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| { | |
| "cells": [ | |
| { | |
| "cell_type": "markdown", | |
| "id": "0ef1d44a", | |
| "metadata": {}, | |
| "source": [ | |
| "# Focus a _de novo_ model for Reinforcement Learning with the Reinvent prior\n", | |
| "\n", | |
| "This tutorial demonstrate how to focus a prior with transfer learning (RL) and use the new model for further reinforcement learning (RL). We will use the Reinvent prior (_de novo_ model).\n", | |
| "\n", | |
| "We assume you run this tutorial from within the `notebook/` directory of the repository." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 1, | |
| "id": "246dab4e", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "import os\n", | |
| "import shutil\n", | |
| "import re\n", | |
| "\n", | |
| "import pandas as pd\n", | |
| "import numpy as np\n", | |
| "import seaborn as sns\n", | |
| "import matplotlib.pyplot as plt\n", | |
| "\n", | |
| "import reinvent\n", | |
| "from reinvent.notebooks import load_tb_data, plot_scalars, get_image, create_mol_grid\n", | |
| "\n", | |
| "%load_ext tensorboard" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "2d57930a", | |
| "metadata": {}, | |
| "source": [ | |
| "## Set up the first RL run\n", | |
| "\n", | |
| "Here, we will train a prior to generate more \"drug-like\" compounds as compared to the starting prior which was trained n ChEMBL data.\n", | |
| "\n", | |
| "This is essentially the same setup as in the Reinvent_demo notebook." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 2, | |
| "id": "fd05502d", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "wd = \"/tmp/R4_notebooks_output\"\n", | |
| "wd = '/home/iwatobipen/dev/REINVENT4/notebooks/'\n", | |
| "#top = os.path.abspath(os.path.join(reinvent.__path__[0], \"..\"))\n", | |
| "#top" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "b8ec2846", | |
| "metadata": {}, | |
| "source": [ | |
| "### Delete existing working directory and create a new one\n", | |
| "\n", | |
| "If the working directory already exists, it will be reused" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 3, | |
| "id": "339d2051", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "'/tmp/R4_notebooks_output'" | |
| ] | |
| }, | |
| "execution_count": 3, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "if not os.path.isdir(wd):\n", | |
| " shutil.rmtree(wd, ignore_errors=True)\n", | |
| " os.mkdir(wd)\n", | |
| "\n", | |
| "os.chdir(wd)\n", | |
| "wd" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 3, | |
| "id": "d296ac49-476f-44c5-86ea-1db898177f1f", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "rpath = '/home/iwatobipen/dev/REINVENT4/notebooks/'" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "75b647ef", | |
| "metadata": {}, | |
| "source": [ | |
| "### Write config file" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 4, | |
| "id": "9bf409ad", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "prior_filename = os.path.abspath(os.path.join(reinvent.__path__[0], \"..\", \"priors\", \"reinvent.prior\"))\n", | |
| "prior_filename = os.path.abspath(os.path.join(rpath, \"..\", \"priors\", \"reinvent.prior\"))\n", | |
| "\n", | |
| "agent_filename = prior_filename\n", | |
| "\n", | |
| "stage1_checkpoint = \"stage1.chkpt\"\n", | |
| "\n", | |
| "stage1_parameters=f\"\"\"\n", | |
| "run_type = \"staged_learning\"\n", | |
| "device = \"cuda:0\"\n", | |
| "tb_logdir = \"tb_stage1\"\n", | |
| "json_out_config = \"_stage1.json\"\n", | |
| "\n", | |
| "[parameters]\n", | |
| "\n", | |
| "prior_file = \"{prior_filename}\"\n", | |
| "agent_file = \"{agent_filename}\"\n", | |
| "summary_csv_prefix = \"stage1\"\n", | |
| "\n", | |
| "batch_size = 100\n", | |
| "\n", | |
| "use_checkpoint = false\n", | |
| "\n", | |
| "[learning_strategy]\n", | |
| "\n", | |
| "type = \"dap\"\n", | |
| "sigma = 128\n", | |
| "rate = 0.0001\n", | |
| "\n", | |
| "[[stage]]\n", | |
| "\n", | |
| "max_score = 1.0\n", | |
| "max_steps = 300\n", | |
| "\n", | |
| "chkpt_file = \"{stage1_checkpoint}\"\n", | |
| "\n", | |
| "scoring_function.type = \"custom_product\"\n", | |
| "\n", | |
| "[stage.scoring]\n", | |
| "type = \"geometric_mean\"\n", | |
| "\n", | |
| "[[stage.scoring.component]]\n", | |
| "[stage.scoring.component.custom_alerts]\n", | |
| "\n", | |
| "[[stage.scoring.component.custom_alerts.endpoint]]\n", | |
| "name = \"Alerts\"\n", | |
| "\n", | |
| "params.smarts = [\n", | |
| " \"[*;r8]\",\n", | |
| " \"[*;r9]\",\n", | |
| " \"[*;r10]\",\n", | |
| " \"[*;r11]\",\n", | |
| " \"[*;r12]\",\n", | |
| " \"[*;r13]\",\n", | |
| " \"[*;r14]\",\n", | |
| " \"[*;r15]\",\n", | |
| " \"[*;r16]\",\n", | |
| " \"[*;r17]\",\n", | |
| " \"[#8][#8]\",\n", | |
| " \"[#6;+]\",\n", | |
| " \"[#16][#16]\",\n", | |
| " \"[#7;!n][S;!$(S(=O)=O)]\",\n", | |
| " \"[#7;!n][#7;!n]\",\n", | |
| " \"C#C\",\n", | |
| " \"C(=[O,S])[O,S]\",\n", | |
| " \"[#7;!n][C;!$(C(=[O,N])[N,O])][#16;!s]\",\n", | |
| " \"[#7;!n][C;!$(C(=[O,N])[N,O])][#7;!n]\",\n", | |
| " \"[#7;!n][C;!$(C(=[O,N])[N,O])][#8;!o]\",\n", | |
| " \"[#8;!o][C;!$(C(=[O,N])[N,O])][#16;!s]\",\n", | |
| " \"[#8;!o][C;!$(C(=[O,N])[N,O])][#8;!o]\",\n", | |
| " \"[#16;!s][C;!$(C(=[O,N])[N,O])][#16;!s]\"\n", | |
| "]\n", | |
| "\n", | |
| "[[stage.scoring.component]]\n", | |
| "[stage.scoring.component.QED]\n", | |
| "\n", | |
| "[[stage.scoring.component.QED.endpoint]]\n", | |
| "name = \"QED\"\n", | |
| "weight = 0.6\n", | |
| "\n", | |
| "\n", | |
| "[[stage.scoring.component]]\n", | |
| "[stage.scoring.component.NumAtomStereoCenters]\n", | |
| "\n", | |
| "[[stage.scoring.component.NumAtomStereoCenters.endpoint]]\n", | |
| "name = \"Stereo\"\n", | |
| "weight = 0.4\n", | |
| "\n", | |
| "transform.type = \"left_step\"\n", | |
| "transform.low = 0\n", | |
| "\"\"\"" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 5, | |
| "id": "bd880d7e-1c3e-43c6-bfda-f5cc7573fec0", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "/home/iwatobipen/dev/REINVENT4/notebooks\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "!pwd" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 6, | |
| "id": "62244012", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "stage1_config_filename = \"stage1.toml\"\n", | |
| "\n", | |
| "with open(stage1_config_filename, \"w\") as tf:\n", | |
| " tf.write(stage1_parameters)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "3cdc51a3", | |
| "metadata": {}, | |
| "source": [ | |
| "## Stage 1 Reinforcement Learning\n", | |
| "\n", | |
| "This run will take several minutes to finish and timings are provided at the end of the run. After the run the TensorBoard output can be used to inspect the results of the run" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 7, | |
| "id": "d1a548c2", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "shutil.rmtree(\"tb_stage1_0\", ignore_errors=True)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 8, | |
| "id": "c151b3dc", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "Failed to find the pandas get_adjustment() function to patch\n", | |
| "Failed to patch pandas - PandasTools will have limited functionality\n", | |
| "CPU times: user 1.02 s, sys: 161 ms, total: 1.18 s\n", | |
| "Wall time: 2min 1s\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "%%time\n", | |
| "!reinvent -l stage1.log $stage1_config_filename" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "108ef0f4", | |
| "metadata": {}, | |
| "source": [ | |
| "### Inspect results with TensorBoard\n", | |
| "\n", | |
| "TensorBoard needs to be started after REINVENT has finished." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 10, | |
| "id": "5b1a8bdb", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/html": [ | |
| "\n", | |
| " <iframe id=\"tensorboard-frame-851b9f47593115ad\" width=\"100%\" height=\"800\" frameborder=\"0\">\n", | |
| " </iframe>\n", | |
| " <script>\n", | |
| " (function() {\n", | |
| " const frame = document.getElementById(\"tensorboard-frame-851b9f47593115ad\");\n", | |
| " const url = new URL(\"/\", window.location);\n", | |
| " const port = 6007;\n", | |
| " if (port) {\n", | |
| " url.port = port;\n", | |
| " }\n", | |
| " frame.src = url;\n", | |
| " })();\n", | |
| " </script>\n", | |
| " " | |
| ], | |
| "text/plain": [ | |
| "<IPython.core.display.HTML object>" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "%tensorboard --bind_all --logdir ./tb_stage1_0" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "86fbd969", | |
| "metadata": {}, | |
| "source": [ | |
| "## Transfer Learning to focus the model\n", | |
| "\n", | |
| "The aim of focussing a model is to train the model to generate molecules more like the input examples. \"More-like\" here means that the loss is the mean NLL (negative log likelihood) of the molecule. This means that training will lead to lower NLLs of sequences as in the input SMILES." | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "c77e527d", | |
| "metadata": {}, | |
| "source": [ | |
| "### Prepare the data\n", | |
| "\n", | |
| "We use the known Tankyrase-2 binders from [BindingDB](https://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?tag=pol&submit=Search&target=tankyrase-2&polymerid=50006570,7858,9866)." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 11, | |
| "id": "1db01a68", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/html": [ | |
| "<div>\n", | |
| "<style scoped>\n", | |
| " .dataframe tbody tr th:only-of-type {\n", | |
| " vertical-align: middle;\n", | |
| " }\n", | |
| "\n", | |
| " .dataframe tbody tr th {\n", | |
| " vertical-align: top;\n", | |
| " }\n", | |
| "\n", | |
| " .dataframe thead th {\n", | |
| " text-align: right;\n", | |
| " }\n", | |
| "</style>\n", | |
| "<table border=\"1\" class=\"dataframe\">\n", | |
| " <thead>\n", | |
| " <tr style=\"text-align: right;\">\n", | |
| " <th></th>\n", | |
| " <th>SMILES</th>\n", | |
| " <th>exp (nM)</th>\n", | |
| " <th>exp_method</th>\n", | |
| " </tr>\n", | |
| " </thead>\n", | |
| " <tbody>\n", | |
| " <tr>\n", | |
| " <th>0</th>\n", | |
| " <td>O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C...</td>\n", | |
| " <td>0.0882</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>1</th>\n", | |
| " <td>Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3cccc...</td>\n", | |
| " <td>0.0982</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>2</th>\n", | |
| " <td>Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cc...</td>\n", | |
| " <td>0.100</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>3</th>\n", | |
| " <td>O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C...</td>\n", | |
| " <td>0.16</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>4</th>\n", | |
| " <td>COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)c...</td>\n", | |
| " <td>0.160</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>...</th>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>902</th>\n", | |
| " <td>Cn1c2ccccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O...</td>\n", | |
| " <td>17</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>903</th>\n", | |
| " <td>CC(Cc1cccc(c1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]...</td>\n", | |
| " <td>17.4</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>904</th>\n", | |
| " <td>O=c1[nH]nc2c3CCCc3[nH]c3cccc1c23</td>\n", | |
| " <td>17.5</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>905</th>\n", | |
| " <td>Clc1ccccc1-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccc...</td>\n", | |
| " <td>17.9</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>906</th>\n", | |
| " <td>O=C1Oc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1</td>\n", | |
| " <td>18</td>\n", | |
| " <td>IC50</td>\n", | |
| " </tr>\n", | |
| " </tbody>\n", | |
| "</table>\n", | |
| "<p>907 rows × 3 columns</p>\n", | |
| "</div>" | |
| ], | |
| "text/plain": [ | |
| " SMILES exp (nM) exp_method\n", | |
| "0 O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C... 0.0882 IC50\n", | |
| "1 Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3cccc... 0.0982 IC50\n", | |
| "2 Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cc... 0.100 IC50\n", | |
| "3 O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C... 0.16 IC50\n", | |
| "4 COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)c... 0.160 IC50\n", | |
| ".. ... ... ...\n", | |
| "902 Cn1c2ccccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O... 17 IC50\n", | |
| "903 CC(Cc1cccc(c1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]... 17.4 IC50\n", | |
| "904 O=c1[nH]nc2c3CCCc3[nH]c3cccc1c23 17.5 IC50\n", | |
| "905 Clc1ccccc1-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccc... 17.9 IC50\n", | |
| "906 O=C1Oc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1 18 IC50\n", | |
| "\n", | |
| "[907 rows x 3 columns]" | |
| ] | |
| }, | |
| "execution_count": 11, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "#bdb = pd.read_csv(f\"{top}/data/tnks2.csv\")\n", | |
| "bdb = pd.read_csv(f\"./data/tnks2.csv\")\n", | |
| "bdb" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "567e34f7", | |
| "metadata": {}, | |
| "source": [ | |
| "#### Clean data and extract \"good\" binders¶\n", | |
| "\n", | |
| "This is certainly a bit of a naive setup and is not meant to demonstrate the intricacies of data cleaning. The literature should be consulted for more information e.g. [Combining IC50 or Ki Values from Different Sources Is a Source of Significant Noise](https://doi.org/10.1021/acs.jcim.4c00049).\n", | |
| "\n", | |
| "Here we simply filter by all compounds with an IC50 smaller than 1 μm and discard everything else." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 12, | |
| "id": "c8411edc", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "(907, 850)" | |
| ] | |
| }, | |
| "execution_count": 12, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "clean = bdb[~bdb[\"exp (nM)\"].str.match(\"[<>]\")]\n", | |
| "clean = clean.astype({'exp (nM)': 'float'})\n", | |
| "len(bdb), len(clean)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 13, | |
| "id": "fb83ae3e", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "good = clean[clean[\"exp (nM)\"] < 1000]\n", | |
| "good = good[good[\"exp_method\"] != \"EC50\"]\n", | |
| "good = good[good[\"exp_method\"] != \"Kd\"]\n", | |
| "good = good.rename(columns={\"exp (nM)\": \"IC50\"})\n", | |
| "good = good.drop(columns=[\"exp_method\"])" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 14, | |
| "id": "837a34ec", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "application/vnd.jupyter.widget-view+json": { | |
| "model_id": "53f2bfb547ed446eb6c045e6394550a1", | |
| "version_major": 2, | |
| "version_minor": 0 | |
| }, | |
| "text/plain": [ | |
| "MolGridWidget()" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| }, | |
