C,5.9520740523934803078986988111865,?,0E-15,?,0E-15,,1.1579,5.936328946069282,5.936328946069282,0.13929035,1,5.936328946069282,5.936328946069282,Active,1.07681,5.967860919943415,5.967860919943415,0.203537606,1,5.967860919943415,5.967860919943415,28,0.1881,6.725611204449622,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.031531974,1.304666673,UNMARKED,28
+AZ13574067,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)O[C@H](CN4CCOCC4)C,5.9129364430240718419895529223140,?,0E-15,?,0E-15,,1.2729,5.895205713513722,5.895205713513722,0.13929035,1,5.895205713513722,5.895205713513722,Active,1.17295,5.930720500405282,5.930720500405282,0.203537606,1,5.930720500405282,5.930720500405282,29,0.1791,6.746904414150968,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.035514787,1.304666673,UNMARKED,29
+AZ13436421,n41c(nnc1-c2nc3c(cc2)cccc3OCC(CN)(C)C)cccc4,7.8844786813462146568554089753889,?,0E-15,0.086050862,0.1216942963450755,,0.0125,7.903089986991944,7.903089986991944,0.13929035,1,7.903089986991944,7.903089986991944,Active,0.013617231,7.865911204215464,"7.926758352388002, 7.8050640560429265",0.203537606,2,7.8050640560429265,7.926758352388002,26,,,,,,,,Active,7.63088,5.117425375923677,,17.4969,4.757038890293868,0.037178783,1.304666673,UNMARKED,26
+AZ12975345,FC(F)(F)c1cc(c(cc1)N2C[C@H](N[C@H](C2)C)C)/C=C/3\SC(=O)NC3=O,7.6943306593694211770184665510897,0.2542272474421051,0.726574405,?,0E-15,,0.019321645,7.713955905644973,"7.166215625343521, 7.892790030352131, 7.7447274948966935, 7.856985199745905, 7.860120913598763, 7.815308569182402, 7.661543506395395",0.13929035,7,7.166215625343521,7.892790030352131,Active,0.0211468,7.674755342118106,7.674755342118106,0.203537606,1,7.674755342118106,7.674755342118106,26,<0.003484489030964058,>8.457860898284068,,,,,,Active,71.5798,4.145209519399740,,>29.9999999999999,<4.522878745280337,0.039200564,1.304666673,UNMARKED,26
+AZ12910629,S3/C(=C\c1c(cccc1)N2CCN(CC2)CCNC)/C(=O)NC3=O,7.3306096263219471254046766262036,0.061343774,0.086753197,?,0E-15,,0.04398045,7.356740329332010,"7.313363730737707, 7.400116927926312",0.13929035,2,7.313363730737707,7.400116927926312,Active,0.0495939,7.304571738010956,7.304571738010956,0.203537606,1,7.304571738010956,7.304571738010956,24,0.007500667,8.124900136085409,0.0306,7.514278574,,,,Active,8.81244,5.054903826909211,,3.011782238144053,5.521176432269241,0.052168591,1.304666673,UNMARKED,24
+AZ13314262,n1(c2c(cc1)ccc(c2)N3CCN(CC3)C)-c4nc(cnc4)-c5ccc(cc5)C(=O)O,6.7250746677426258557375149393920,?,0E-15,0.006785005,0.009595446,,0.1755,6.755722879198157,6.755722879198157,0.13929035,1,6.755722879198157,6.755722879198157,Active,0.2020386714889008,6.694565495866164,"6.699363218798536, 6.689767772933793",0.203537606,2,6.689767772933793,6.699363218798536,31,0.019268627,7.715149222294513,,,,,,,,,,2.796,5.553462832926356,0.061157383,1.304666673,UNMARKED,31
+AZ13250626,S3/C(=C\c1c(c(ccc1)OCC(C)C)N2C[C@@H](CCC2)N)/C(=O)NC3=O,8.1232462210747300446200824808329,0.1216458601756192,0.21670911,0.050589081,0.071543765,,0.008108521,8.091058341536441,"7.950781977329818, 8.154901959985743, 8.167491087293763",0.13929035,3,7.950781977329818,8.167491087293763,Active,0.006989367,8.155562150559694,"8.191334033025107, 8.119790268094281",0.203537606,2,8.119790268094281,8.191334033025107,26,<0.003000000000000003,>8.522878745280337,,,,,,Active,0.5090938245616639,6.293202171033884,,0.1402587080297612,6.853070165851679,0.064503809,1.304666673,UNMARKED,26
+AZ13094872,FC(F)(F)Oc1cc(ccc1)-c3n2nc(ccc2nc3)NCC4CCN(CC4)C,6.8025057712734389170350368658546,0.064064559,0.175744517,?,0E-15,,0.1457888520466803,6.836275683697826,"6.854182285508172, 6.726304412069908, 6.90204892900585, 6.796423225022028, 6.870954940112042, 6.867740310468956",0.13929035,6,6.726304412069908,6.902048929,Active,0.170254,6.768902675846775,6.768902675846775,0.203537606,1,6.768902675846775,6.768902675846775,29,0.0244,7.612610174,,,,,,,,,,>29.99999999999991,<4.522878745280337,0.067373008,1.304666673,UNMARKED,29
+AZ13156388,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=S)N3C[C@@H](CCC3)N)Cl,7.8565849281288135941281325358432,?,0E-14,?,0E-15,,0.0151,7.821023053,7.821023053,0.13929035,1,7.821023053,7.821023053,Active,0.0128142,7.892308501959692,7.892308501959692,0.203537606,1,7.892308501959692,7.892308501959692,26,<0.003,>8.522878745280337,,,,,,Active,1.50951,5.821164005575342,,0.459,6.338187314462739,0.071285449,1.304666673,UNMARKED,26
+AZ13254162,FC(F)(F)COc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)N,7.4346766364815497496465468429960,0.064211032,0.117009488,?,0E-15,,0.033581519,7.473899668923703,"7.400116927926312, 7.517126416391246, 7.504455662453552",0.13929035,3,7.400116927926312,7.517126416391246,Active,0.0402106,7.395659446550283,7.395659446550283,0.203537606,1,7.395659446550283,7.395659446550283,27,<0.003588233186312797,>8.445119341481291,,,,,,Active,1.16378,5.934129110593607,,0.3575003711682132,6.446723502964375,0.078240222,1.304666673,UNMARKED,27
+AZ13314570,S4/C(=C\c1c(c(ccc1)-c2cnccc2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,8.4062541800702366145969790522940,0.066385198,0.131887597,0.074583418,0.14246959,,0.003571848,8.447106990472517,"8.508638306165727, 8.455931955649724, 8.3767507096021",0.13929035,3,8.37675071,8.508638306165727,Active,0.004309244,8.365598946438285,"8.391114698941761, 8.42407586499445, 8.281606275378643",0.203537606,3,8.281606275378643,8.424075865,27,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.1902247541774306,6.720732968454666,0.081508044,1.304666673,UNMARKED,27
+AZ13571201,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H]4C[C@@H](C4)COC,6.1006090541314801356520547415130,?,0E-15,?,0E-15,,0.8734,6.058786812414679,6.058786812414679,0.13929035,1,6.058786812414679,6.058786812414679,Active,0.719913,6.142719983989384,6.142719983989384,0.203537606,1,6.142719983989384,6.142719983989384,27,0.0544,7.264401100301820,,,,,,Active,91.3949,4.039078038004181,,>30,<4.522878745280337,0.083933172,1.304666673,UNMARKED,27
+AZ13565230,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)O,6.4040262993161611859704862581566,?,0E-14,0.3685070313260937,0.645413426,,0.3577,6.44648106,6.44648106,0.13929035,1,6.44648106,6.44648106,Active,0.4346591894335147,6.361851134218766,"6.354586573841251, 6.36911569459628, <7",0.203537606,3,6.354586573841251,<7,26,0.0283,7.548213564475709,,,,,,Active,74.8305,4.125921352912533,,>30,<4.522878745280337,0.084629926,1.304666673,UNMARKED,26
+AZ13248686,S3/C(=C\c1c(c(ccc1)OCCOC)N2C[C@@H](CCC2)N)/C(=O)NC3=O,7.4157123014998811427744840329979,0.065335017,0.126418447,?,0E-15,,0.034643419,7.460379247364089,"7.406713932979542, 7.441291429466834, 7.533132379645891",0.13929035,3,7.406713932979542,7.533132379645891,Active,0.0425292,7.371312786551277,7.371312786551277,0.203537606,1,7.371312786551277,7.371312786551277,26,<0.003631210124053194,>8.439948619421876,,,,,,Active,1.79251,5.746538412824623,,0.3505707290228496,6.455224348238078,0.089066461,1.304666673,UNMARKED,26
+AZ13565231,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCN(CC4)OC,5.9890876282967520083388990315143,?,0E-14,?,0E-15,,1.1381,5.943819577,5.943819577,0.13929035,1,5.943819577,5.943819577,Active,0.923208,6.034700440820925,6.034700440820925,0.203537606,1,6.034700440820925,6.034700440820925,27,0.0771,7.112945621949043,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.090880864,1.304666673,UNMARKED,27
+AZ13246262,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCN,7.2697949443211493658623112423811,?,0E-15,0.1722387650360343,0.8538647909545375,,0.0597,7.224025668870631,7.224025668870631,0.13929035,1,7.224025668870631,7.224025668870631,Active;Not Active,>0.04832209999690599,<7.315854200271639,"7.119874967164644, 7.148066878421972, 6.8589203969390065, 7.285202661316954, 7.431358335511892, 7.522460576315166, 7.397996470624792, 7.2147577446738325, 7.0526182397033566, 7.45390790393285, 7.5857722737990345, 7.268914308553553, 7.423392625118859, 7.247820899159369, 7.551282861505922, 7.261297906913191, 7.297709080649036, 7.263018988213549, 7.68955098063259, 7.436295891654129, 7.517539478240486, 6.781800717363311, 7.410833727906286, 7.001967460877045, 7.455107579044119, 7.5731294151121045, 7.092404318187702, 7.255405072009922, 7.316997114274362, 7.137721295764668, 7.4332008445801145, 7.228153195622856, 7.029828923065911, 7.379428827115025, 7.172271548532332, 7.402695416026829, 7.140747587752335, 7.310586354441383, 7.269077287488807, 7.210834745338144, 7.5472539598819175, 7.279808435916483, 7.323015738929197, 7.360725729373091, 7.337680460362906, 7.712785187893544, 7.306676763289918, 7.29731964375417, 7.247806299204564, 7.3088822444750585, 7.4772676366268005, 7.268043167120049, 7.498547721608774, 7.2334600065076, <7, 7.309759606468881, 7.330652431614702",0.203537606,57,6.8589203969390065,7.712785187893544,24,0.020641584,7.685256973759476,,,,,,Active,7.255420055,5.139337438887579,,2.9902,5.524299762848972,0.091828531,1.304666673,UNMARKED,24
+AZ13254128,S3/C(=C\c1c(cccc1)N2C[C@@H](CCC2)N)/C(=O)NC3=O,7.0277531091914706706802462576889,0.2715186875533561,0.518657634,?,0E-15,,0.1046510203982138,6.980256532722780,"7.073143291050307, 6.674484336636852, 7.193141970481182",0.13929035,3,6.674484336636852,7.193141970481182,Active,0.0840286,7.075572872174248,7.075572872174248,0.203537606,1,7.075572872174248,7.075572872174248,21,0.008743003,8.058339380469103,,,,,,Active,2.62791,5.580389512465635,,1.243855298243613,5.905230139604650,0.095316339,1.304666673,UNMARKED,21
+AZ13250631,S4/C(=C\c1c(c(ccc1)OC2CCC2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,7.8030557119191596981977454561274,0.1294751187689254,0.2271343460780396,0.016844234,0.023821344,,0.017578633,7.755014905337778,"7.605548319173784, 7.826813731587726, 7.8326826652518236",0.13929035,3,7.605548319173784,7.8326826652518236,Active,0.014080104,7.851394121938472,"7.839483450031158, 7.863304793845785",0.203537606,2,7.839483450031158,7.863304793845785,26,<0.003000000000000003,>8.522878745280337,,,,,,Active,0.7702521841886018,6.113367061489160,,0.2144598420592364,6.668654018187159,0.096379217,1.304666673,UNMARKED,26
+AZ13565213,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)O[C@H]4CN(CCC4)C,6.5134906445640732286506136006210,?,0E-15,0.047337838,0.066945812,,0.2739,6.562407967746038,6.562407967746038,0.13929035,1,6.562407967746038,6.562407967746038,Active,0.3428167555823373,6.464937959563558,"6.431465053442957, 6.498410865684158",0.203537606,2,6.431465053442957,6.498410865684158,27,0.0393,7.405607449624573,,,,,,,,,,>30,<4.522878745280337,0.097470008,1.304666673,UNMARKED,27
+AZ13438504,n51c(nnc1-c2nc3c(cc2)cccc3OCC4(CCNCC4)C)cccc5,7.7543271390179553392840716696810,0.2184952354839166,0.308998925,0.075036695,0.106117912,,0.015414279,7.812076781845422,"7.657577319177793, 7.966576244513051",0.13929035,2,7.657577319177793,7.966576244513051,Active,0.020090724,7.697004402036380,"7.750063358191009, 7.64394544588175",0.203537606,2,7.643945446,7.750063358191009,28,<0.003,>8.522878745280337,,,,,,Active,11.5277,4.938257334244716,,>26.87805796555994,<4.570602113791951,0.11507238,1.304666673,UNMARKED,28
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+AZ13252920,S4/C(=C\c1c(c(ccc1)OC2CCCCC2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,7.3887784078644873630992151447572,0.1159453133320779,0.225824013,0.00564919,0.007989161,,0.035056156,7.455235709163979,"7.357535479757878, 7.583359492661719, 7.424812155072339",0.13929035,3,7.357535479757878,7.583359492661719,Active,0.047542989,7.322913518806315,"7.318918938248811, 7.326908099363819",0.203537606,2,7.318918938248811,7.326908099363819,28,<0.003865307026257965,>8.412816003811939,,,,,,,,,,0.8017682882898428,6.095951125053682,0.13232219,1.304666673,UNMARKED,28
+AZ13280328,S(=O)(=O)(N1CCCC1)c2ccc(cc2)-c3c(c(ccc3)/C=C/4\SC(=O)NC4=O)N5C[C@@H](CCC5)N,8.5902056632325223262114377575926,?,0E-15,0.0089096,0.015513219,,<0.002999999999999997,>8.522878745280337,">8.522878745280337, >8.522878745280337, >8.522878745280337, >8.522878745280337, >8.522878745280337",0.13929035,5,>8.522878745280337,>8.522878745280337,Active,0.002197534,8.658064433627573,"8.647776949628469, 8.663290168544846, 8.663126182709405",0.203537606,3,8.647776949628469,8.663290168544846,35,<0.003,>8.522878745280337,,,,,,Active,0.62036,6.207356212694859,,0.05474156,7.261682826738521,0.135185688,1.304666673,UNMARKED,35
+AZ13233805,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4CCNCCC4,7.4012843500765379545214273093734,?,0E-16,?,0E-16,,0.0339,7.469800301796918,7.4698003017969175,0.13929035,1,7.4698003017969175,7.4698003017969175,Active,0.0464091,7.333396853662928,7.3333968536629275,0.203537606,1,7.3333968536629275,7.3333968536629275,32,0.0034,8.468521082957745,,,,,,,,,,5.8046,5.236227702502177,0.136403448,1.304666673,UNMARKED,32
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+AZ13115784,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NCCNC,7.5810367961225360033949982607737,?,0E-15,0.090043871,0.127341264,,0.0313,7.504455662453552,7.504455662453552,0.13929035,1,7.504455662453552,7.504455662453552,Active,0.021958394,7.658399421520948,"7.722070053353081, 7.594728789688815",0.203537606,2,7.594728789688815,7.722070053353081,26,0.0032,8.494850021680094,,,,,,Active,>10,<5,,2.0702,5.683987695750536,0.153943759,1.304666673,UNMARKED,26
+AZ13571202,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCCN4CCOCC4,5.2534139859496749025424833234865,?,0E-15,?,0E-16,,4.6446,5.333051682159676,5.333051682159676,0.13929035,1,5.333051682159676,5.333051682159676,Active,6.68397,5.174965508040120,5.1749655080401205,0.203537606,1,5.1749655080401205,5.1749655080401205,29,0.7375,6.132237975349799,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.158086174,1.304666673,UNMARKED,29
+AZ12914402,S3/C(=C\c1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)NCCN)/C(=O)NC3=O,6.9826869991969067186232678068336,0.011375099,0.01608682,?,0E-15,,0.086385184,7.063560737796559,"7.055517327849832, 7.071604147743286",0.13929035,2,7.055517327849832,7.071604147743286,Active,0.125101,6.902739218741863,6.902739218741863,0.203537606,1,6.902739218741863,6.902739218741863,27,<0.005306198988550969,>8.275216467506873,0.0131,7.882728704344236,,,,Active,5.52457,5.257701519252745,,1.419003241715818,5.848016612394757,0.160821519,1.304666673,UNMARKED,27
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+AZ12637508,s2c1c(nc(nc1C(=O)N)N(CCCNC)C)cc2,4.9366434331572071059213158150669,?,0E-16,0.050950069,0.088248108,,14.2698,4.845582113746254,4.8455821137462545,0.13929035,1,4.8455821137462545,4.8455821137462545,Active,>9.34510023812554,<5.029416035897635,"5.0882481076929045, <5, <5",0.203537606,3,<5,5.0882481076929045,19,1.565903611337556,5.805234974303978,1.734512269770415,5.760822623654301,,,,,,,,>30,<4.522878745280337,0.183833922,1.304666673,UNMARKED,19
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+AZ13148057,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3CCNCCC3,7.4741915598783803531546254816931,?,0E-15,?,0E-15,,0.0261,7.583359492661719,7.583359492661719,0.13929035,1,7.583359492661719,7.583359492661719,Active,0.0429937,7.366595178273612,7.366595178273612,0.203537606,1,7.366595178273612,7.366595178273612,22,<0.003,>8.522878745280337,,,,,,Active,5.53944,5.256534137293707,,6.6899,5.174580373976987,0.216764314,1.304666673,UNMARKED,22