| { | |
| "data": { | |
| "text/html": [ | |
| "<style>\n", | |
| " /* Some CSS to integrate with Jupyter more cleanly */\n", | |
| " div.output_subarea {\n", | |
| " /* Undo an unfortunate max-width parameter\n", | |
| " that causes the output area to be too narrow\n", | |
| " on smaller screens. */\n", | |
| " max-width: none;\n", | |
| "\n", | |
| " /* Align the table with the content */\n", | |
| " padding: 0;\n", | |
| "\n", | |
| " /* Let it breathe */\n", | |
| " margin-top: 20px;\n", | |
| " }\n", | |
| "</style>\n", | |
| "\n", | |
| "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n", | |
| " \n", | |
| " \n", | |
| " allow=\"clipboard-write\"\n", | |
| " \n", | |
| " \n", | |
| " sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n", | |
| " \n", | |
| " srcdoc=\"\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "<html lang="en">\n", | |
| " <head>\n", | |
| " <meta charset="UTF-8" />\n", | |
| " <meta http-equiv="X-UA-Compatible" content="IE=edge" />\n", | |
| " <meta name="viewport" content="width=device-width, initial-scale=1.0" />\n", | |
| " <title>Document!</title>\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " <style>\n", | |
| " /**\n", | |
| " * General styling\n", | |
| " */\n", | |
| "body {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| "}\n", | |
| "h1,h2,h3,h4 {\n", | |
| " margin: 0 0 10px 0;\n", | |
| "}\n", | |
| "h1 {\n", | |
| " font-size: 26px;\n", | |
| "}\n", | |
| "h2 {\n", | |
| " font-size: 20px;\n", | |
| " font-weight: 400;\n", | |
| "}\n", | |
| "h3 {\n", | |
| "\tfont-size: 16px;\n", | |
| "}\n", | |
| "p {\n", | |
| " margin: 0 0 10px 0;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "/* Remove body margin inside iframe */\n", | |
| "body.m2g-inside-iframe {\n", | |
| " margin: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* In-cell text */\n", | |
| "#mols2grid .data:not(.data-img) {\n", | |
| " height: 16px;\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "/* Text truncation */\n", | |
| "#mols2grid .data {\n", | |
| " /* Break text into multiple lines (default for static)... */\n", | |
| " word-wrap: normal;\n", | |
| "\n", | |
| " /* ...or truncate it (default for interactive). */\n", | |
| " overflow: hidden;\n", | |
| " white-space: nowrap;\n", | |
| " text-overflow: ellipsis;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Popover\n", | |
| " * - - -\n", | |
| " * Note: this is a bootstrap variable which is not namespaced.\n", | |
| " * To avoid any contamination, we only style it when the\n", | |
| " * x-placement parameter is set.\n", | |
| " */\n", | |
| ".popover[x-placement] {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " background: white;\n", | |
| " border: solid 1px rgba(0,0,0,.2);\n", | |
| " font-size: 12px;\n", | |
| " padding: 10px;\n", | |
| " border-radius: 5px;\n", | |
| " box-shadow: 0 0 20px rgba(0,0,0,.15);\n", | |
| " user-select: none;\n", | |
| "}\n", | |
| ".popover[x-placement] h3 {\n", | |
| " margin: 0;\n", | |
| "}\n", | |
| ".popover[x-placement] .arrow {\n", | |
| " width: 10px;\n", | |
| " height: 10px;\n", | |
| " background: #fff;\n", | |
| " border: solid 1px rgba(0,0,0,.2);\n", | |
| " box-sizing: border-box;\n", | |
| " position: absolute;\n", | |
| " transform-origin: 5px 5px;\n", | |
| " clip-path: polygon(0 0, 100% 0, 100% 100%);\n", | |
| "}\n", | |
| ".popover[x-placement='left'] .arrow {\n", | |
| " transform: rotate(45deg);\n", | |
| " top: 50%;\n", | |
| " right: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='right'] .arrow {\n", | |
| " transform: rotate(-135deg);\n", | |
| " top: 50%;\n", | |
| " left: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='top'] .arrow {\n", | |
| " transform: rotate(135deg);\n", | |
| " left: 50%;\n", | |
| " bottom: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='bottom'] .arrow {\n", | |
| " transform: rotate(-45deg);\n", | |
| " left: 50%;\n", | |
| " top: -5px;\n", | |
| "}\n", | |
| " body {\n", | |
| " /* Colors */\n", | |
| " --m2g-black: rgba(0,0,0,.75);\n", | |
| " --m2g-black-soft: rgba(0,0,0,.35);\n", | |
| " --m2g-black-10: rgba(0,0,0,.1);\n", | |
| " --m2g-bg: #f6f6f6;\n", | |
| " --m2g-border: solid 1px rgba(0,0,0,0.2);\n", | |
| " --m2g-hl: #555; /* Highlight color */\n", | |
| " --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n", | |
| " --m2g-blue: #0f62fe;\n", | |
| " --m2g-blue-soft: rgba(15,98,254,.2);\n", | |
| "\n", | |
| " /* Icons */\n", | |
| " --m2g-icn-triangle: url('data:image/svg+xml;utf8,<svg width="20" fill="rgba(0,0,0,.75)" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg"><path d="M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z"/></svg>');\n", | |
| " --m2g-icn-triangle-white: url('data:image/svg+xml;utf8,<svg width="20" fill="white" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg"><path d="M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z"/></svg>');\n", | |
| " --m2g-icn-cb-white: url('data:image/svg+xml;utf8,<svg width="16" height="16" viewBox="0 0 16 16" fill="none" stroke="white" stroke-width="2.5" stroke-linecap="round" xmlns="http://www.w3.org/2000/svg"><path d="M4 7.65686L7 10.6569L12.6569 5.00001"/></svg>');\n", | |
| " \n", | |
| " /* Border radius */\n", | |
| " --m2g-br: 3px;\n", | |
| " --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n", | |
| " --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n", | |
| "\n", | |
| " /* Text */\n", | |
| " --m2g-fs: 14px; /* UI font-size */\n", | |
| " --m2g-fs-cell: 12px; /* Cell font-size */\n", | |
| "\n", | |
| " /* Transition speeds */\n", | |
| " --m2g-trans: 150ms;\n", | |
| "\n", | |
| " /* Layout */\n", | |
| " --m2g-h: 40px; /* Form element height */\n", | |
| "}\n", | |
| "\n", | |
| "/* Styling */\n", | |
| "#mols2grid {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " font-size: var(--m2g-fs);\n", | |
| "}\n", | |
| "\n", | |
| "/* Fixes */\n", | |
| "#mols2grid *,\n", | |
| "#mols2grid *::before,\n", | |
| "#mols2grid *::after {\n", | |
| " box-sizing: border-box;\n", | |
| " outline: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Functions section\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-functions {\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-row {\n", | |
| " flex: 0;\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "\n", | |
| "/* Individual elements don't scale */\n", | |
| "#mols2grid .m2g-functions .m2g-row > * {\n", | |
| " flex: 0 0;\n", | |
| " margin-right: 10px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-row:last-child > *:last-child {\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Row 1: pagination + gap + sort */\n", | |
| "#mols2grid .m2g-functions .m2g-row:first-child {\n", | |
| " flex: 1; /* Scale */\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-gap {\n", | |
| " /* The gap in between will scale, so the pagination\n", | |
| " stays on the left, while the rest moves to the right */\n", | |
| " flex: 1;\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Pagination\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid ul.m2g-pagination {\n", | |
| " /* Unset defaults */\n", | |
| " list-style-type: none;\n", | |
| " margin-block-start: 0;\n", | |
| " margin-block-end: 0;\n", | |
| " margin-inline-start: 0;\n", | |
| " margin-inline-end: 0;\n", | |
| " padding-inline-start: 0;\n", | |
| "\n", | |
| " /* Custom */\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li {\n", | |
| " background: var(--m2g-bg) ;\n", | |
| " border: var(--m2g-border);\n", | |
| " height: var(--m2g-h);\n", | |
| " min-width: calc(var(--m2g-h) + 1px);\n", | |
| " position: relative;\n", | |
| " user-select: none;\n", | |
| " \n", | |
| " /* Compensate for double border */\n", | |
| " margin-right: -1px;\n", | |
| " \n", | |
| " /* Center text */\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li:last-child {\n", | |
| " min-width: var(--m2g-h);\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li a {\n", | |
| " text-decoration: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " padding: 0 10px;\n", | |
| " width: 100%;\n", | |
| " height: var(--m2g-h);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " text-align: center;\n", | |
| " /* Compensate for border so there's no gap between click areas */\n", | |
| " margin: 0 -1px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Corner shape */\n", | |
| "#mols2grid ul.m2g-pagination li:first-child {\n", | |
| " border-radius: var(--m2g-br-l);\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li:last-child {\n", | |
| " border-radius: var(--m2g-br-r);\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid ul.m2g-pagination li:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| " z-index: 1;\n", | |
| "}\n", | |
| "\n", | |
| "/* Active state */\n", | |
| "#mols2grid ul.m2g-pagination li.active {\n", | |
| " background: var(--m2g-hl);\n", | |
| " z-index: 1;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li.active a {\n", | |
| " cursor: default;\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "\n", | |
| "/* Disabled sate */\n", | |
| "#mols2grid ul.m2g-pagination li.disabled a {\n", | |
| " cursor: default;\n", | |
| " color: rgba(0,0,0,.25);\n", | |
| " pointer-events: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Dropdowns\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid ::placeholder {\n", | |
| " color: var(--m2g-black-soft);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown {\n", | |
| " height: var(--m2g-h);\n", | |
| " background: var(--m2g-bg);\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " position: relative;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown select {\n", | |
| " -webkit-appearance: none;\n", | |
| " -moz-appearance: none;\n", | |
| " -ms-appearance: none;\n", | |
| " appearance: none;\n", | |
| " background: transparent;\n", | |
| " border: none;\n", | |
| " height: 100%;\n", | |
| " padding: 0 13px;\n", | |
| " min-width: 0;\n", | |
| " max-width: 250px;\n", | |
| " color: var(--m2g-black);\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "\n", | |
| "/* Icon */\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon {\n", | |
| " width: 30px;\n", | |
| " height: var(--m2g-h);\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " right: 0;\n", | |
| " pointer-events: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n", | |
| " fill: var(--m2g-black);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n", | |
| " stroke: var(--m2g-black);\n", | |
| "}\n", | |
| "\n", | |
| "/* Display */\n", | |
| "/* We hide the native select element because\n", | |
| " * it is limited in styling. Instead, we display\n", | |
| " * the selected value in a div. */\n", | |
| "#mols2grid .m2g-dropdown .m2g-display {\n", | |
| " position: absolute;\n", | |
| " left: 0;\n", | |
| " right: 0;\n", | |
| " top: 0;\n", | |
| " bottom: 0;\n", | |
| " pointer-events: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " padding: 0 25px 0 13px;\n", | |
| "\n", | |
| " /* Truncate dropdown text */\n", | |
| " white-space: nowrap;\n", | |
| "\ttext-overflow: ellipsis;\n", | |
| "\toverflow: hidden;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-dropdown:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Action dropdown\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions {\n", | |
| " width: var(--m2g-h);\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions select {\n", | |
| " opacity: 0;\n", | |
| " width: var(--m2g-h);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n", | |
| " width: var(--m2g-h);\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Sort dropdown\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort {\n", | |
| " flex: 0 0 200px;\n", | |
| " width: 200px; /* Needed in addition to flex-basis for small sizes! */\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " background: var(--m2g-bg);\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "\n", | |
| "/* Dropdown */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort select {\n", | |
| " flex: 1 1;\n", | |
| " opacity: 0;\n", | |
| " /* padding-right: 70px; Space for "Sort:" */\n", | |
| " box-sizing: border-box;\n", | |
| "}\n", | |
| "\n", | |
| "/* Sort order */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n", | |
| " background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n", | |
| " flex: 0 0 30px;\n", | |
| " height: 100%;\n", | |
| " border-left: var(--m2g-border);\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n", | |
| " transform: rotate(180deg);\n", | |
| " border-left: none;\n", | |
| " border-right: var(--m2g-border);\n", | |
| "}\n", | |
| "\n", | |
| "/* Display */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n", | |
| " right: 31px;\n", | |
| " padding-right: 13px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n", | |
| " content: 'Sort: ';\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n", | |
| " background-color: transparent;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Search bar\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-search-wrap {\n", | |
| " height: var(--m2g-h);\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: flex-end;\n", | |
| " background: var(--m2g-bg);\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: var(--m2g-br);\n", | |
| "}\n", | |
| "#mols2grid .m2g-searchbar {\n", | |
| " width: 170px;\n", | |
| " height: var(--m2g-h);\n", | |
| " padding: 0 13px;\n", | |
| " border: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " cursor: text;\n", | |
| " background: transparent;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-search-wrap:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "/* Option buttons */\n", | |
| "#mols2grid .m2g-search-options {\n", | |
| " font-size: 12px;\n", | |
| " display: flex;\n", | |
| " height: calc(1.5em + .75rem);\n", | |
| " line-height: calc(1.5em + .75rem);\n", | |
| " margin-right: 5px;\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " color: var(--m2g-black);\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option {\n", | |
| " background: var(--m2g-black-10);\n", | |
| " padding: 0 13px;\n", | |
| " cursor: default;\n", | |
| " user-select: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:first-child {\n", | |
| " border-radius: 2px 0 0 2px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:last-child {\n", | |
| " border-radius: 0 2px 2px 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option.sel {\n", | |
| " background: var(--m2g-hl);\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Grid\n", | |
| " */\n", | |
| "\n", | |
| "/* Container */\n", | |
| "#mols2grid .m2g-list {\n", | |
| " display: flex;\n", | |
| " flex-wrap: wrap;\n", | |
| " align-items: flex-start;\n", | |
| " justify-content: flex-start;\n", | |
| " padding: 1px; /* Compensate for negative padding on cell */\n", | |