+AZ13565221,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H]4CC[C@H](CC4)O,6.3352839521304291636738525994588,?,0E-15,0.073136606,0.10343078,,0.5924,6.227384950150829,6.227384950150829,0.13929035,1,6.227384950150829,6.227384950150829,Active,0.3588785735872232,6.445052469921464,"6.393337079754441, 6.496767860088488",0.203537606,2,6.393337079754441,6.496767860088488,27,0.0513,7.289882634888183,,,,,,,,,,>30,<4.522878745280337,0.21766752,1.304666673,UNMARKED,27
+AZ13572462,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@H](OCCC4)C,6.5503013325000996047720036585815,?,0E-15,0.045456283,0.064284892,,0.3612,6.442252258358532,6.442252258358532,0.13929035,1,6.442252258358532,6.442252258358532,Active,0.2186942681964939,6.660162599327498,"6.628020153503605, 6.69230504515139",0.203537606,2,6.628020153503605,6.692305045,27,0.0634,7.197910742118268,,,,,,,,,,>30,<4.522878745280337,0.217910341,1.304666673,UNMARKED,27
+AZ13565196,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCN4CCOCC4,6.2887024755173710488520555372816,?,0E-15,0.024593575,0.034780568,,0.6598,6.180587688790675,6.180587688790675,0.13929035,1,6.180587688790675,6.180587688790675,Active,0.3992928420595591,6.398708475134735,"6.416098759000813, 6.381318191268657",0.203537606,2,6.381318191268657,6.416098759000813,28,0.0851,7.070070439915412,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.218120786,1.304666673,UNMARKED,28
+AZ13299454,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)CN,6.9547500892797478044826675613876,?,0E-15,?,0E-15,,0.0858,7.066512712151295,7.066512712151295,0.13929035,1,7.066512712151295,7.066512712151295,Active,0.14297,6.844755082823814,6.844755082823814,0.203537606,1,6.844755082823814,6.844755082823814,27,0.1203,6.919734372660155,,,,,,,,,,>30,<4.522878745280337,0.221757629,1.304666673,UNMARKED,27
+AZ13282244,Fc1c(ccc(c1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)C(=O)O,6.5653797118172585456363776756916,?,0E-15,0.2266234162983320,0.320493909,,0.2047,6.688882157337495,6.688882157337495,0.13929035,1,6.688882157337495,6.688882157337495,Active,0.359618814,6.444157595609260,"6.283910641169047, 6.604404550049472",0.203537606,2,6.283910641169047,6.604404550049472,29,0.0504,7.297569463554475,,,,,,,,,,8.6505,5.062958789533422,0.244724562,1.304666673,UNMARKED,29
+AZ13259473,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4ccc(cc4)C(=O)O,7.0371955694286114635360718239099,0.005556103,0.007857516,0.1631568479465982,0.230738627,,0.1215950245692644,6.915084195181054,"6.9111554372729955, 6.919012953089113",0.13929035,2,6.9111554372729955,6.919012953089113,Active,0.06895039,7.161463271393920,"7.046093957813858, 7.276832584973982",0.203537606,2,7.046093957813858,7.276832584973982,28,0.043144872,7.365070812770417,,,,,,,,,,1.435244951219129,5.843073972181318,0.246379076,1.304666673,UNMARKED,28
+AZ13215417,N1(C[C@@H](CCC1)CN)Cc2c(cncc2)NC(=O)c3ncccc3N,6.5783939790130876446028196369298,?,0E-15,?,0E-15,,0.3554,6.449282576530718,6.449282576530718,0.13929035,1,6.449282576530718,6.449282576530718,Active,0.194944,6.710090127016089,6.710090127016089,0.203537606,1,6.710090127016089,6.710090127016089,25,0.0352,7.453457336521869,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.26080755,1.304666673,UNMARKED,25
+AZ13571265,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N[C@@H]4C[C@@H](C4)CO,6.5806817601677627393996772298124,?,0E-15,0.049652729,0.070219562,,0.3537,6.451364940185249,6.451364940185249,0.13929035,1,6.451364940185249,6.451364940185249,Active,0.1938247712239073,6.712590719966494,"6.747700501187401, 6.677480938745588",0.203537606,2,6.677480938745588,6.747700501187401,26,0.0463,7.334419008982047,,,,,,,,,,>30,<4.522878745280337,0.26122578,1.304666673,UNMARKED,26
+AZ13571269,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](CCC4)O,6.2486016838465188172335729177576,?,0E-15,?,0E-15,,0.7648,6.116452120731957,6.116452120731957,0.13929035,1,6.116452120731957,6.116452120731957,Active,0.413422,6.383606416377382,6.383606416377382,0.203537606,1,6.383606416377382,6.383606416377382,26,0.057,7.244125144327508,,,,,,,,,,>30,<4.522878745280337,0.267154296,1.304666673,UNMARKED,26
+AZ13565198,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4[C@@H](CCC4)C(=O)N,6.4981658088655898097840690752491,?,0E-15,0.007343535,0.010385326,,0.4349,6.361610592334664,6.361610592334664,0.13929035,1,6.361610592334664,6.361610592334664,Active,0.2303285360284305,6.637652252778507,"6.63245958960861, 6.6428449159484035",0.203537606,2,6.63245959,6.6428449159484035,27,0.0642,7.192464971931146,,,,,,,,,,>30,<4.522878745280337,0.27604166,1.304666673,UNMARKED,27
+AZ13571196,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC[C@H]4N(CCC4)C,6.6457249491139371855297213187441,?,0E-15,0.085417586,0.120798708,,0.3111,6.507099988891297,6.507099988891297,0.13929035,1,6.507099988891297,6.507099988891297,Active,0.1631912516742243,6.787303126534645,"6.726903772590959, 6.847702480478331",0.203537606,2,6.726903772590959,6.847702480478331,27,0.0276,7.559090917934783,,,,,,,,,,>30,<4.522878745280337,0.280203138,1.304666673,UNMARKED,27
+AZ13574062,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCOCC4,6.5151692165358712216516323678661,?,0E-15,0.01612199,0.022799937,,0.422,6.374687549038327,6.374687549038327,0.13929035,1,6.374687549038327,6.374687549038327,Active,0.219408406,6.658746737555820,"6.647346768835456, 6.670146706276184",0.203537606,2,6.647346768835456,6.670146706276184,25,0.0454,7.342944147142896,,,,,,,,,,>30,<4.522878745280337,0.284059189,1.304666673,UNMARKED,25
+AZ13565224,FC1(CCN(CC1)c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)CO,6.4719574473527909930226087453775,?,0E-15,0.064793178,0.091631392,,0.4681,6.329661358872558,6.329661358872558,0.13929035,1,6.329661358872558,6.329661358872558,Active,0.2412945589440425,6.617452471075965,"6.663268166848621, 6.5716367753033085",0.203537606,2,6.5716367753033085,6.663268166848621,28,0.0386,7.413412695328245,,,,,,,,,,>30,<4.522878745280337,0.287791112,1.304666673,UNMARKED,28
+AZ13196842,Brc2cnc1nc([nH]c1c2Cl)-c3cnccc3,4.3741125242342713264065423572902,?,0E-15,?,0E-15,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,Active,58.8519,4.230239511644751,4.230239511644751,0.203537606,1,4.230239511644751,4.230239511644751,17,7.1043,5.148478707,,,,,,,,,,>30,<4.522878745280337,0.292639234,1.304666673,UNMARKED,17
+AZ13571203,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N(C[C@@H]4C[C@@H](C4)O)C,6.1474215166200654181238860473968,?,0E-15,?,0E-15,,1.0021,5.999088937868777,5.999088937868777,0.13929035,1,5.999088937868777,5.999088937868777,Active,0.501855,6.299421744600579,6.299421744600579,0.203537606,1,6.299421744600579,6.299421744600579,27,0.1005,6.997833938243493,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.300332807,1.304666673,UNMARKED,27
+AZ13571195,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4C[C@@H](OCCC4)C,6.3859748411597356820834647805896,?,0E-14,0.084128304,0.118975389,,0.585,6.232844134,6.232844134,0.13929035,1,6.232844134,6.232844134,Active,0.2865050507757237,6.542867717484754,"6.483380022939426, 6.602355412030083",0.203537606,2,6.483380022939426,6.602355412030083,27,0.0458,7.339134522,,,,,,,,,,>30,<4.522878745280337,0.310023584,1.304666673,UNMARKED,27
+AZ13248706,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCc4ccncc4,5.9285615710483625662163831293583,?,0E-15,0.070763454,0.1000746356843875,,1.6988,5.769857747681358,5.769857747681358,0.13929035,1,5.769857747681358,5.769857747681358,Active,0.8097842954694787,6.091630649964594,"6.141667967806788, 6.0415933321224005",0.203537606,2,6.0415933321224005,6.141667967806788,27,,,,,,,,,,,,>30,<4.522878745280337,0.321772902,1.304666673,UNMARKED,27
+AZ13244427,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)-c4cc(ccc4)CN,6.9951369373344620683496941637713,?,0E-15,?,0E-15,,0.1469,6.832978204209743,6.832978204209743,0.13929035,1,6.832978204209743,6.832978204209743,Active,0.0690011,7.161143985782713,7.161143985782713,0.203537606,1,7.161143985782713,7.161143985782713,27,,,,,,,,,,,,>30,<4.522878745280337,0.328165782,1.304666673,UNMARKED,27
+AZ12909405,S3/C(=C\c1c(cccc1)N2CCN(CC2)CCCN)/C(=O)NC3=O,7.2202634582035898347385227680206,0.1844627553625294,0.2608697303863995,0.2787915585793875,0.394270803,,0.087905461,7.055984146238608,"6.9255492810454085, 7.186419011431808",0.13929035,2,6.9255492810454085,7.186419011431808,Active,0.040891443,7.388367565091630,"7.585502966700682, 7.191232163482579",0.203537606,2,7.191232163482579,7.585502966700682,24,0.007439758,8.128441187392629,0.031,7.508638306165727,,,,Active,>10,<5,,3.577591645227275,5.446409232339196,0.332383419,1.304666673,UNMARKED,24
+AZ13571270,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCC4(CC4)OC,6.2903711754897377872453034797218,?,0E-15,?,0E-15,,0.7542,6.122513471930398,6.122513471930398,0.13929035,1,6.122513471930398,6.122513471930398,Active,0.344484,6.462830944650634,6.462830944650634,0.203537606,1,6.462830944650634,6.462830944650634,26,0.0862,7.064492734175287,,,,,,,,,,>30,<4.522878745280337,0.340317473,1.304666673,UNMARKED,26
+AZ12951675,n1(ncc(c1)-c2nc(c(nc2)N)-c3[nH]c4c(n3)ccnc4)C5CCNCC5,7.4689806392143829327778803417459,0.1961407858082136,0.277384959,0.1161976485855446,0.164328291,,0.050645434,7.295459701614236,"7.15676722190199, 7.434152181326482",0.13929035,2,7.156767222,7.434152181326482,Active,0.022561671,7.646628734939871,"7.728792880212641, 7.564464589667101",0.203537606,2,7.564464589667101,7.728792880212641,27,<0.006410928169929842,>8.193079089061965,,,,,,Not Active;Active,>10,<5,,9.885623897357213,5.004995916473816,0.351169033,1.304666673,UNMARKED,27
+AZ13234022,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4C[C@@H](CC4)CN,7.3178033916520055512933140562382,?,0E-16,0.1494320855516853,0.211328882,,0.0316,7.500312917381597,7.5003129173815966,0.13929035,1,7.5003129173815966,7.5003129173815966,Active,0.072487817,7.139734977559883,"7.034070536539438, 7.245399418580328",0.203537606,2,7.034070536539438,7.245399418580328,32,<0.003,>8.522878745280337,,,,,,,,,,14.1802,4.848317643745065,0.36057794,1.304666673,UNMARKED,32
+AZ13244400,S3/C(=C\c1c(c(ccc1)OCC)N2C[C@@H](CCC2)N)/C(=O)NC3=O,7.8171507428420783369915625371505,0.083265437,0.146128036,?,0E-15,,0.009981834,8.000789670517072,"8.096910013008056, 7.954677021213342, 7.950781977329818",0.13929035,3,7.950781977329818,8.096910013008056,Active,0.0230289,7.637726806080034,7.637726806080034,0.203537606,1,7.637726806080034,7.637726806080034,24,<0.003000000000000003,>8.522878745280337,,,,,,Active,0.5870284878814594,6.231340822381837,,0.1608600072518331,6.793551916054769,0.363062864,1.304666673,UNMARKED,24
+AZ12988477,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@H](CC3)NCCCN,8.0565845336842869528481969609857,0.4673142361202293,0.973127854,0.045041644,0.063698503,,<0.005713934097011506,>8.243064772960853,"7.549750891680639, 8.3767507096021, >8.522878745280337, >8.522878745280337",0.13929035,4,7.549750891680639,>8.522878745280337,Active,0.013356019,7.874322977700708,"7.842473726133073, 7.906172229268344",0.203537606,2,7.842473726133073,7.906172229268344,25,<0.003000000000000003,>8.522878745280337,,,,,,,,,,0.056287194,7.249590398838375,0.368741795,1.304666673,UNMARKED,25
+AZ13571191,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCCCN(C)C,5.9101713583319197553578305814881,?,0E-16,?,0E-15,,0.7723,6.112213965161628,6.1122139651616285,0.13929035,1,6.1122139651616285,6.1122139651616285,Active,1.92838,5.714807381407388,5.714807381407388,0.203537606,1,5.714807381407388,5.714807381407388,26,0.0865,7.062983892535186,,,,,,Active,>100,<4,,>30,<4.522878745280337,0.397406584,1.304666673,UNMARKED,26
+AZ10318131,Fc1c(cc(cc1)Nc2ncnc3c2c(ccc3)N4C[C@H](CC4)N)Cl,6.4024853408208084459829478873871,?,0E-15,0.3279452259114541,0.463784586,,0.6236,6.205093893483196,6.205093893483196,0.13929035,1,6.205093893483196,6.205093893483196,Active,0.2476532057939085,6.606156045837820,"6.838048338937564, 6.374263752738077",0.203537606,2,6.374263752738077,6.838048338937564,25,0.0852,7.069560405,,,A,7.778,5.109132061188559,,,,,>30,<4.522878745280337,0.401062152,1.304666673,UNMARKED,25
+AZ13196627,Brc2cnc1[nH]c(nc1c2N3C[C@@H](CCC3)N)-c4cnccc4,4.3154820731156009472329060372431,?,0E-15,?,0E-15,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,Active,76.2789,4.117595578439019,4.117595578439019,0.203537606,1,4.117595578439019,4.117595578439019,23,22.7853,4.642345249,,,,,,,,,,>30,<4.522878745280337,0.405283167,1.304666673,UNMARKED,23
+AZ12928519,S3/C(=C\c1c(cccc1)N2CCN(CC2)C(=O)CCCCN)/C(=O)NC3=O,6.9708630171139507325506201595999,0.048313117,0.068325066,?,0E-15,,0.1701732352633633,6.769108744436349,"6.734946211495985, 6.803271277376713",0.13929035,2,6.734946211495985,6.803271277376713,Active,0.066278,7.178630605292968,7.178630605292968,0.203537606,1,7.178630605292968,7.178630605292968,27,0.017509997,7.756713924740822,,,,,,Active,8.50705,5.070221014631294,,3.019857016482734,5.520013619434440,0.409521861,1.304666673,UNMARKED,27
+AZ13032278,FC(F)(F)c1cc(c(c(c1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)CN)Cl,8.0492395989743634743263100972399,?,0E-15,0.075417109,0.106655899,,0.0143,7.844663962534939,7.844663962534939,0.13929035,1,7.844663962534939,7.844663962534939,Active,0.005506172,8.259150223786070,"8.205822274527241, 8.312478173044898",0.203537606,2,8.205822274527241,8.312478173044898,27,0.0037,8.431798275933005,,,,,,Active,4.10639,5.386539806352522,,3.2315,5.490595839741308,0.414486261,1.304666673,UNMARKED,27
+AZ13252654,S4/C(=C\c1c(c(ccc1)OCC2CCCCC2)N3C[C@@H](CCC3)N)/C(=O)NC4=O,7.1399187299781639026718949025963,0.1439712039441649,0.285285524,?,0E-15,,0.043709874,7.359420444765878,"7.205511953340831, 7.490797477668897, 7.3819519032879075",0.13929035,3,7.205511953340831,7.490797477668897,Active,0.118314,6.926963862616327,6.926963862616327,0.203537606,1,6.926963862616327,6.926963862616327,29,<0.003693829500895671,>8.432523154518158,,,,,,Active,2.64189,5.578085269002923,,0.5893188336013506,6.229649679389424,0.432456582,1.304666673,UNMARKED,29
+AZ13244266,S3/C(=C\c1c(c(ccc1)OC(C)C)N2C[C@H](CC2)N)/C(=O)NC3=O,7.9237874355090394118406038614921,0.1224688017355241,0.27572413,0.146846063,0.207671694,,0.006945601,8.158290141103140,"8.031517051446064, 8.267606240177031, 8.275724130399212, 8.244125144327509, 8, 8.130768280269024",0.13929035,6,8,8.275724130399212,Active,0.020136069,7.696025299075862,"7.592189452009105, 7.79986114614262",0.203537606,2,7.592189452009105,7.799861146,24,<0.003000000000000003,>8.522878745280337,,,,,,Active,0.5224021293888455,6.281995061480416,,0.1106236328543325,6.956152083503049,0.462264842,1.304666673,UNMARKED,24
+AZ13565200,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCN(CC4)C,4.7554593601882118036883184686303,?,0E-15,?,0,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,Not Active,>10,<5,<5,0.203537606,1,<5,<5,26,20.1574,4.695565486039631,,,,,,,,,,>30,<4.522878745280337,0.477121255,1.304666673,UNMARKED,26
+AZ13565208,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCNCC4,4.7554593601882118036883184686303,?,0E-15,?,0,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,Not Active,>10,<5,<5,0.203537606,1,<5,<5,25,8.1477,5.088964970190180,,,,,,,,,,>30,<4.522878745280337,0.477121255,1.304666673,UNMARKED,25