| " user-select: none;\n", | |
| " margin: 0px;\n", | |
| " margin-top: 20px;\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " \n", | |
| "}\n", | |
| "\n", | |
| "/* Cell */\n", | |
| "#mols2grid .m2g-cell {\n", | |
| " border: 1px solid #cccccc;\n", | |
| " text-align: center;\n", | |
| " vertical-align: top;\n", | |
| " font-family: var(--font-family);\n", | |
| " padding: 10px;\n", | |
| " padding-top: max(10px, 20px);\n", | |
| " margin: -1px -1px 0 0;\n", | |
| " flex: 1 0 150px;\n", | |
| " position: relative;\n", | |
| " font-size: var(--m2g-fs-cell);\n", | |
| " cursor: pointer;\n", | |
| " color: var(--m2g-black);\n", | |
| " overflow: hidden;\n", | |
| " box-sizing: border-box;\n", | |
| " background-color: white;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell:focus {\n", | |
| " z-index: 1;\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "/* Phantom cells to maintain grid structure with less results */\n", | |
| "#mols2grid .m2g-cell.m2g-phantom {\n", | |
| " border: none;\n", | |
| " pointer-events: none;\n", | |
| " height: 0;\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Checkbox & ID */\n", | |
| "#mols2grid .m2g-cb-wrap {\n", | |
| " position: absolute;\n", | |
| " top: 3px;\n", | |
| " left: 3px;\n", | |
| " display: flex;\n", | |
| " border-radius: 2px;\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " padding: 3px;\n", | |
| " padding-right: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n", | |
| " display: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n", | |
| "\twidth: 16px;\n", | |
| "\theight: 16px;\n", | |
| "\tbox-sizing: border-box;\n", | |
| "\tbackground: #fff;\n", | |
| "\tborder: var(--m2g-border);\n", | |
| "\tborder-radius: 2px;\n", | |
| " margin-right: 5px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n", | |
| " border: none;\n", | |
| " background-color: var(--m2g-blue);\n", | |
| " background-image: var(--m2g-icn-cb-white);\n", | |
| "}\n", | |
| "#mols2grid .m2g-tooltip {\n", | |
| " /* This is a div spanning full cell size where the\n", | |
| " tooltip is rendered around, because you can't attach\n", | |
| " it to the parent due to list.js limitation. */\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " position: absolute;\n", | |
| " left: 0;\n", | |
| " top: 0;\n", | |
| " z-index: -1;\n", | |
| " pointer-events: none;\n", | |
| " opacity: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell:has(:checked) {\n", | |
| " background: #ffd !important; /* Overrides user-set background color */\n", | |
| "}\n", | |
| "#mols2grid .data-mols2grid-id-display {\n", | |
| " font-size: var(--m2g-fs-cell);\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n", | |
| " padding: 0 5px 0 5px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap .data-name-display {\n", | |
| " font-size: var(--m2g-fs);\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Info + callback button wrap (28px high) */\n", | |
| "#mols2grid .m2g-cell-actions {\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " right: 0;\n", | |
| " display: flex;\n", | |
| " flex-direction: row;\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " \n", | |
| " /* background: yellow; */\n", | |
| "}\n", | |
| "\n", | |
| "/* Info button */\n", | |
| "#mols2grid .m2g-info {\n", | |
| " width: 28px;\n", | |
| " height: 28px;\n", | |
| " border-radius: 2px;\n", | |
| " line-height: 28px;\n", | |
| " font-size: min(14px, 12px);\n", | |
| " font-family: Georgia, serif;\n", | |
| " font-style: italic;\n", | |
| " padding: 0;\n", | |
| " text-align: center;\n", | |
| "}\n", | |
| "#mols2grid .m2g-keep-tooltip .m2g-info {\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n", | |
| " content: 'i';\n", | |
| " width: 18px;\n", | |
| " height: 18px;\n", | |
| " line-height: 18px;\n", | |
| " background: var(--m2g-hl);\n", | |
| " position: absolute;\n", | |
| " left: 5px;\n", | |
| " top: 5px;\n", | |
| " border-radius: 9px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Callback button */\n", | |
| "#mols2grid .m2g-callback {\n", | |
| " width: 28px;\n", | |
| " height: 28px;\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-callback::after {\n", | |
| " content: '';\n", | |
| " display: block;\n", | |
| " width: 16px;\n", | |
| " height: 16px;\n", | |
| " margin: 6px;\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: 2px;\n", | |
| " background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n", | |
| " transform: rotate(-90deg);\n", | |
| "}\n", | |
| "\n", | |
| "/* Image */\n", | |
| "#mols2grid .m2g-cell .data-img {\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell img,\n", | |
| "#mols2grid .m2g-cell svg {\n", | |
| " max-width: 100%;\n", | |
| " height: auto;\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell svg > rect:first-child {\n", | |
| " /* Remove the SVG background */\n", | |
| " fill: transparent !important;\n", | |
| "}\n", | |
| "\n", | |
| "/* Text below image */\n", | |
| ".m2g-copy-blink {\n", | |
| " animation: m2g-blink var(--m2g-trans) 3;\n", | |
| "}\n", | |
| "@keyframes m2g-blink {\n", | |
| " 0% {\n", | |
| " opacity: 1;\n", | |
| " }\n", | |
| " 49% {\n", | |
| " opacity: 1;\n", | |
| " }\n", | |
| " 50% {\n", | |
| " opacity: 0;\n", | |
| " }\n", | |
| " 100% {\n", | |
| " opacity: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* Copyable text */\n", | |
| ".copy-me {\n", | |
| " position: relative;\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Modal popup\n", | |
| " * - - -\n", | |
| " * Triggered by make_popup_callback()\n", | |
| " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n", | |
| " */\n", | |
| "\n", | |
| "/* Container */\n", | |
| "#m2g-modal-container {\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| " background: var(--m2g-black-10);\n", | |
| " position: fixed;\n", | |
| " top: 0;\n", | |
| " left: 0;\n", | |
| " z-index: 1;\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " \n", | |
| " /* Transition */\n", | |
| " opacity: 0;\n", | |
| " transition: opacity var(--m2g-trans) linear;\n", | |
| "}\n", | |
| "\n", | |
| "/* Modal */\n", | |
| "#m2g-modal {\n", | |
| " background: #fff;\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " box-shadow: 0 0 30px var(--m2g-black-10);\n", | |
| " padding: 20px;\n", | |
| " position: relative;\n", | |
| " max-width: calc(100% - 80px);\n", | |
| " max-height: calc(100% - 80px);\n", | |
| " display: flex;\n", | |
| " flex-direction: column;\n", | |
| " min-width: 26px;\n", | |
| "\n", | |
| " /* Transition */\n", | |
| " opacity: 0;\n", | |
| " transform: translate(0, 5px);\n", | |
| " transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header {\n", | |
| " flex: 0 0 26px;\n", | |
| " margin-bottom: 10px;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header h2 {\n", | |
| " margin-bottom: 0;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header h2 + p {\n", | |
| " font-size: 15px;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-body {\n", | |
| " flex: 1;\n", | |
| " position: relative;\n", | |
| "}\n", | |
| "\n", | |
| "/* Transition */\n", | |
| "#m2g-modal-container.show {\n", | |
| " opacity: 1;\n", | |
| "}\n", | |
| "#m2g-modal-container.show #m2g-modal {\n", | |
| " opacity: 1;\n", | |
| " transform: translate(0, 0);\n", | |
| "}\n", | |
| "\n", | |
| "/* Header + close btn */\n", | |
| "#m2g-modal h2 {\n", | |
| " line-height: 26px;\n", | |
| " padding-right: 40px;\n", | |
| " text-transform: capitalize;\n", | |
| "}\n", | |
| "#m2g-modal h3 {\n", | |
| " \n", | |
| "}\n", | |
| "#m2g-modal button.close {\n", | |
| " background: transparent;\n", | |
| " padding: 0;\n", | |
| " color: var(--m2g-black);\n", | |
| " font-size: 1.5rem;\n", | |
| " width: 40px;\n", | |
| " height: 40px;\n", | |
| " position: absolute;\n", | |
| " top: 13px;\n", | |
| " right: 13px;\n", | |
| " border: none;\n", | |
| "}\n", | |
| "\n", | |
| "/* Image */\n", | |
| "#m2g-modal .svg-wrap svg {\n", | |
| " max-width: 100%;\n", | |
| " margin-bottom: 20px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Separator */\n", | |
| "hr {\n", | |
| " width: 100%;\n", | |
| " height: 1px;\n", | |
| " background: #ddd;\n", | |
| " margin: 15px 0;\n", | |
| " border: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Hover states\n", | |
| " */\n", | |
| "@media (hover:hover) {\n", | |
| " /* Pagination */\n", | |
| " #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n", | |
| " background: #f0f0f0;\n", | |
| " z-index: 1;\n", | |
| " }\n", | |
| " #mols2grid ul.m2g-pagination li.active + li:hover {\n", | |
| " /* Keeping the hover border consiistent */\n", | |
| " margin-left: 1px;\n", | |
| " border-left: none;\n", | |
| " min-width: 40px;\n", | |
| " }\n", | |
| "\n", | |
| " /* Dropdowns & search */\n", | |
| " #mols2grid .m2g-dropdown:not(:focus-within):hover,\n", | |
| " #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n", | |
| " #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n", | |
| " background-color: #f0f0f0;\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n", | |
| " background: #fff;\n", | |
| " border-color: rgba(0,0,0,.3);\n", | |
| " }\n", | |
| " /* Hocus pocus to have separate hover states for dropdown and arrow */\n", | |
| " #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n", | |
| " background-color: transparent;\n", | |
| " }\n", | |
| "\n", | |
| " /* Search options */\n", | |
| " #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n", | |
| " background: rgba(0,0,0,.15);\n", | |
| " }\n", | |
| "\n", | |
| " /* Grid */\n", | |
| " /* Note: this is in an ::after pseudo element, so the transparent\n", | |
| " hover color plays nice with the cell background color. */\n", | |
| " #mols2grid .m2g-cell:hover::after {\n", | |
| " content: '';\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " left: 0;\n", | |
| " background-color: rgba(0,0,0,0.05);\n", | |
| " pointer-events: none;\n", | |
| " }\n", | |
| "\n", | |
| " /* info button */\n", | |
| " #mols2grid .m2g-info:hover::before {\n", | |
| " content: 'i';\n", | |
| " color: #fff;\n", | |
| " width: 18px;\n", | |
| " height: 18px;\n", | |
| " line-height: 18px;\n", | |
| " background: var(--m2g-hl);\n", | |
| " position: absolute;\n", | |
| " left: 5px;\n", | |
| " top: 5px;\n", | |
| " border-radius: 9px;\n", | |
| " }\n", | |
| " \n", | |
| " /* Callback button */\n", | |
| " #mols2grid .m2g-callback:hover::after {\n", | |
| " background-color: var(--m2g-black);\n", | |
| " background-image: var(--m2g-icn-triangle-white);\n", | |
| " border-color: transparent;\n", | |
| " }\n", | |
| "\n", | |
| " /* Copyable text */\n", | |
| " .copy-me:hover {\n", | |
| " text-decoration: underline;\n", | |
| " text-decoration-color: var(--m2g-blue);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Responsive behavior.\n", | |
| " * - - -\n", | |
| " * Note: container queries won't work in older browsers,\n", | |
| " * but this is purely aesthetical behavior so that's ok.\n", | |
| " * https://caniuse.com/css-container-queries\n", | |
| " */\n", | |
| "\n", | |
| "/* This sets the msg-list div as reference container */\n", | |
| "#mols2grid {\n", | |
| " container-type: inline-size;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Functions section\n", | |
| " */\n", | |
| "\n", | |
| "/* When there's not enough space to put everything in one row, we break it into two.\n", | |
| " * - - -\n", | |
| " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n", | |
| " * Buffer required because the button width inside the search depends on the font.\n", | |
| " */\n", | |
| "@container (max-width: 870px) {\n", | |
| " #mols2grid .m2g-functions {\n", | |
| " flex-direction: column-reverse;\n", | |
| " gap: 10px;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-row:last-child {\n", | |
| " justify-content: flex-end;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n", | |
| " margin-right: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for pagination + sort on one row,\n", | |
| " * we reduce the sort drodpwon width.\n", | |
| " */\n", | |
| "@container (max-width: 500px) {\n", | |
| " #mols2grid .m2g-functions .m2g-sort {\n", | |
| " width: 80px;\n", | |
| " flex-basis: 80px;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-sort .m2g-display {\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " padding-right: 0;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n", | |
| " content: 'Sort';\n", | |
| " font-size: var(--m2g-fs);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for pagination + reduced sort on one row,\n", | |
| " * we reduce the pagination width.\n", | |
| " */\n", | |
| "@container (max-width: 500px) {\n", | |
| " /* We're overriding min-width from different\n", | |
| " locations, including responsive rules */\n", | |
| " #mols2grid ul.m2g-pagination li,\n", | |
| " #mols2grid ul.m2g-pagination li:last-child,\n", | |
| " #mols2grid ul.m2g-pagination li.active + li:hover {\n", | |
| " min-width: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for searchbar + menu\n", | |
| " * we scale down the searchbar to fit the container.\n", | |
| " */\n", | |
| "@container (max-width: 370px) {\n", | |
| " #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n", | |
| " flex: 1;\n", | |
| " }\n", | |
| " #mols2grid .m2g-searchbar {\n", | |
| " width: calc(100% - 50px);\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options {\n", | |
| " width: 50px;\n", | |
| " }\n", | |
| "\n", | |
| " /* Collapse options in T/M buttons */\n", | |
| " #mols2grid .m2g-search-options .m2g-option {\n", | |
| " width: 25px;\n", | |
| " text-align: center;\n", | |
| " padding: 0;\n", | |
| " overflow: hidden;\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options .m2g-option:first-child::before {\n", | |
| " content: 'T\\A'\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options .m2g-option:last-child::before {\n", | |
| " content: 'S\\A'\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Grid\n", | |
| " */\n", | |
| "\n", | |
| "/* When there's room for 5 columns, fall back to 4 */\n", | |
| "@container (min-width: 599px) and (max-width: 899px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 4);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's room for 7-11 columns, fall back to 6 */\n", | |
| "@container (min-width: 899px) and (max-width: 1799px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 6);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's room for 13+ columns, fall back to 12 */\n", | |
| "@container (min-width: 1799px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 12);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| " /* Custom CSS */\n", | |
| " \n", | |
| " </style>\n", | |
| " <script src="https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js"></script>\n", | |