+AZ13244436,n1(ncc(c1)-c2nc(cnc2)-n3ncc4c3cc(cc4)NC(C)C)C5CCNCC5,6.1386783502243362775629975658376,?,0E-15,?,0E-14,,1.2493,5.903333260024618,5.903333260024618,0.13929035,1,5.903333260024618,5.903333260024618,Active,0.413613,6.38340582,6.38340582,0.203537606,1,6.38340582,6.38340582,30,,,,,,,,,,,,>30,<4.522878745280337,0.48007256,1.304666673,UNMARKED,30
+AZ13128573,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=S)N3C[C@@H](CCC3)N,7.9157181192323218255069150472991,0.3590720412895146,0.976197085,?,0E-13,,<0.006896905000446954,>8.161345756041768,"7.958607314841775, 8.236572006437063, >8.522878745280337, 8.443697499232712, 8.259637310505756, 7.546681659952962",0.13929035,6,7.546681659952962,>8.522878745280337,Active,0.0210144,7.677483005,7.677483005,0.203537606,1,7.677483005,7.677483005,22,<0.003,>8.522878745280337,,,,,,Active,0.408294,6.389027002114812,,0.037983091,7.420409694593381,0.483862751,1.304666673,UNMARKED,22
+AZ13248704,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCNC(=O)C,5.9218487392074310449174845416564,?,0E-15,?,0E-15,,2.0916,5.679521366842382,5.679521366842382,0.13929035,1,5.679521366842382,5.679521366842382,Active,0.66909,6.174515460895152,6.174515460895152,0.203537606,1,6.174515460895152,6.174515460895152,27,,,,,,,,,,,,>30,<4.522878745280337,0.494994094,1.304666673,UNMARKED,27
+AZ13248707,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCCCNC(=O)C(C)C,5.5165085049900879354822791356128,?,0E-14,0.021311894,0.03013957,,5.3549,5.271248635,5.271248635,0.13929035,1,5.271248635,5.271248635,Active,1.685854969088385,5.773179789636442,"5.788249574428624, 5.758110004844261",0.203537606,2,5.758110004844261,5.788249574428624,29,,,,,,,,,,,,>30,<4.522878745280337,0.501931155,1.304666673,UNMARKED,29
+AZ12850306,n1(ncc(c1)-c2nc(c(nc2)N)-c3[nH]c4c(n3)cncc4)C5CCN(CC5)C,7.1322517937015312838866520905867,0.086728747,0.122652971,0.039514876,0.055882474,,0.1316354055716014,6.880627284154342,"6.819300798703965, 6.941953769604718",0.13929035,2,6.819300798703965,6.941953769604718,Active,0.040450304,7.393078210457194,"7.365136973632328, 7.42101944728206",0.203537606,2,7.365136973632328,7.421019447,28,<0.007099530485384169,>8.148770371611800,0.2284,6.641303900426189,,,,,,,,23.12353448285967,4.635945782315444,0.512450926,1.304666673,UNMARKED,28
+AZ13115786,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NCc4ccc(cc4)CN,6.8319395508196008037771207455080,?,0E-14,0.01713776,0.024236453,,0.0807,7.093126465,7.093126465,0.13929035,1,7.093126465,7.093126465,Active,0.2628026854295823,6.580370201283907,"6.568251974845615, 6.5924884277221985",0.203537606,2,6.568251974845615,6.5924884277221985,31,0.0073,8.136677139879543,,,,,,Active;Not Active,>10,<5,,25.0876,4.600540883388897,0.512756264,1.304666673,UNMARKED,31
+AZ13436415,n41c(nnc1-c2nc3c(cc2)cccc3O)cccc4,5.3131434153068415326970352907665,?,0E-15,0.095179608,0.134604292,,8.7773,5.056639057605813,5.056639057605813,0.13929035,1,5.056639057605813,5.056639057605813,Active,2.614211505827331,5.582659278232999,"5.51535713232316, 5.649961424142838",0.203537606,2,5.515357132,5.649961424142838,20,,,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.526020221,1.304666673,UNMARKED,20
+AZ13246259,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)NCc4cnccc4,6.3972798191601576434095477452502,?,0E-15,0.1513654082135081,0.214063013,,0.7375,6.132237975349799,6.132237975349799,0.13929035,1,6.132237975349799,6.132237975349799,Active,0.2119448883554402,6.673777053197180,"6.780808559782021, 6.566745546612338",0.203537606,2,6.566745546612338,6.780808559782021,27,,,,,,,,,,,,>30,<4.522878745280337,0.541539078,1.304666673,UNMARKED,27
+AZ13224968,n1(ncc(c1)-c2nc(c(cc2)N)-c3[nH]c4c(n3)cncc4)C5CCN(CC5)C,6.9926650774270457944226109248120,?,0E-15,0.057270215,0.080992315,,0.0509,7.293282217663242,7.293282217663242,0.13929035,1,7.293282217663242,7.293282217663242,Active,0.197497279,6.704438883037552,"6.744935040733502, 6.663942725341601",0.203537606,2,6.663942725341601,6.744935040733502,28,<0.003,>8.522878745280337,,,,,,,,,,17.2523,4.763152998519839,0.588843335,1.304666673,UNMARKED,28
+AZ13438434,n41c(nnc1-c2nc3c(cc2)cccc3OCC(CO)(C)C)cccc4,6.4856673418756942695040379476268,?,0E-15,0.1870390031091974,0.2645130948897705,,0.6678,6.175353585281648,6.175353585281648,0.13929035,1,6.175353585281648,6.175353585281648,Active,0.1543211754944862,6.811574477245817,"6.6793179298009315, 6.943831024690702",0.203537606,2,6.6793179298009315,6.943831024690702,26,,,,,,,,Active,90.7794,4.042012692022232,,>30,<4.522878745280337,0.636220892,1.304666673,UNMARKED,26
+AZ13565223,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N5C[C@H]4N(CCC4)C(=O)C5,5.6421085900200917961910818121396,?,0E-15,?,0E-15,,4.7046,5.327477295760119,5.327477295760119,0.13929035,1,5.327477295760119,5.327477295760119,Active,1.05847,5.975321446590334,5.975321446590334,0.203537606,1,5.975321446590334,5.975321446590334,29,0.273,6.563837352959244,,,,,,,,,,>30,<4.522878745280337,0.647844151,1.304666673,UNMARKED,29
+AZ13571266,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N([C@@H]4C[C@@H](C4)CO)C,6.4934049189573395111096942855511,?,0E-15,?,0E-15,,0.6958,6.157515575588429,6.157515575588429,0.13929035,1,6.157515575588429,6.157515575588429,Active,0.142031,6.847616855197324,6.847616855197324,0.203537606,1,6.847616855197324,6.847616855197324,27,0.0673,7.171984935776023,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,0.69010128,1.304666673,UNMARKED,27
+AZ13233807,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4C[C@@H](CC4)N,7.3244244252157502117484000336844,?,0E-15,0.075626561,0.106952108,,0.019,7.721246399047171,7.721246399047171,0.13929035,1,7.721246399047171,7.721246399047171,Active,0.1127206471614673,6.947996526482738,"7.001472580572343, 6.894520472393132",0.203537606,2,6.894520472393132,7.001472580572343,31,<0.003,>8.522878745280337,,,,,,,,,,1.9527,5.709364473738455,0.773249873,1.304666673,UNMARKED,31
+AZ13115785,Clc1c(c(ccc1)/C=C/2\SC(=O)NC2=O)N3C[C@@H](CCC3)NCCCN,7.6337068937378056432407902320847,?,0E-15,0.5147799306700996,0.7280087595911365,,0.0091,8.040958607678906,8.040958607678906,0.13929035,1,8.040958607678906,8.040958607678906,Active,0.056613327,7.247081322350103,"6.883076942554535, 7.6110857021456715",0.203537606,2,6.883076942554535,7.6110857021456715,26,<0.003,>8.522878745280337,,,,,,,,,,0.6532,6.184953824,0.793877285,1.304666673,UNMARKED,26
+AZ13168506,S3/C(=C\c1c(ccc(c1)C(=O)N)N2C[C@@H](CCC2)N)/C(=O)NC3=O,6.5098586730804877120704077242408,?,0E-15,?,0E-15,,0.1022,6.990549104201306,6.990549104201306,0.13929035,1,6.990549104201306,6.990549104201306,Active,0.866519,6.062221910151807,6.062221910151807,0.203537606,1,6.062221910151807,6.062221910151807,24,0.015,7.823908740944319,,,,,,Active,6.78092,5.168711379316178,,0.2535,6.596022036330646,0.928327194,1.304666673,UNMARKED,24
+AZ13571209,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCN(CC4)CCOC,4.9875228787479786163316930469591,?,0E-15,?,0E-15,,>30,<4.522878745280337,<4.522878745280337,0.13929035,1,<4.522878745280337,<4.522878745280337,Not Active,>3.163,<5.499900808084277,<5.499900808084277,0.203537606,1,<5.499900808084277,<5.499900808084277,29,20.3694,4.691021763,,,,,,,,,,>30,<4.522878745280337,0.977022063,1.304666673,UNMARKED,29
+AZ13298375,N1(CCc2c1cccc2)c3nc(cnc3)-c4ccc(cc4)C(=O)O,5.4803589939655630303150246618316,?,0E-15,?,0,,9.8691,5.005722450456543,5.005722450456543,0.13929035,1,5.005722450456543,5.005722450456543,Not Active,>1,<6,<6,0.203537606,1,<6,<6,24,,,,,,,,Active,>100,<4,,28.1296,4.550836443413465,0.99427755,1.304666673,UNMARKED,24
+AZ13574066,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC[C@H]4CN(CC4)C,5.4903629020055850773474048764911,?,0E-15,?,0,,0.9358,6.028816959143839,6.028816959143839,0.13929035,1,6.028816959143839,6.028816959143839,Not Active,>10,<5,<5,0.203537606,1,<5,<5,27,0.1067,6.971835581,,,,,,Not Active,>31.63,<4.499900808084277,,>30,<4.522878745280337,1.028816959143839,1.304666673,UNMARKED,27
+AZ13571276,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)N4CCC(CC4)(C)C(=O)N,6.5238701907496130516506127605680,?,0E-15,?,0E-15,,1.0585,5.975309137644569,5.975309137644569,0.13929035,1,5.975309137644569,5.975309137644569,Active,0.0753717,7.122791689155794,7.122791689155794,0.203537606,1,7.122791689155794,7.122791689155794,29,0.0936,7.028724151261895,,,,,,,,,,>30,<4.522878745280337,1.147482551511225,1.304666673,UNMARKED,29
+AZ13565218,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OCc4cc(ncc4)N,5.6769679916626438753723959962372,?,0E-14,?,0E-15,,8.0355,5.094987095,5.094987095,0.13929035,1,5.094987095,5.094987095,Active,0.472687,6.325426341648643,6.325426341648643,0.203537606,1,6.325426341648643,6.325426341648643,28,0.214,6.669586226650809,,,,,,Not Active,>100,<4,,>30,<4.522878745280337,1.230439247077183,1.304666673,UNMARKED,28
+AZ13275625,n1(ncc2c1cc(cc2)NC(C)C)-c3nc(cnc3)OC,5.1154074290493998233841921319254,?,0E-15,?,0E-15,,>30,<4.522878745280337,"<4.522878745280337, <4.522878745280337",0.13929035,2,<4.522878745280337,<4.522878745280337,Active,1.63847,5.785561506038538,5.785561506038538,0.203537606,1,5.785561506038538,5.785561506038538,21,0.601,6.221125527997261,,,,,,,,,,>30,<4.522878745280337,1.262682760758201,1.304666673,UNMARKED,21
+AZ12910628,S3/C(=C\c1c(cc(c(c1)OC)OC)N2C[C@@H](CC2)NCCCN)/C(=O)NC3=O,6.8941331736564759324892293079756,?,0E-16,0.2396192725973874,0.338872825,,0.0237,7.625251653989896,7.6252516539898965,0.13929035,1,7.6252516539898965,7.6252516539898965,Active,0.5846349443669956,6.233115229874576,"6.402551642431177, 6.063678817317976",0.203537606,2,6.063678817317976,6.402551642431177,28,<0.003,>8.522878745280337,<0.003,>8.522878745280337,,,,Active;Not Active,>10,<5,,0.9722,6.012244383261477,1.392136424,1.304666673,UNMARKED,28
+AZ11887318,FC(F)(F)c1cc(ccc1)/C=C/2\SC(=O)NC2=O,6.0861644207137413076225129771046,0.035687219,0.05046935,?,0,,5.109422384,5.291628193708835,"5.316862868516993, 5.266393518900677",0.13929035,2,5.266393518900677,5.316862868516993,Not Active,>0.1,<7,<7,0.203537606,1,<7,<7,18,0.2197,6.658169943,,,A,53.1,4.274905478918531,Active,88.564,4.052742776742058,,>30,<4.522878745280337,1.708371806291165,1.304666673,UNMARKED,18
+AZ13224568,Fc1c(c(ccc1)F)-c2nc(c(cc2)N)C(=O)Nc3cnccc3CN4[C@@H](CCC4)CN,6.4540026929139813205438258592039,?,0E-15,0.1620139748013966,0.3676921272170511,,0.0283,7.548213564475709,7.548213564475709,0.13929035,1,7.548213564475709,7.548213564475709,Active,3.031015837979658,5.518411794305687,"5.3799889398412954, 5.434950695049615, 5.7476810670583465, 5.511026475273492",0.203537606,4,5.3799889398412954,5.7476810670583465,32,<0.003,>8.522878745280337,,,,,,Not Active,>100,<4,,3.4952,5.456527968298488,2.029801770170022,1.304666673,UNMARKED,32
\ No newline at end of file
diff --git a/tests/data/failed.csv b/tests/data/failed.csv
new file mode 100644
index 0000000..217f1b0
--- /dev/null
+++ b/tests/data/failed.csv
@@ -0,0 +1,187 @@
+Smiles,AZID,P_ACT
+[11CH3]Oc1ccc(cc1F)NC(=O)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5cccc(c5)F,GVK123731408,7.59
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H]([C@H](CC4)F)N,GVK121886942,10
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H]([C@H](CC4)F)N,GVK121797318,10
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H]([C@H](CC4)F)N,GVK121886942,6
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H](CC(C4)(F)F)N,GVK121887004,11.7
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H](CC(C4)(F)F)N,GVK121787687,11.7
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@@H](CC(C4)(F)F)N,GVK121887004,7.75
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N,GVK121886943,10.77
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N,GVK121787659,10.77
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N,GVK121886943,7.9
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H](CC(C4)(F)F)N,GVK121887005,11.22
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H](CC(C4)(F)F)N,GVK121787688,11.22
+[2H]C([2H])([2H])n1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H](CC(C4)(F)F)N,GVK121887005,7.87
+[2H]C([2H])([2H])O[C@@H]1CCN(CCC1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK121787686,10.87
+[2H]C([2H])([2H])O[C@@H]1CCN(CCC1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4ccccc4F)N,GVK121787685,10.26
+[2H]C([2H])([2H])O[C@@H]1CO[C@@H](CC[C@H]1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK122457204,9.87
+[2H]C([2H])([2H])O[C@@H]1CO[C@@H](CC[C@H]1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK122496266,9.87
+[2H]C([2H])([2H])O[C@H]1CO[C@H](CC[C@@H]1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK122457210,10.77
+[2H]C([2H])([2H])O[C@H]1CO[C@H](CC[C@@H]1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK122496272,10.77
+[2H]C([2H])([2H])OC1CCN(CCC1N)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N,GVK121886985,10.46
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+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5cc(c(cc5n4)OCCOC)F)C(F)(F)F)N,GVK121570363,9.57
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5cc(cc(c5n4)OC)F)C(F)(F)F)N,GVK121570283,9.59
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)C6CC6)C(F)(F)F)N,GVK121570288,9.54
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)c6cnn(c6)C)C(F)(F)F)N,GVK121570287,9.66
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)CCO)C(F)(F)F)N,GVK121570382,9.47
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)CCOC)C(F)(F)F)N,GVK121570365,9.44
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)OC)C(F)(F)F)N,GVK121570377,9.62
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)OCC(C)(C)O)C(F)(F)F)N,GVK121570362,9.74
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)OCCOC)C(F)(F)F)N,GVK121570325,9.41
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5cccc(c5n4)C6CC6)C(F)(F)F)N,GVK121570161,9.92
+C[C@@]1(CCN(C1)[C@@H](c2ccc3nnc(n3c2)c4ccc5cccc(c5n4)OC)C(F)(F)F)N,GVK121570282,9.49
+C[C@@]1(CCN(C1)[C@H](c2ccc3nnc(n3c2)c4c(cc5ccc(cc5n4)OCCOC)F)C(F)(F)F)N,GVK121570392,9.38
+C[C@@]1(CCN(C1)[C@H](c2ccc3nnc(n3c2)c4ccc5cc(cc(c5n4)OC)F)C(F)(F)F)N,GVK121570313,8.93
+C[C@@]1(CCN(C1)[C@H](c2ccc3nnc(n3c2)c4ccc5ccc(cc5n4)OCCOC)C(F)(F)F)N,GVK121570326,9.22
+C[C@@]1(CCN(C1)[C@H](c2ccc3nnc(n3c2)c4ccc5cccc(c5n4)C6CC6)C(F)(F)F)N,GVK121570162,9.96
+C[C@@]1(CCN(C1)[C@H](c2ccc3nnc(n3c2)c4ccc5cccc(c5n4)OC)C(F)(F)F)N,GVK121570311,8.75
+C[C@@]1(CCN(CC(C1)(F)F)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121797852,10.59
+C[C@@]1(CCN(CC(C1)(F)F)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121887094,10.59
+C[C@@]1(CCN(CC(C1)(F)F)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,CHEMBL3652035,10.59
+C[C@@]1(CCN(CC(C1)(F)F)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121887094,6
+C[C@@]1(CCN(CC[C@@H]1O)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121787641,9.7
+C[C@@]1(CCN(CC[C@@H]1O)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121886916,9.7
+C[C@@]1(CCN(CC[C@@H]1O)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,CHEMBL3648805,9.7
+C[C@@]1(CCN(CC[C@@H]1O)c2c(cnn2C)NC(=O)c3c(sc(n3)c4c(cccc4F)F)N)N,GVK121886916,5.64
+C[C@@]1(CNCCN(C1)c2cccc(n2)n3c4cc(ncc4cn3)c5cnn(c5)CC(F)(F)F)O,GVK122253632,8.79
+C[C@@]1(CNCCN(C1)c2cccc(n2)n3c4cc(ncc4cn3)c5cnn(c5)CC(F)(F)F)O,CHEMBL3930725,8.79
+C[C@@]1(CNCCN(C1)c2cccc(n2)n3c4cc(ncc4cn3)c5cnn(c5)CC(F)(F)F)OC,GVK122253658,9.12
+C[C@@]1(CNCCN(C1)c2cccc(n2)n3c4cc(ncc4cn3)c5cnn(c5)CC(F)(F)F)OC,CHEMBL3950820,9.12