| "<script src="https://code.jquery.com/jquery-3.6.0.min.js" integrity="sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=" crossorigin="anonymous"></script>\n", | |
| "<script src="https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js"></script>\n", | |
| " <script>\n", | |
| " // Set iframe height to fit content.\n", | |
| " function fitIframe(iframe) {\n", | |
| " // Ignore when there's no iframe\n", | |
| " if (!iframe) return\n", | |
| "\n", | |
| " // Only fit height when no specific height was given.\n", | |
| " if (iframe.getAttribute('height')) return;\n", | |
| "\n", | |
| " // Initial fit + refit whenever the window width changes.\n", | |
| " _fit()\n", | |
| " $(window).on('resize', function() {\n", | |
| " if (window.innerWidth != window.prevInnerWidth) {\n", | |
| " window.prevInnerWidth = window.innerWidth\n", | |
| " _fit();\n", | |
| " }\n", | |
| " })\n", | |
| "\n", | |
| " // Fit iframe height to content height.\n", | |
| " function _fit() {\n", | |
| " var height = iframe.contentDocument.body.scrollHeight + 18 + 'px';\n", | |
| " iframe.style.height = height;\n", | |
| " }\n", | |
| " }\n", | |
| "</script>\n", | |
| "\n", | |
| "<!-- prettier-ignore -->\n", | |
| "<script src="https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js" integrity="sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns" crossorigin="anonymous"></script>\n", | |
| " \n", | |
| " <!-- Custom header -->\n", | |
| " \n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " </head>\n", | |
| " <body class="m2g-inside-iframe">\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " <div id="mols2grid" class="grid-default">\n", | |
| " <!-- Pagination & search -->\n", | |
| " <div class="m2g-functions">\n", | |
| " \n", | |
| " <div class="m2g-row">\n", | |
| " <!-- Pagination -->\n", | |
| " <ul class="m2g-pagination" class="d-flex"></ul>\n", | |
| " <div class="m2g-gap"></div>\n", | |
| "\n", | |
| " <!-- Sort dropdown -->\n", | |
| " <div class="m2g-dropdown m2g-sort">\n", | |
| " <select>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="mols2grid-id" selected>Index</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-SMILES">SMILES</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-IC50">IC50</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " </select>\n", | |
| " <div class="m2g-order"></div>\n", | |
| " <div class="m2g-display">\n", | |
| " Index\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " <div class="m2g-row">\n", | |
| " <!-- Search bar -->\n", | |
| " <div class="m2g-search-wrap">\n", | |
| " <input\n", | |
| " type="text"\n", | |
| " class="m2g-searchbar form-control"\n", | |
| " placeholder="Search"\n", | |
| " aria-label="Search"\n", | |
| " aria-describedby="basic-addon1"\n", | |
| " />\n", | |
| " <div class="m2g-search-options">\n", | |
| " <div class="m2g-option m2g-search-text sel">Text</div>\n", | |
| " <div class="m2g-option m2g-search-smarts">SMARTS</div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| "\n", | |
| " <!-- Action dropdown -->\n", | |
| " <div class="m2g-dropdown m2g-actions">\n", | |
| " <select>\n", | |
| " <option hidden>-</option>\n", | |
| " <option value="select-all">Select all</option>\n", | |
| " <option value="select-matching">Select matching</option>\n", | |
| " <option value="unselect-all">Unselect all</option>\n", | |
| " <option value="invert">Invert</option>\n", | |
| " <option value="copy">Copy to clipboard</option>\n", | |
| " <option value="save-smiles">Save SMILES</option>\n", | |
| " <option value="save-csv">Save CSV</option>\n", | |
| " </select>\n", | |
| " <div class="m2g-icon">\n", | |
| " <svg width="20" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg">\n", | |
| " <path d="M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z"/>\n", | |
| " </svg>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| "\n", | |
| " <!-- Grid -->\n", | |
| " \n", | |
| " <div class="m2g-list"><div class="m2g-cell" data-mols2grid-id="0" tabindex="0"><div class="m2g-cb-wrap"><div class="m2g-cb"></div><div class="data-mols2grid-id-display"></div></div><div class="m2g-cell-actions"><div class="m2g-info">i</div></div><a class="data data-img"></a><div class="data data-SMILES" style="display: none;"></div><div class="data data-IC50" style="display: none;"></div><div class="m2g-tooltip" data-toggle="popover" data-content="."></div></div></div>\n", | |
| " </div>\n", | |
| " <script>\n", | |
| " // list.js\n", | |
| "var listObj = new List('mols2grid', {\n", | |
| " listClass: 'm2g-list',\n", | |
| " valueNames: [{data: ['mols2grid-id']}, 'data-IC50', 'data-SMILES', 'data-mols2grid-id', 'data-img', 'data-mols2grid-id-display', {attr: 'data-content', name: 'm2g-tooltip'}],\n", | |
| " item: '<div class="m2g-cell" data-mols2grid-id="0" tabindex="0"><div class="m2g-cb-wrap"><div class="m2g-cb"></div><div class="data-mols2grid-id-display"></div></div><div class="m2g-cell-actions"><div class="m2g-info">i</div></div><a class="data data-img"></a><div class="data data-SMILES" style="display: none;"></div><div class="data data-IC50" style="display: none;"></div><div class="m2g-tooltip" data-toggle="popover" data-content="."></div></div>',\n", | |
| " page: 24,\n", | |
| " pagination: {\n", | |
| " paginationClass: "m2g-pagination",\n", | |
| " item: '<li class="page-item"><a class="page page-link" href="#" onclick="event.preventDefault()"></a></li>',\n", | |
| " innerWindow: 1,\n", | |
| " outerWindow: 1,\n", | |
| " },\n", | |
| "});\n", | |
| "listObj.remove("mols2grid-id", "0");\n", | |
| "listObj.add([{"data-IC50": 0.0882, "data-SMILES": "O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccccn1", "mols2grid-id": 0, "data-img": null, "data-mols2grid-id-display": 0, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.0882</span>"}, {"data-IC50": 0.0982, "data-SMILES": "Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)cc1", "mols2grid-id": 1, "data-img": null, "data-mols2grid-id-display": 1, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.0982</span>"}, {"data-IC50": 0.1, "data-SMILES": "Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O", "mols2grid-id": 2, "data-img": null, "data-mols2grid-id-display": 2, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.1</span>"}, {"data-IC50": 0.16, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1ncc(o1)-c1ccccc1", "mols2grid-id": 3, "data-img": null, "data-mols2grid-id-display": 3, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1ncc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.16</span>"}, {"data-IC50": 0.16, "data-SMILES": "COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1", "mols2grid-id": 4, "data-img": null, "data-mols2grid-id-display": 4, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.16</span>"}, {"data-IC50": 0.17, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1", "mols2grid-id": 5, "data-img": null, "data-mols2grid-id-display": 5, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.17</span>"}, {"data-IC50": 0.179, "data-SMILES": "Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 6, "data-img": null, "data-mols2grid-id-display": 6, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.179</span>"}, {"data-IC50": 0.18, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2c(C)ccc2c(=O)[nH]1", "mols2grid-id": 7, "data-img": null, "data-mols2grid-id-display": 7, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2c(C)ccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.18</span>"}, {"data-IC50": 0.19, "data-SMILES": "CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cnn(C)c2c1)c1ccc(cc1)C(O)=O", "mols2grid-id": 8, "data-img": null, "data-mols2grid-id-display": 8, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cnn(C)c2c1)c1ccc(cc1)C(O)=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.19</span>"}, {"data-IC50": 0.19, "data-SMILES": "C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 9, "data-img": null, "data-mols2grid-id-display": 9, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.19</span>"}, {"data-IC50": 0.19, "data-SMILES": "COc1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CCCc1nc2c(C)scc2c(=O)[nH]1", "mols2grid-id": 10, "data-img": null, "data-mols2grid-id-display": 10, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CCCc1nc2c(C)scc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.19</span>"}, {"data-IC50": 0.191, "data-SMILES": "COc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 11, "data-img": null, "data-mols2grid-id-display": 11, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.191</span>"}, {"data-IC50": 0.193, "data-SMILES": "FC(F)(F)c1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1", "mols2grid-id": 12, "data-img": null, "data-mols2grid-id-display": 12, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)(F)c1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.193</span>"}, {"data-IC50": 0.196, "data-SMILES": "Fc1ccc(cc1Cl)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 13, "data-img": null, "data-mols2grid-id-display": 13, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1Cl)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.196</span>"}, {"data-IC50": 0.2, "data-SMILES": "C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 14, "data-img": null, "data-mols2grid-id-display": 14, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.2</span>"}, {"data-IC50": 0.2, "data-SMILES": "O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12", "mols2grid-id": 15, "data-img": null, "data-mols2grid-id-display": 15, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.2</span>"}, {"data-IC50": 0.206, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2cccc(C#N)c2[nH]c1=O", "mols2grid-id": 16, "data-img": null, "data-mols2grid-id-display": 16, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2cccc(C#N)c2[nH]c1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.206</span>"}, {"data-IC50": 0.21, "data-SMILES": "Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1cc2ccccc2c(=O)[nH]1", "mols2grid-id": 17, "data-img": null, "data-mols2grid-id-display": 17, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1cc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.21</span>"}, {"data-IC50": 0.22, "data-SMILES": "C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 18, "data-img": null, "data-mols2grid-id-display": 18, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.22</span>"}, {"data-IC50": 0.227, "data-SMILES": "Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1", "mols2grid-id": 19, "data-img": null, "data-mols2grid-id-display": 19, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.227</span>"}, {"data-IC50": 0.237, "data-SMILES": "Fc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 20, "data-img": null, "data-mols2grid-id-display": 20, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.237</span>"}, {"data-IC50": 0.24, "data-SMILES": "C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1cc2ccccc2c(=O)[nH]1", "mols2grid-id": 21, "data-img": null, "data-mols2grid-id-display": 21, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1cc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.24</span>"}, {"data-IC50": 0.25, "data-SMILES": "CC(C)(CC(=O)N1CCC(CC1)C(=O)c1ccc(cc1)C(O)=O)Cc1cc2ccccc2c(=O)[nH]1", "mols2grid-id": 22, "data-img": null, "data-mols2grid-id-display": 22, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(CC(=O)N1CCC(CC1)C(=O)c1ccc(cc1)C(O)=O)Cc1cc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.25</span>"}, {"data-IC50": 0.25, "data-SMILES": "CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2c(nn(C)c2c1)C(O)=O)c1ccc(OC)cc1", "mols2grid-id": 23, "data-img": null, "data-mols2grid-id-display": 23, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2c(nn(C)c2c1)C(O)=O)c1ccc(OC)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.25</span>"}, {"data-IC50": 0.26, "data-SMILES": "CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cc(C(O)=O)n(C)c2c1)c1ccc(OC)cc1", "mols2grid-id": 24, "data-img": null, "data-mols2grid-id-display": 24, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cc(C(O)=O)n(C)c2c1)c1ccc(OC)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">0.26</span>"}, {"data-IC50": 0.264, "data-SMILES": "Clc1cccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)c1", "mols2grid-id": 25, "data-img": null, "data-mols2grid-id-display": 25, "m2g-tooltip": "<strong>SMILES</strong>: <span 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class=\\"copy-me\\">19.0</span>"}, {"data-IC50": 19.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O", "mols2grid-id": 61, "data-img": null, "data-mols2grid-id-display": 61, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">19.0</span>"}, {"data-IC50": 19.1, "data-SMILES": "COc1cc(OC)nc(CC(C)(C#N)c2ccc3c4CCCCc4c(=O)[nH]c3c2)n1", "mols2grid-id": 62, "data-img": null, "data-mols2grid-id-display": 62, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cc(OC)nc(CC(C)(C#N)c2ccc3c4CCCCc4c(=O)[nH]c3c2)n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">19.1</span>"}, {"data-IC50": 19.5, "data-SMILES": "CC(Cc1cccc(F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 63, "data-img": null, "data-mols2grid-id-display": 63, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">19.5</span>"}, {"data-IC50": 19.6, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cc2F)CC1", "mols2grid-id": 64, "data-img": null, "data-mols2grid-id-display": 64, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cc2F)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">19.6</span>"}, {"data-IC50": 20.0, "data-SMILES": "Cc1cccc2n(Cc3cccc(Cl)c3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12", "mols2grid-id": 65, "data-img": null, "data-mols2grid-id-display": 65, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2n(Cc3cccc(Cl)c3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">20.0</span>"}, {"data-IC50": 20.0, "data-SMILES": 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class=\\"copy-me\\">24.0</span>"}, {"data-IC50": 24.5, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2F)CC1", "mols2grid-id": 95, "data-img": null, "data-mols2grid-id-display": 95, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2F)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">24.5</span>"}, {"data-IC50": 25.0, "data-SMILES": "Cc1cccc2n(Cc3ccccc3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12", "mols2grid-id": 96, "data-img": null, "data-mols2grid-id-display": 96, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2n(Cc3ccccc3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">25.0</span>"}, {"data-IC50": 25.0, "data-SMILES": "Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccnnc3)c(=O)c12", "mols2grid-id": 97, "data-img": null, "data-mols2grid-id-display": 97, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccnnc3)c(=O)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">25.0</span>"}, {"data-IC50": 25.0, "data-SMILES": "Cc1cccc(Cn2c3cccc(C)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N", "mols2grid-id": 98, "data-img": null, "data-mols2grid-id-display": 98, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc(Cn2c3cccc(C)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">25.0</span>"}, {"data-IC50": 25.0, "data-SMILES": "O=C1Nc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1", "mols2grid-id": 99, "data-img": null, "data-mols2grid-id-display": 99, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C1Nc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">25.0</span>"}, {"data-IC50": 25.0, "data-SMILES": 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"data-mols2grid-id-display": 105, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)-c1cnc(N)c(c1)-c1ncccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">25.9</span>"}, {"data-IC50": 26.0, "data-SMILES": "OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12", "mols2grid-id": 106, "data-img": null, "data-mols2grid-id-display": 106, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">26.0</span>"}, {"data-IC50": 26.