+C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O,GVK124322565,8
+C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O,CHEMBL603469,6.7
+C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O,CHEMBL603469,6.7
+C[C@@]12[C@](CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O,GVK125499131,6.7
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@H]8O)N(C)C(=O)c9ccccc9)OC,CHEMBL1240703,5.74
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC,CHEMBL608533,6.25
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC,CHEMBL608533,6.25
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC,CHEMBL608533,6.25
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC,CHEMBL608533,4.69
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)CCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)N)OC,CHEMBL595546,5.7
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC,GVK124669208,8.89
+C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC,GVK3807502,8.85
\ No newline at end of file
diff --git a/tests/data/pim_60.pkl b/tests/data/pim_60.pkl
new file mode 100644
index 0000000..3f975b5
Binary files /dev/null and b/tests/data/pim_60.pkl differ
diff --git a/tests/data/reg_model.pkl b/tests/data/reg_model.pkl
new file mode 100644
index 0000000..c4e2843
Binary files /dev/null and b/tests/data/reg_model.pkl differ
diff --git a/tests/integration_tests.sh b/tests/integration_tests.sh
index b6c9ff4..83ae83b 100755
--- a/tests/integration_tests.sh
+++ b/tests/integration_tests.sh
@@ -1,3 +1,3 @@
 #!/bin/sh
-cd /opt/qptuna
+cd /opt/qsartuna
 /opt/poetry/bin/poetry run pytest -m "integration"
\ No newline at end of file
diff --git a/tests/test_explainability.py b/tests/test_explainability.py
index b979ce3..8f1d581 100644
--- a/tests/test_explainability.py
+++ b/tests/test_explainability.py
@@ -250,7 +250,7 @@ def optconfig_classification_chemprop(file_drd2_50, file_drd2_50_side_info):
         "optconfig_regression_chemprop",
     ],
 )
-def test_qptuna_explainability(file_drd2_50, shared_datadir, optconfig, request):
+def test_qsartuna_explainability(file_drd2_50, shared_datadir, optconfig, request):
     optconfig = request.getfixturevalue(optconfig)
     optconfig.set_cache()
 
diff --git a/tests/test_integration.py b/tests/test_integration.py
index 2894860..7ff2de6 100644
--- a/tests/test_integration.py
+++ b/tests/test_integration.py
@@ -380,7 +380,7 @@ def optconfig_prfc(file_drd2_50):
         "optconfig_calibration_rf",
     ],
 )
-def test_qptuna_integration(file_drd2_50, shared_datadir, optconfig, request):
+def test_qsartuna_integration(file_drd2_50, shared_datadir, optconfig, request):
     optconfig = request.getfixturevalue(optconfig)
     # optconfig.set_cache() Not setting cache to capture integration without cache test
 
diff --git a/tests/test_predict_from_smiles.py b/tests/test_predict_from_smiles.py
index dfd19af..6444cfc 100644
--- a/tests/test_predict_from_smiles.py
+++ b/tests/test_predict_from_smiles.py
@@ -9,7 +9,7 @@
 from optunaz.descriptors import ECFP, SmilesFromFile
 from optunaz.model_writer import (
     save_model,
-    QptunaModel,
+    QSARtunaModel,
     Predictor,
 )
 
@@ -42,7 +42,7 @@ def test1():
     descriptor = ECFP.new()
     m0 = Model()
     mode = ModelMode.REGRESSION
-    m = QptunaModel(m0, descriptor, mode)
+    m = QSARtunaModel(m0, descriptor, mode)
 
     smis = ["CCC"]
     assert m.predict_from_smiles(smis) == np.array([4])
diff --git a/tests/test_retrain.py b/tests/test_retrain.py
new file mode 100644
index 0000000..0898bad
--- /dev/null
+++ b/tests/test_retrain.py
@@ -0,0 +1,167 @@
+import json
+import os
+import sys
+import tempfile
+from unittest.mock import patch
+import pandas as pd
+import pytest
+from apischema import serialize, deserialize
+from optunaz import optbuild
+from optunaz.config import ModelMode, OptimizationDirection
+from optunaz.config.buildconfig import BuildConfig
+from optunaz.config.optconfig import (
+    OptimizationConfig,
+    ChemPropRegressor,
+    ChemPropRegressorPretrained
+)
+from optunaz.datareader import Dataset
+from optunaz.descriptors import SmilesFromFile
+from optunaz import predict
+
+
+@pytest.fixture
+def public_pim(shared_datadir):
+    return str(shared_datadir / "failed.csv")
+
+@pytest.fixture
+def az_pim(shared_datadir):
+    return str(shared_datadir / "failed.csv")
+
+@pytest.fixture
+def cp_60(shared_datadir,public_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Smiles",
+            response_column="P_ACT",
+            response_type="regression",
+            training_dataset_file=public_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=4,
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=2,
+            n_trials=1,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage1.sqlite")
+        ),
+    )
+
+
+@pytest.fixture
+def cp_4(shared_datadir,public_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Smiles",
+            response_column="P_ACT",
+            response_type="regression",
+            training_dataset_file=public_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=4,
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=2,
+            n_trials=1,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage2.sqlite")
+        ),
+    )
+
+
+@pytest.fixture
+def optconfig2(shared_datadir, public_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Smiles",
+            response_column="P_ACT",
+            response_type="regression",
+            training_dataset_file=public_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=4,
+            ),
+            ChemPropRegressorPretrained.new(
+                epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs(
+                    low=4, high=4, q=1),
+                pretrained_model=str(shared_datadir / "pim_60.pkl"),
+                frzn=['none','mpnn','mpnn_first_ffn','mpnn_last_ffn']
+            ),
+            ChemPropRegressorPretrained.new(
+                epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs(
+                    low=4, high=4, q=1),
+                pretrained_model=str(shared_datadir / "pim_4.pkl"),
+                frzn=['none', 'mpnn','mpnn_first_ffn','mpnn_last_ffn']
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=2,
+            n_trials=10,
+            n_startup_trials=10,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage1.sqlite")
+        ),
+    )
+
+
+def test_retrain_integration(public_pim, shared_datadir, cp_4, cp_60, optconfig2):
+
+    for cp, optconfig in [('4',cp_4), ('60',cp_60)]:
+        optconfig.set_cache()
+
+        with tempfile.NamedTemporaryFile(
+            mode="wt", delete=False, dir=shared_datadir, suffix=".json"
+        ) as optconfig_fp:
+            optconfig_fp.write(json.dumps(serialize(optconfig)))
+
+        testargs = [
+            "prog",
+            "--config",
+            str(optconfig_fp.name),
+            "--best-buildconfig-outpath",
+            str(shared_datadir / "buildconfig.json"),
+            "--merged-model-outpath",
+            str(shared_datadir / f"pim_{cp}.pkl"),
+        ]
+        with patch.object(sys, "argv", testargs):
+            optbuild.main()
+
+        os.unlink(optconfig_fp.name)
+
+    optconfig2.set_cache()
+
+    with tempfile.NamedTemporaryFile(
+        mode="wt", delete=False, dir=shared_datadir, suffix=".json"
+    ) as optconfig_fp:
+        optconfig_fp.write(json.dumps(serialize(optconfig2)))
+
+    testargs = [
+        "prog",
+        "--config",
+        str(optconfig_fp.name),
+        "--best-buildconfig-outpath",
+        str(shared_datadir / "buildconfig.json"),
+        "--best-model-outpath",
+        str(shared_datadir / "pim_best2.pkl"),
+        "--merged-model-outpath",
+        str(shared_datadir / "pim_merged2.pkl"),
+    ]
+    with patch.object(sys, "argv", testargs):
+        optbuild.main()
+
+    os.unlink(optconfig_fp.name)
+
+    with open(shared_datadir / "buildconfig.json", "rt") as fp:
+        buildconfig = deserialize(BuildConfig, json.load(fp))
+    assert buildconfig is not None
diff --git a/tests/test_retrain_full.py b/tests/test_retrain_full.py
new file mode 100644
index 0000000..fc81d65
--- /dev/null
+++ b/tests/test_retrain_full.py
@@ -0,0 +1,93 @@
+import json
+import os
+import sys
+import tempfile
+from unittest.mock import patch
+import pandas as pd
+import pytest
+from apischema import serialize, deserialize
+from optunaz import optbuild
+from optunaz.config import ModelMode, OptimizationDirection
+from optunaz.config.buildconfig import BuildConfig
+from optunaz.config.optconfig import (
+    OptimizationConfig,
+    ChemPropRegressor,
+    ChemPropRegressorPretrained
+)
+from optunaz.datareader import Dataset
+from optunaz.descriptors import SmilesFromFile
+from optunaz import predict
+from optunaz.utils.preprocessing.splitter import NoSplitting
+from optunaz.utils.preprocessing.deduplicator import KeepMedian
+
+@pytest.fixture
+def az_pim(shared_datadir):
+    return str(shared_datadir / "PIM1_AZ.csv")
+
+
+@pytest.fixture
+def main_optconfig(shared_datadir, az_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Structure",
+            response_column="gmean_pIC50",
+            response_type="regression",
+            training_dataset_file=az_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=30,
+            ),
+            ChemPropRegressorPretrained.new(
+                epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs(
+                    low=4, high=30, q=1),
+                pretrained_model=str(shared_datadir / "pim_60.pkl"),
+                frzn=['none','mpnn','mpnn_first_ffn','mpnn_last_ffn']
+            ),
+            ChemPropRegressorPretrained.new(
+                epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs(
+                    low=0, high=0, q=1),
+                pretrained_model=str(shared_datadir / "pim_60.pkl"),
+                frzn=['none']
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=5,
+            n_trials=15,
+            n_startup_trials=15,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage.sqlite")
+        ),
+    )
+
+
+def test_retrain_integration(az_pim, shared_datadir, main_optconfig):
+
+    main_optconfig.set_cache()
+
+    with tempfile.NamedTemporaryFile(
+        mode="wt", delete=False, dir=shared_datadir, suffix=".json"
+    ) as optconfig_fp:
+        optconfig_fp.write(json.dumps(serialize(main_optconfig)))
+
+    testargs = [
+        "prog",
+        "--config",
+        str(optconfig_fp.name),
+        "--best-buildconfig-outpath",
+        str(shared_datadir / "buildconfig.json"),
+        "--best-model-outpath",
+        str(shared_datadir / "pim_best2.pkl"),
+        "--merged-model-outpath",
+        str(shared_datadir / "pim_merged2.pkl"),
+    ]
+    with patch.object(sys, "argv", testargs):
+        optbuild.main()
+
+    os.unlink(optconfig_fp.name)
+
+    with open(shared_datadir / "buildconfig.json", "rt") as fp:
+        buildconfig = deserialize(BuildConfig, json.load(fp))
+    assert buildconfig is not None
diff --git a/tests/test_retrain_full2.py b/tests/test_retrain_full2.py
new file mode 100644
index 0000000..c765f31
--- /dev/null
+++ b/tests/test_retrain_full2.py
@@ -0,0 +1,137 @@
+import json
+import os
+import sys
+import tempfile
+from unittest.mock import patch
+import pandas as pd
+import pytest
+from apischema import serialize, deserialize
+from optunaz import optbuild
+from optunaz.config import ModelMode, OptimizationDirection
+from optunaz.config.buildconfig import BuildConfig
+from optunaz.config.optconfig import (
+    OptimizationConfig,
+    ChemPropRegressor,
+    ChemPropRegressorPretrained
+)
+from optunaz.datareader import Dataset
+from optunaz.descriptors import SmilesFromFile
+from optunaz import predict
+
+
+@pytest.fixture
+def public_pim(shared_datadir):
+    return str(shared_datadir / "PUBLIC_PIM.csv")
+
+@pytest.fixture
+def az_pim(shared_datadir):
+    return str(shared_datadir / "PIM1_AZ.csv")
+
+@pytest.fixture
+def cp_60(shared_datadir,public_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Smiles",
+            response_column="P_ACT",
+            response_type="regression",
+            training_dataset_file=public_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=60,
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=5,
+            n_trials=10,
+            n_startup_trials=10,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage1.sqlite")
+        ),
+    )
+
+
+@pytest.fixture
+def main_optconfig(shared_datadir, public_pim):
+    return OptimizationConfig(
+        data=Dataset(
+            input_column="Smiles",
+            response_column="P_ACT",
+            response_type="regression",
+            training_dataset_file=public_pim,
+        ),
+        descriptors=[SmilesFromFile.new()],
+        algorithms=[
+            ChemPropRegressor.new(
+                epochs=60,
+            ),
+            ChemPropRegressorPretrained.new(
+                epochs=ChemPropRegressorPretrained.Parameters.ChemPropParametersEpochs(
+                    low=4, high=60, q=1),
+                pretrained_model=str(shared_datadir / "pim_60.pkl"),
+                frzn=['none','mpnn','mpnn_first_ffn','mpnn_last_ffn']
+            ),
+        ],
+        settings=OptimizationConfig.Settings(
+            mode=ModelMode.REGRESSION,
+            cross_validation=5,
+            n_trials=15,
+            n_startup_trials=15,
+            direction=OptimizationDirection.MAXIMIZATION,
+            optuna_storage="sqlite:///" + str(shared_datadir / "optuna_storage1.sqlite")
+        ),
+    )
+
+
+def test_retrain_integration(public_pim, shared_datadir, cp_60, main_optconfig):
+
+    for cp, optconfig in [('60',cp_60)]:
+        optconfig.set_cache()
+
+        with tempfile.NamedTemporaryFile(
+            mode="wt", delete=False, dir=shared_datadir, suffix=".json"
+        ) as optconfig_fp:
+            optconfig_fp.write(json.dumps(serialize(optconfig)))
+
+        testargs = [
+            "prog",
+            "--config",
+            str(optconfig_fp.name),
+            "--best-buildconfig-outpath",
+            str(shared_datadir / "buildconfig.json"),
+            "--merged-model-outpath",
+            str(shared_datadir / f"pim_{cp}.pkl"),
+        ]
+        with patch.object(sys, "argv", testargs):
+            optbuild.main()
+
+        os.unlink(optconfig_fp.name)
+
+    main_optconfig.set_cache()
+
+    with tempfile.NamedTemporaryFile(
+        mode="wt", delete=False, dir=shared_datadir, suffix=".json"
+    ) as optconfig_fp:
+        optconfig_fp.write(json.dumps(serialize(main_optconfig)))
+
+    testargs = [
+        "prog",
+        "--config",
+        str(optconfig_fp.name),
+        "--best-buildconfig-outpath",
+        str(shared_datadir / "buildconfig.json"),
+        "--best-model-outpath",
+        str(shared_datadir / "pim_best2.pkl"),
+        "--merged-model-outpath",
+        str(shared_datadir / "pim_merged2.pkl"),
+    ]
+    with patch.object(sys, "argv", testargs):
+        optbuild.main()
+
+    os.unlink(optconfig_fp.name)
+
+    with open(shared_datadir / "buildconfig.json", "rt") as fp:
+        buildconfig = deserialize(BuildConfig, json.load(fp))
+    assert buildconfig is not None