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)c(C)c(=O)[nH]2)C1=O", "mols2grid-id": 107, "data-img": null, "data-mols2grid-id-display": 107, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)c(C)c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">26.0</span>"}, {"data-IC50": 26.6, "data-SMILES": "COc1cccnc1CN1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1", "mols2grid-id": 108, "data-img": null, "data-mols2grid-id-display": 108, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccnc1CN1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">26.6</span>"}, {"data-IC50": 27.0, "data-SMILES": "O=C1Nc2cccc(C#N)c2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1", "mols2grid-id": 109, "data-img": null, "data-mols2grid-id-display": 109, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C1Nc2cccc(C#N)c2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">27.0</span>"}, {"data-IC50": 27.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2cc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 110, "data-img": null, "data-mols2grid-id-display": 110, "m2g-tooltip": "<strong>SMILES</strong>: <span 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"m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@](Cc1ccccc1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">33.1</span>"}, {"data-IC50": 33.9, "data-SMILES": "C[C@@](Cc1cccc(F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 140, "data-img": null, "data-mols2grid-id-display": 140, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@](Cc1cccc(F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">33.9</span>"}, {"data-IC50": 34.0, "data-SMILES": "Cn1c2cc(ccc2n([C@H]2C[C@@H](C2)c2nnc(-c3ccncn3)n2-c2ccccc2Cl)c1=O)C#N", "mols2grid-id": 141, "data-img": null, "data-mols2grid-id-display": 141, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1c2cc(ccc2n([C@H]2C[C@@H](C2)c2nnc(-c3ccncn3)n2-c2ccccc2Cl)c1=O)C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">34.0</span>"}, {"data-IC50": 34.7, "data-SMILES": 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class=\\"copy-me\\">Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3cnn(C)c3)c(=O)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">40.0</span>"}, {"data-IC50": 40.0, "data-SMILES": "O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3ccccc3c2=O)CC1", "mols2grid-id": 164, "data-img": null, "data-mols2grid-id-display": 164, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3ccccc3c2=O)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">40.0</span>"}, {"data-IC50": 40.0, "data-SMILES": "COc1cccc(c1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1", "mols2grid-id": 165, "data-img": null, "data-mols2grid-id-display": 165, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc(c1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">40.0</span>"}, {"data-IC50": 40.0, "data-SMILES": 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class=\\"copy-me\\">CC(C)(O)c1ccc(cc1)-c1nc2c(F)ccc(F)c2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">40.0</span>"}, {"data-IC50": 40.7, "data-SMILES": "CC(Cc1cccc(CO)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 169, "data-img": null, "data-mols2grid-id-display": 169, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(CO)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">40.7</span>"}, {"data-IC50": 41.0, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccccc1", "mols2grid-id": 170, "data-img": null, "data-mols2grid-id-display": 170, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">41.0</span>"}, {"data-IC50": 42.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccnc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 171, "data-img": null, "data-mols2grid-id-display": 171, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccnc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">42.0</span>"}, {"data-IC50": 42.0, "data-SMILES": "COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1", "mols2grid-id": 172, "data-img": null, "data-mols2grid-id-display": 172, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)-n1c(C)nnc1SCc1nc(no1)-c1ccc(OC)c(OC)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">42.0</span>"}, {"data-IC50": 42.7, "data-SMILES": "Cn1c(CC(C)(C#N)c2ccc3c4CCCCc4c(=O)[nH]c3c2)nc2ccccc12", "mols2grid-id": 173, "data-img": null, "data-mols2grid-id-display": 173, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1c(CC(C)(C#N)c2ccc3c4CCCCc4c(=O)[nH]c3c2)nc2ccccc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">42.7</span>"}, {"data-IC50": 42.7, "data-SMILES": 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class=\\"copy-me\\">43.0</span>"}, {"data-IC50": 43.0, "data-SMILES": "CS(=O)(=O)c1ccc(nc1)-c1nnc(SCc2nnc(o2)-c2ccc(Cl)cc2)n1-c1ccccc1Cl", "mols2grid-id": 177, "data-img": null, "data-mols2grid-id-display": 177, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CS(=O)(=O)c1ccc(nc1)-c1nnc(SCc2nnc(o2)-c2ccc(Cl)cc2)n1-c1ccccc1Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">43.0</span>"}, {"data-IC50": 43.0, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccc(CN)cc1", "mols2grid-id": 178, "data-img": null, "data-mols2grid-id-display": 178, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccc(CN)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">43.0</span>"}, {"data-IC50": 43.0, "data-SMILES": "O=C(CN1CCC(CC1)C(=O)c1ccc2OCOc2c1)NCc1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 179, "data-img": null, "data-mols2grid-id-display": 179, "m2g-tooltip": "<strong>SMILES</strong>: <span 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"data-mols2grid-id-display": 182, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccc(CNC(=O)OCc2ccccc2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">44.0</span>"}, {"data-IC50": 44.0, "data-SMILES": "Cc1ccc(cc1)-c1nc2c(O)cccc2c(=O)[nH]1", "mols2grid-id": 183, "data-img": null, "data-mols2grid-id-display": 183, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1ccc(cc1)-c1nc2c(O)cccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">44.0</span>"}, {"data-IC50": 44.0, "data-SMILES": "Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CCC(C)(C)c1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 184, "data-img": null, "data-mols2grid-id-display": 184, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CCC(C)(C)c1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">44.0</span>"}, {"data-IC50": 45.0, "data-SMILES": 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class=\\"copy-me\\">COc1ccc(cc1)-c1nc(O)c2ccccc2n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">52.0</span>"}, {"data-IC50": 52.3, "data-SMILES": "O=C(CCS(=O)c1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 201, "data-img": null, "data-mols2grid-id-display": 201, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCS(=O)c1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">52.3</span>"}, {"data-IC50": 52.5, "data-SMILES": "Cn1c2cc(Cl)ccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1=O", "mols2grid-id": 202, "data-img": null, "data-mols2grid-id-display": 202, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1c2cc(Cl)ccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">52.5</span>"}, {"data-IC50": 52.5, "data-SMILES": "CC(Cc1cccc(Cl)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 203, "data-img": null, "data-mols2grid-id-display": 203, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(Cl)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">52.5</span>"}, {"data-IC50": 52.5, "data-SMILES": "CC(CCOc1ccc(cc1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 204, "data-img": null, "data-mols2grid-id-display": 204, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(CCOc1ccc(cc1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">52.5</span>"}, {"data-IC50": 53.0, "data-SMILES": "CCc1cc(=O)[nH]c(CN2CCC(N3CCC(CC3)C(=O)c3ccc(OC)cc3)C2=O)n1", "mols2grid-id": 205, "data-img": null, "data-mols2grid-id-display": 205, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCc1cc(=O)[nH]c(CN2CCC(N3CCC(CC3)C(=O)c3ccc(OC)cc3)C2=O)n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">53.0</span>"}, {"data-IC50": 53.0, "data-SMILES": "CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1", "mols2grid-id": 206, "data-img": null, "data-mols2grid-id-display": 206, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">53.0</span>"}, {"data-IC50": 54.0, "data-SMILES": "COc1cc(ccn1)-c1nnc(\\\\C=C\\\\c2nnc(-c3ccc(cn3)S(C)(=O)=O)n2-c2ccccc2Cl)o1", "mols2grid-id": 207, "data-img": null, "data-mols2grid-id-display": 207, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cc(ccn1)-c1nnc(\\\\C=C\\\\c2nnc(-c3ccc(cn3)S(C)(=O)=O)n2-c2ccccc2Cl)o1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">54.0</span>"}, {"data-IC50": 54.0, "data-SMILES": "Clc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 208, "data-img": null, "data-mols2grid-id-display": 208, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">54.0</span>"}, {"data-IC50": 56.0, "data-SMILES": "O=C(Nc1cccc2cccnc12)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O", "mols2grid-id": 209, "data-img": null, "data-mols2grid-id-display": 209, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(Nc1cccc2cccnc12)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">56.0</span>"}, {"data-IC50": 56.0, "data-SMILES": "O=C(Nc1cccc2cccnc12)c1ccc(cc1)C1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O", "mols2grid-id": 210, "data-img": null, "data-mols2grid-id-display": 210, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(Nc1cccc2cccnc12)c1ccc(cc1)C1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">56.0</span>"}, {"data-IC50": 57.0, "data-SMILES": "CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1", "mols2grid-id": 211, "data-img": null, "data-mols2grid-id-display": 211, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">57.0</span>"}, {"data-IC50": 58.9, "data-SMILES": "CC(Cc1cccc(OC(F)(F)F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 212, "data-img": null, "data-mols2grid-id-display": 212, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(OC(F)(F)F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">58.9</span>"}, {"data-IC50": 59.0, "data-SMILES": "Oc1nc(nc2CCCCc12)N1CCN(CC1)c1ccccc1", "mols2grid-id": 213, "data-img": null, "data-mols2grid-id-display": 213, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Oc1nc(nc2CCCCc12)N1CCN(CC1)c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">59.0</span>"}, {"data-IC50": 60.0, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)c1noc2ccccc12", 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"data-SMILES": "Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c2c1C", "mols2grid-id": 230, "data-img": null, "data-mols2grid-id-display": 230, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c2c1C</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">79.0</span>"}, {"data-IC50": 80.0, "data-SMILES": "Cc1ccc(cc1)-c1nc2c3ccccc3sc2c(=O)[nH]1", "mols2grid-id": 231, "data-img": null, "data-mols2grid-id-display": 231, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1ccc(cc1)-c1nc2c3ccccc3sc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">80.0</span>"}, {"data-IC50": 80.0, "data-SMILES": "CC(C)C1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O", "mols2grid-id": 232, "data-img": null, "data-mols2grid-id-display": 232, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)C1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">80.0</span>"}, {"data-IC50": 81.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2cccc(Cl)c2C#N)C1=O", "mols2grid-id": 233, "data-img": null, "data-mols2grid-id-display": 233, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2cccc(Cl)c2C#N)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">81.0</span>"}, {"data-IC50": 81.3, "data-SMILES": "Clc1ccccc1-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 234, "data-img": null, "data-mols2grid-id-display": 234, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccccc1-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">81.3</span>"}, {"data-IC50": 81.5, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(C)cn2)CC1", "mols2grid-id": 235, "data-img": null, "data-mols2grid-id-display": 235, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(C)cn2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">81.5</span>"}, {"data-IC50": 83.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccsc3c(=O)[nH]2)C1=O", "mols2grid-id": 236, "data-img": null, "data-mols2grid-id-display": 236, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccsc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">83.0</span>"}, {"data-IC50": 85.0, "data-SMILES": "COc1ccccc1C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 237, "data-img": null, "data-mols2grid-id-display": 237, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccccc1C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">85.0</span>"}, {"data-IC50": 85.1, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(Cl)cn2)CC1", "mols2grid-id": 238, "data-img": null, "data-mols2grid-id-display": 238, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(Cl)cn2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">85.1</span>"}, {"data-IC50": 85.1, "data-SMILES": "Fc1ccc(cc1)-c1nnc(o1)C1CCN(CC1)C(=O)CCSCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 239, "data-img": null, "data-mols2grid-id-display": 239, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)-c1nnc(o1)C1CCN(CC1)C(=O)CCSCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">85.1</span>"}, {"data-IC50": 86.0, "data-SMILES": "Oc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1", "mols2grid-id": 240, "data-img": null, "data-mols2grid-id-display": 240, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Oc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">86.0</span>"}, {"data-IC50": 87.0, "data-SMILES": "COc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F", "mols2grid-id": 241, "data-img": null, "data-mols2grid-id-display": 241, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">87.0</span>"}, {"data-IC50": 89.0, "data-SMILES": "COc1ccc(cc1)-c1nnc(o1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 242, "data-img": null, "data-mols2grid-id-display": 242, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)-c1nnc(o1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">89.0</span>"}, {"data-IC50": 93.0, "data-SMILES": "Fc1ccccc1-n1c(nnc1-c1cnccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1", "mols2grid-id": 243, "data-img": null, "data-mols2grid-id-display": 243, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccccc1-n1c(nnc1-c1cnccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">93.0</span>"}, {"data-IC50": 93.0, "data-SMILES": "CC(C)C1Cc2[nH]c(=O)c3cccnc3c2CO1", "mols2grid-id": 244, "data-img": null, "data-mols2grid-id-display": 244, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)C1Cc2[nH]c(=O)c3cccnc3c2CO1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">93.0</span>"}, {"data-IC50": 99.0, "data-SMILES": "O=C(CCc1nc2ncccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 245, "data-img": null, "data-mols2grid-id-display": 245, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ncccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">99.0</span>"}, {"data-IC50": 99.8, "data-SMILES": "O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1cccc(c1)C#N", "mols2grid-id": 246, "data-img": null, "data-mols2grid-id-display": 246, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1cccc(c1)C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">99.8</span>"}, {"data-IC50": 100.0, "data-SMILES": "Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c2c1C", "mols2grid-id": 247, "data-img": null, "data-mols2grid-id-display": 247, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c2c1C</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">100.0</span>"}, {"data-IC50": 100.0, "data-SMILES": "Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@H](CC3)C(O)=O)c(=O)c12", "mols2grid-id": 248, "data-img": null, "data-mols2grid-id-display": 248, "m2g-tooltip": "<strong>SMILES</strong>: <span 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251, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CN1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1)N1CCC2(CC1)CC(=O)c1ccccc1O2</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">103.0</span>"}, {"data-IC50": 106.0, "data-SMILES": "COc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1", "mols2grid-id": 252, "data-img": null, "data-mols2grid-id-display": 252, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">106.0</span>"}, {"data-IC50": 107.0, "data-SMILES": "Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1", "mols2grid-id": 253, "data-img": null, "data-mols2grid-id-display": 253, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">107.0</span>"}, {"data-IC50": 110.0, "data-SMILES": 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class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2cc3CCOCc3c(=O)o2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">133.0</span>"}, {"data-IC50": 134.0, "data-SMILES": "CN1CCCc2c1cc([nH]c2=O)-c1ccc(Cl)cc1", "mols2grid-id": 268, "data-img": null, "data-mols2grid-id-display": 268, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1cc([nH]c2=O)-c1ccc(Cl)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">134.0</span>"}, {"data-IC50": 137.0, "data-SMILES": "Fc1ccccc1-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 269, "data-img": null, "data-mols2grid-id-display": 269, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccccc1-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">137.0</span>"}, {"data-IC50": 137.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)cc(=O)[nH]2)C1=O", "mols2grid-id": 270, "data-img": null, "data-mols2grid-id-display": 270, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)cc(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">137.0</span>"}, {"data-IC50": 138.0, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C1)OCc1ccccc1", "mols2grid-id": 271, "data-img": null, "data-mols2grid-id-display": 271, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](C1)OCc1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">138.0</span>"}, {"data-IC50": 138.0, "data-SMILES": "COc1ccc2c(c1)c1ccsc1[nH]c2=O", "mols2grid-id": 272, "data-img": null, "data-mols2grid-id-display": 272, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc2c(c1)c1ccsc1[nH]c2=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">138.0</span>"}, {"data-IC50": 140.0, "data-SMILES": "O=c1[nH]nc2CCCc3[nH]c4cccc1c4c23", "mols2grid-id": 273, "data-img": null, "data-mols2grid-id-display": 273, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2CCCc3[nH]c4cccc1c4c23</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">140.0</span>"}, {"data-IC50": 140.0, "data-SMILES": "C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34", "mols2grid-id": 274, "data-img": null, "data-mols2grid-id-display": 274, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">140.0</span>"}, {"data-IC50": 140.0, "data-SMILES": "O=c1cc(oc2ccccc12)-c1ccccc1", "mols2grid-id": 275, "data-img": null, "data-mols2grid-id-display": 275, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1cc(oc2ccccc12)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">140.0</span>"}, {"data-IC50": 141.0, "data-SMILES": 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class=\\"copy-me\\">CC1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">143.0</span>"}, {"data-IC50": 148.0, "data-SMILES": "COc1ccc(cc1)N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 279, "data-img": null, "data-mols2grid-id-display": 279, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">148.0</span>"}, {"data-IC50": 150.0, "data-SMILES": "O=c1[nH]nc2CCCc3n(CCN4CCCC4)c4cccc1c4c23", "mols2grid-id": 280, "data-img": null, "data-mols2grid-id-display": 280, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2CCCc3n(CCN4CCCC4)c4cccc1c4c23</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">150.0</span>"}, {"data-IC50": 150.0, "data-SMILES": "CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1", "mols2grid-id": 281, "data-img": null, "data-mols2grid-id-display": 281, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">150.0</span>"}, {"data-IC50": 152.0, "data-SMILES": "Clc1ccc(OCc2nnc(o2)C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1", "mols2grid-id": 282, "data-img": null, "data-mols2grid-id-display": 282, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(OCc2nnc(o2)C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">152.0</span>"}, {"data-IC50": 154.0, "data-SMILES": "O=c1[nH]nc2CCCCc3[nH]c4cccc1c4c23", "mols2grid-id": 283, "data-img": null, "data-mols2grid-id-display": 283, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2CCCCc3[nH]c4cccc1c4c23</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">154.0</span>"}, {"data-IC50": 160.0, "data-SMILES": "O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1", "mols2grid-id": 284, "data-img": null, "data-mols2grid-id-display": 284, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">160.0</span>"}, {"data-IC50": 164.0, "data-SMILES": "O=c1[nH]nc2CC(Cc3[nH]c4cccc1c4c23)c1ccccc1", "mols2grid-id": 285, "data-img": null, "data-mols2grid-id-display": 285, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2CC(Cc3[nH]c4cccc1c4c23)c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">164.0</span>"}, {"data-IC50": 167.0, "data-SMILES": "COc1cccc2c1nc([nH]c2=O)-c1ccc(C)cc1", "mols2grid-id": 286, "data-img": null, "data-mols2grid-id-display": 286, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc2c1nc([nH]c2=O)-c1ccc(C)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">167.0</span>"}, {"data-IC50": 170.0, "data-SMILES": "Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1", "mols2grid-id": 287, "data-img": null, "data-mols2grid-id-display": 287, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">170.0</span>"}, {"data-IC50": 170.0, "data-SMILES": "O=C(CN1CCC(CC1)c1nnc(o1)-c1ccccc1)NCc1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 288, "data-img": null, "data-mols2grid-id-display": 288, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CN1CCC(CC1)c1nnc(o1)-c1ccccc1)NCc1nc2CCOCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">170.0</span>"}, {"data-IC50": 171.0, "data-SMILES": "Fc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1", "mols2grid-id": 289, "data-img": null, "data-mols2grid-id-display": 289, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1</span><br><strong>IC50</strong>: <span 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<span class=\\"copy-me\\">Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccccc2[nH]c1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">200.0</span>"}, {"data-IC50": 203.0, "data-SMILES": "CC1(C)Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O", "mols2grid-id": 307, "data-img": null, "data-mols2grid-id-display": 307, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC1(C)Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">203.0</span>"}, {"data-IC50": 203.0, "data-SMILES": "O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1cnccn1", "mols2grid-id": 308, "data-img": null, "data-mols2grid-id-display": 308, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1cnccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">203.0</span>"}, {"data-IC50": 206.0, "data-SMILES": "COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O", "mols2grid-id": 309, "data-img": null, "data-mols2grid-id-display": 309, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">206.0</span>"}, {"data-IC50": 206.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccncc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 310, "data-img": null, "data-mols2grid-id-display": 310, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccncc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">206.0</span>"}, {"data-IC50": 218.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O", "mols2grid-id": 311, "data-img": null, "data-mols2grid-id-display": 311, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">218.0</span>"}, {"data-IC50": 218.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(CCC2NC(=O)C3=C(CCOC3)N2)C1=O", "mols2grid-id": 312, "data-img": null, "data-mols2grid-id-display": 312, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(CCC2NC(=O)C3=C(CCOC3)N2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">218.0</span>"}, {"data-IC50": 219.0, "data-SMILES": "Nc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1", "mols2grid-id": 313, "data-img": null, "data-mols2grid-id-display": 313, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Nc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">219.0</span>"}, {"data-IC50": 220.0, "data-SMILES": "Fc1ccccc1-n1c(nnc1-c1ccccc1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1", "mols2grid-id": 314, "data-img": null, "data-mols2grid-id-display": 314, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccccc1-n1c(nnc1-c1ccccc1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">220.0</span>"}, {"data-IC50": 230.0, "data-SMILES": "CC(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1", "mols2grid-id": 315, "data-img": null, "data-mols2grid-id-display": 315, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">230.0</span>"}, {"data-IC50": 244.0, "data-SMILES": "Clc1cccc2CN(CCc12)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 316, "data-img": null, "data-mols2grid-id-display": 316, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1cccc2CN(CCc12)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">244.0</span>"}, {"data-IC50": 251.0, "data-SMILES": 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class=\\"copy-me\\">O=C1NC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">258.0</span>"}, {"data-IC50": 259.0, "data-SMILES": "[O-][N+](=O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 320, "data-img": null, "data-mols2grid-id-display": 320, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">[O-][N+](=O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">259.0</span>"}, {"data-IC50": 263.0, "data-SMILES": "Oc1cccc2c1nc([nH]c2=O)-c1ccc(F)cc1", "mols2grid-id": 321, "data-img": null, "data-mols2grid-id-display": 321, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Oc1cccc2c1nc([nH]c2=O)-c1ccc(F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">263.0</span>"}, {"data-IC50": 270.0, "data-SMILES": "Fc1ccc2c(n[nH]c2c1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 322, "data-img": null, "data-mols2grid-id-display": 322, "m2g-tooltip": 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"mols2grid-id": 325, "data-img": null, "data-mols2grid-id-display": 325, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)C1CCCCC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">282.0</span>"}, {"data-IC50": 283.0, "data-SMILES": "O=c1[nH]c(cc2c3ccccc3sc12)-c1ccccc1", "mols2grid-id": 326, "data-img": null, "data-mols2grid-id-display": 326, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]c(cc2c3ccccc3sc12)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">283.0</span>"}, {"data-IC50": 290.0, "data-SMILES": "CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F", "mols2grid-id": 327, "data-img": null, "data-mols2grid-id-display": 327, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">290.0</span>"}, {"data-IC50": 290.0, 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class=\\"copy-me\\">O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.31</span>"}, {"data-IC50": 1.38, "data-SMILES": "Fc1ccc(cc1Cl)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 450, "data-img": null, "data-mols2grid-id-display": 450, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1Cl)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.38</span>"}, {"data-IC50": 1.4, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O", "mols2grid-id": 451, "data-img": null, "data-mols2grid-id-display": 451, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.4</span>"}, {"data-IC50": 1.5, "data-SMILES": "Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)OCCO", "mols2grid-id": 452, "data-img": null, "data-mols2grid-id-display": 452, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)OCCO</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.5</span>"}, {"data-IC50": 1.5, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F", "mols2grid-id": 453, "data-img": null, "data-mols2grid-id-display": 453, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.5</span>"}, {"data-IC50": 1.5, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3ncc(C)nc23)n1-c1ccccc1F", "mols2grid-id": 454, "data-img": null, "data-mols2grid-id-display": 454, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3ncc(C)nc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.5</span>"}, {"data-IC50": 1.51, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ncccc2[nH]c1=O", "mols2grid-id": 455, "data-img": null, "data-mols2grid-id-display": 455, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ncccc2[nH]c1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.51</span>"}, {"data-IC50": 1.6, "data-SMILES": "Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F", "mols2grid-id": 456, "data-img": null, "data-mols2grid-id-display": 456, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.6</span>"}, {"data-IC50": 1.6, "data-SMILES": "Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1cccc2nccnc12", "mols2grid-id": 457, "data-img": null, "data-mols2grid-id-display": 457, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1cccc2nccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.6</span>"}, {"data-IC50": 1.6, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccc(C)s1", "mols2grid-id": 458, "data-img": null, "data-mols2grid-id-display": 458, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccc(C)s1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.6</span>"}, {"data-IC50": 1.6, "data-SMILES": "Cc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1", "mols2grid-id": 459, "data-img": null, "data-mols2grid-id-display": 459, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.6</span>"}, {"data-IC50": 1.68, "data-SMILES": "Fc1cccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c12", "mols2grid-id": 460, "data-img": null, "data-mols2grid-id-display": 460, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.68</span>"}, {"data-IC50": 1.7, "data-SMILES": "COc1ccc(cc1)-c1cc2N(C)CCCc2c(=O)[nH]1", "mols2grid-id": 461, "data-img": null, "data-mols2grid-id-display": 461, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)-c1cc2N(C)CCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.7</span>"}, {"data-IC50": 1.7, "data-SMILES": "Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F", "mols2grid-id": 462, "data-img": null, "data-mols2grid-id-display": 462, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.7</span>"}, {"data-IC50": 1.8, "data-SMILES": "COc1ncc(cc1C)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ncc2c(=O)[nH]1", "mols2grid-id": 463, "data-img": null, "data-mols2grid-id-display": 463, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ncc(cc1C)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ncc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.8</span>"}, {"data-IC50": 1.8, "data-SMILES": "Fc1cnc2c(ccnc2c1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F", "mols2grid-id": 464, "data-img": null, "data-mols2grid-id-display": 464, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cnc2c(ccnc2c1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.8</span>"}, {"data-IC50": 1.8, "data-SMILES": "CN1CCN(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 465, "data-img": null, "data-mols2grid-id-display": 465, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCN(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.8</span>"}, {"data-IC50": 1.8, "data-SMILES": "CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cccnc23)n1-c1ccccc1F", "mols2grid-id": 466, "data-img": null, "data-mols2grid-id-display": 466, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.8</span>"}, {"data-IC50": 1.81, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ccccc2sc1=O", "mols2grid-id": 467, "data-img": null, "data-mols2grid-id-display": 467, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ccccc2sc1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.81</span>"}, {"data-IC50": 1.9, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F", "mols2grid-id": 468, "data-img": null, "data-mols2grid-id-display": 468, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.9</span>"}, {"data-IC50": 1.9, "data-SMILES": "FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F", "mols2grid-id": 469, "data-img": null, "data-mols2grid-id-display": 469, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.9</span>"}, {"data-IC50": 1.9, "data-SMILES": "C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 470, "data-img": null, "data-mols2grid-id-display": 470, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">1.9</span>"}, {"data-IC50": 2.0, "data-SMILES": "Fc1cc(C(=O)N[C@H]2C[C@@H](C2)c2nnc(-c3ccccn3)n2-c2ccccc2F)c2nccnc2c1", "mols2grid-id": 471, "data-img": null, "data-mols2grid-id-display": 471, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cc(C(=O)N[C@H]2C[C@@H](C2)c2nnc(-c3ccccn3)n2-c2ccccc2F)c2nccnc2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.0</span>"}, {"data-IC50": 2.0, "data-SMILES": "COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1", "mols2grid-id": 472, "data-img": null, "data-mols2grid-id-display": 472, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.0</span>"}, {"data-IC50": 2.0, "data-SMILES": "Cc1cccc2c1nc(CC(C)(C)CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)[nH]c2=O", "mols2grid-id": 473, "data-img": null, "data-mols2grid-id-display": 473, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc(CC(C)(C)CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)[nH]c2=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.0</span>"}, {"data-IC50": 2.0, "data-SMILES": "FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F", "mols2grid-id": 474, "data-img": null, "data-mols2grid-id-display": 474, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.0</span>"}, {"data-IC50": 2.06, "data-SMILES": 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class=\\"copy-me\\">CN(CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCC(CC1)C(=O)c1cnn(C)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.2</span>"}, {"data-IC50": 2.3, "data-SMILES": "COc1ccccc1N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1", "mols2grid-id": 483, "data-img": null, "data-mols2grid-id-display": 483, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccccc1N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.3</span>"}, {"data-IC50": 2.38, "data-SMILES": "Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1", "mols2grid-id": 484, "data-img": null, "data-mols2grid-id-display": 484, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.38</span>"}, {"data-IC50": 2.39, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1cccnc1", "mols2grid-id": 485, "data-img": null, 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class=\\"copy-me\\">2.4</span>"}, {"data-IC50": 2.4, "data-SMILES": "Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12", "mols2grid-id": 488, "data-img": null, "data-mols2grid-id-display": 488, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.4</span>"}, {"data-IC50": 2.5, "data-SMILES": "COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC(F)F)Cc1nc2CCOCc2c(=O)[nH]1)CC3", "mols2grid-id": 489, "data-img": null, "data-mols2grid-id-display": 489, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC(F)F)Cc1nc2CCOCc2c(=O)[nH]1)CC3</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.5</span>"}, {"data-IC50": 2.5, "data-SMILES": "C1CC2=C(CS1)N=C(NC2)c1ccccc1", "mols2grid-id": 490, "data-img": null, "data-mols2grid-id-display": 490, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C1CC2=C(CS1)N=C(NC2)c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.5</span>"}, {"data-IC50": 2.51, "data-SMILES": "O=C(CCSc1nc2CCCCc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 491, "data-img": null, "data-mols2grid-id-display": 491, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1nc2CCCCc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.51</span>"}, {"data-IC50": 2.52, "data-SMILES": "Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CSc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1", "mols2grid-id": 492, "data-img": null, "data-mols2grid-id-display": 492, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CSc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.52</span>"}, {"data-IC50": 2.54, "data-SMILES": 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class=\\"copy-me\\">Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.6</span>"}, {"data-IC50": 2.6, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nc(C)c(C)nc23)n1-c1ccccc1F", "mols2grid-id": 496, "data-img": null, "data-mols2grid-id-display": 496, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nc(C)c(C)nc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.6</span>"}, {"data-IC50": 2.6, "data-SMILES": "COc1ccc(cc1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1", "mols2grid-id": 497, "data-img": null, "data-mols2grid-id-display": 497, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.6</span>"}, {"data-IC50": 2.75, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1nnc2ccccc12", "mols2grid-id": 498, "data-img": null, "data-mols2grid-id-display": 498, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1nnc2ccccc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.75</span>"}, {"data-IC50": 2.8, "data-SMILES": "Fc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12", "mols2grid-id": 499, "data-img": null, "data-mols2grid-id-display": 499, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">2.8</span>"}, {"data-IC50": 2.8, "data-SMILES": "C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 500, "data-img": null, "data-mols2grid-id-display": 500, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span 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503, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.0</span>"}, {"data-IC50": 3.0, "data-SMILES": "O=C(Nc1cccc2c1cc[nH]c2=O)[C@H]1CCCNC1", "mols2grid-id": 504, "data-img": null, "data-mols2grid-id-display": 504, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(Nc1cccc2c1cc[nH]c2=O)[C@H]1CCCNC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.0</span>"}, {"data-IC50": 3.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 505, "data-img": null, "data-mols2grid-id-display": 505, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.0</span>"}, {"data-IC50": 3.0, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccc(O)cc1", "mols2grid-id": 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class=\\"copy-me\\">Cc1cc(=O)[nH]c(SCCC(=O)N[C@H]2CC[C@@H](CC2)c2nnc(o2)-c2ccccc2)n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.48</span>"}, {"data-IC50": 3.53, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ccccc2oc1=O", "mols2grid-id": 520, "data-img": null, "data-mols2grid-id-display": 520, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ccccc2oc1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.53</span>"}, {"data-IC50": 3.59, "data-SMILES": "O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 521, "data-img": null, "data-mols2grid-id-display": 521, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">3.59</span>"}, {"data-IC50": 3.6, "data-SMILES": "CC(C)(C)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1", 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null, "data-mols2grid-id-display": 530, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">4.1</span>"}, {"data-IC50": 4.13, "data-SMILES": "Cc1cccc(c1)-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 531, "data-img": null, "data-mols2grid-id-display": 531, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc(c1)-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">4.13</span>"}, {"data-IC50": 4.2, "data-SMILES": "COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1", "mols2grid-id": 532, "data-img": null, "data-mols2grid-id-display": 532, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">4.2</span>"}, {"data-IC50": 4.24, "data-SMILES": "Fc1ccc2onc(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c2c1", "mols2grid-id": 533, "data-img": null, "data-mols2grid-id-display": 533, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc2onc(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">4.24</span>"}, {"data-IC50": 4.3, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F", "mols2grid-id": 534, "data-img": null, "data-mols2grid-id-display": 534, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">4.3</span>"}, {"data-IC50": 4.4, "data-SMILES": "C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(c1)C(C)C)Cc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 535, "data-img": null, "data-mols2grid-id-display": 535, "m2g-tooltip": 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class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCC(C)(C)c1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.0</span>"}, {"data-IC50": 5.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O", "mols2grid-id": 554, "data-img": null, "data-mols2grid-id-display": 554, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.0</span>"}, {"data-IC50": 5.0, "data-SMILES": "FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccccc1", "mols2grid-id": 555, "data-img": null, "data-mols2grid-id-display": 555, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.0</span>"}, {"data-IC50": 5.02, "data-SMILES": "Fc1ccc2nc(SCCC(=O)N[C@H]3CC[C@@H](CC3)c3nnc(o3)-c3ccccc3)[nH]c(=O)c2c1", "mols2grid-id": 556, "data-img": null, "data-mols2grid-id-display": 556, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc2nc(SCCC(=O)N[C@H]3CC[C@@H](CC3)c3nnc(o3)-c3ccccc3)[nH]c(=O)c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.02</span>"}, {"data-IC50": 5.2, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1", "mols2grid-id": 557, "data-img": null, "data-mols2grid-id-display": 557, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.2</span>"}, {"data-IC50": 5.3, "data-SMILES": "Clc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12", "mols2grid-id": 558, "data-img": null, "data-mols2grid-id-display": 558, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.3</span>"}, {"data-IC50": 5.3, "data-SMILES": "CN(C)Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 559, "data-img": null, "data-mols2grid-id-display": 559, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN(C)Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.3</span>"}, {"data-IC50": 5.35, "data-SMILES": "COc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 560, "data-img": null, "data-mols2grid-id-display": 560, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.35</span>"}, {"data-IC50": 5.4, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccncc1", "mols2grid-id": 561, "data-img": null, "data-mols2grid-id-display": 561, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccncc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.4</span>"}, {"data-IC50": 5.46, "data-SMILES": "CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)NC(=O)c1ccnc2cccnc12", "mols2grid-id": 562, "data-img": null, "data-mols2grid-id-display": 562, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)NC(=O)c1ccnc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.46</span>"}, {"data-IC50": 5.46, "data-SMILES": "O=C(CCSc1cc(=O)n2ccccc2n1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 563, "data-img": null, "data-mols2grid-id-display": 563, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1cc(=O)n2ccccc2n1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.46</span>"}, {"data-IC50": 5.5, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1", "mols2grid-id": 564, "data-img": null, "data-mols2grid-id-display": 564, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.5</span>"}, {"data-IC50": 5.5, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c21", "mols2grid-id": 565, "data-img": null, "data-mols2grid-id-display": 565, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c21</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.5</span>"}, {"data-IC50": 5.8, "data-SMILES": "Clc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1", "mols2grid-id": 566, "data-img": null, "data-mols2grid-id-display": 566, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.8</span>"}, {"data-IC50": 5.8, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1cccnc1", "mols2grid-id": 567, "data-img": null, "data-mols2grid-id-display": 567, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1cccnc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.8</span>"}, {"data-IC50": 5.8, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccn1", "mols2grid-id": 568, "data-img": null, "data-mols2grid-id-display": 568, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.8</span>"}, {"data-IC50": 5.92, "data-SMILES": "Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 569, "data-img": null, "data-mols2grid-id-display": 569, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">5.92</span>"}, {"data-IC50": 6.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O", "mols2grid-id": 570, "data-img": null, "data-mols2grid-id-display": 570, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">6.0</span>"}, {"data-IC50": 6.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 571, "data-img": null, "data-mols2grid-id-display": 571, "m2g-tooltip": 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"<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">6.8</span>"}, {"data-IC50": 7.0, "data-SMILES": "CC(C)(O)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 588, "data-img": null, "data-mols2grid-id-display": 588, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(O)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.0</span>"}, {"data-IC50": 7.0, "data-SMILES": "Clc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 589, "data-img": null, "data-mols2grid-id-display": 589, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.0</span>"}, {"data-IC50": 7.0, "data-SMILES": "COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O", 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{"data-IC50": 7.1, "data-SMILES": "Clc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1", "mols2grid-id": 593, "data-img": null, "data-mols2grid-id-display": 593, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.1</span>"}, {"data-IC50": 7.4, "data-SMILES": "FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F", "mols2grid-id": 594, "data-img": null, "data-mols2grid-id-display": 594, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.4</span>"}, {"data-IC50": 7.5, "data-SMILES": "Fc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1", "mols2grid-id": 595, "data-img": null, "data-mols2grid-id-display": 595, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.5</span>"}, {"data-IC50": 7.5, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccs2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 596, "data-img": null, "data-mols2grid-id-display": 596, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccs2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.5</span>"}, {"data-IC50": 7.5, "data-SMILES": "CC(C)(O)c1ccc(cc1)-c1nc2ccc(F)c(F)c2c(=O)[nH]1", "mols2grid-id": 597, "data-img": null, "data-mols2grid-id-display": 597, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(O)c1ccc(cc1)-c1nc2ccc(F)c(F)c2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.5</span>"}, {"data-IC50": 7.5, "data-SMILES": "CN1CCCc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F", "mols2grid-id": 598, "data-img": null, "data-mols2grid-id-display": 598, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.5</span>"}, {"data-IC50": 7.54, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1", "mols2grid-id": 599, "data-img": null, "data-mols2grid-id-display": 599, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.54</span>"}, {"data-IC50": 7.57, "data-SMILES": "O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N", "mols2grid-id": 600, "data-img": null, "data-mols2grid-id-display": 600, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.57</span>"}, {"data-IC50": 7.6, "data-SMILES": 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class=\\"copy-me\\">CC(C)[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.9</span>"}, {"data-IC50": 7.92, "data-SMILES": "Clc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 604, "data-img": null, "data-mols2grid-id-display": 604, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">7.92</span>"}, {"data-IC50": 8.0, "data-SMILES": "Fc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)NCc1nc2CCOCc2c(=O)[nH]1)CC3", "mols2grid-id": 605, "data-img": null, "data-mols2grid-id-display": 605, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)NCc1nc2CCOCc2c(=O)[nH]1)CC3</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">8.0</span>"}, {"data-IC50": 8.0, "data-SMILES": 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class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.0</span>"}, {"data-IC50": 9.2, "data-SMILES": "CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F", "mols2grid-id": 622, "data-img": null, "data-mols2grid-id-display": 622, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.2</span>"}, {"data-IC50": 9.3, "data-SMILES": "CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl", "mols2grid-id": 623, "data-img": null, "data-mols2grid-id-display": 623, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.3</span>"}, {"data-IC50": 9.4, "data-SMILES": "CCOc1ccc(nc1)-c1nnc(n1-c1ccncc1)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12", "mols2grid-id": 624, "data-img": null, "data-mols2grid-id-display": 624, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc(n1-c1ccncc1)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.4</span>"}, {"data-IC50": 9.5, "data-SMILES": "OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl", "mols2grid-id": 625, "data-img": null, "data-mols2grid-id-display": 625, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.5</span>"}, {"data-IC50": 9.5, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O", "mols2grid-id": 626, "data-img": null, "data-mols2grid-id-display": 626, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.5</span>"}, {"data-IC50": 9.55, "data-SMILES": "CC(Cc1cccc(n1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 627, "data-img": null, "data-mols2grid-id-display": 627, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(n1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.55</span>"}, {"data-IC50": 9.6, "data-SMILES": "CCOc1ccc(nc1)-c1nnc(n1-c1cccnc1)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12", "mols2grid-id": 628, "data-img": null, "data-mols2grid-id-display": 628, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(nc1)-c1nnc(n1-c1cccnc1)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.6</span>"}, {"data-IC50": 9.9, "data-SMILES": "CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCC(O)=O)cc2F", "mols2grid-id": 629, "data-img": null, "data-mols2grid-id-display": 629, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCC(O)=O)cc2F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.9</span>"}, {"data-IC50": 9.92, "data-SMILES": "O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N", "mols2grid-id": 630, "data-img": null, "data-mols2grid-id-display": 630, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.92</span>"}, {"data-IC50": 9.95, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccn2)CC1", "mols2grid-id": 631, "data-img": null, "data-mols2grid-id-display": 631, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccn2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">9.95</span>"}, {"data-IC50": 10.0, "data-SMILES": "Clc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1", "mols2grid-id": 632, "data-img": null, "data-mols2grid-id-display": 632, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.0, "data-SMILES": "Cn1ccc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21", "mols2grid-id": 633, "data-img": null, "data-mols2grid-id-display": 633, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1ccc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.0, "data-SMILES": "O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 634, "data-img": null, "data-mols2grid-id-display": 634, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.0, "data-SMILES": "C[C@@H](C1CC1)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1", "mols2grid-id": 635, "data-img": null, "data-mols2grid-id-display": 635, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@H](C1CC1)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(C[C@@H]2CCCO2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 636, "data-img": null, "data-mols2grid-id-display": 636, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(C[C@@H]2CCCO2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.0, "data-SMILES": "Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F", "mols2grid-id": 637, "data-img": null, "data-mols2grid-id-display": 637, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.0</span>"}, {"data-IC50": 10.2, "data-SMILES": "FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1", "mols2grid-id": 638, "data-img": null, "data-mols2grid-id-display": 638, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.2</span>"}, {"data-IC50": 10.5, "data-SMILES": "COc1ccc(cc1Cl)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 639, "data-img": null, "data-mols2grid-id-display": 639, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1Cl)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.5</span>"}, {"data-IC50": 10.6, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(Cl)n2)CC1", "mols2grid-id": 640, "data-img": null, "data-mols2grid-id-display": 640, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(Cl)n2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.6</span>"}, {"data-IC50": 10.7, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 641, "data-img": null, "data-mols2grid-id-display": 641, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.7</span>"}, {"data-IC50": 10.8, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C#N)CC1", "mols2grid-id": 642, "data-img": null, "data-mols2grid-id-display": 642, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C#N)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.8</span>"}, {"data-IC50": 10.9, "data-SMILES": "CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)C(=O)Nc1cccc2cccnc12", "mols2grid-id": 643, "data-img": null, "data-mols2grid-id-display": 643, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)C(=O)Nc1cccc2cccnc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">10.9</span>"}, {"data-IC50": 11.0, "data-SMILES": "OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F", "mols2grid-id": 644, "data-img": null, "data-mols2grid-id-display": 644, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">11.0</span>"}, {"data-IC50": 11.0, "data-SMILES": "CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCOCC1", "mols2grid-id": 645, "data-img": null, "data-mols2grid-id-display": 645, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCOCC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">11.0</span>"}, {"data-IC50": 11.0, "data-SMILES": "CN(C)CCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1", "mols2grid-id": 646, "data-img": null, "data-mols2grid-id-display": 646, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN(C)CCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">11.0</span>"}, {"data-IC50": 11.0, "data-SMILES": "CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F", "mols2grid-id": 647, "data-img": null, "data-mols2grid-id-display": 647, "m2g-tooltip": "<strong>SMILES</strong>: <span 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class=\\"copy-me\\">OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COCCN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F", "mols2grid-id": 659, "data-img": null, "data-mols2grid-id-display": 659, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COCCN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c21", "mols2grid-id": 660, "data-img": null, "data-mols2grid-id-display": 660, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c21</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": 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class=\\"copy-me\\">Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 664, "data-img": null, "data-mols2grid-id-display": 664, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1", "mols2grid-id": 665, "data-img": null, "data-mols2grid-id-display": 665, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "CC(C)(O)c1ccc(cc1)-c1nc2c(Cl)cccc2c(=O)[nH]1", "mols2grid-id": 666, "data-img": null, "data-mols2grid-id-display": 666, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(O)c1ccc(cc1)-c1nc2c(Cl)cccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1", "mols2grid-id": 667, "data-img": null, "data-mols2grid-id-display": 667, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "CC(C)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F", "mols2grid-id": 668, "data-img": null, "data-mols2grid-id-display": 668, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 669, "data-img": null, "data-mols2grid-id-display": 669, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COc1ccc(cc1C)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 670, "data-img": null, "data-mols2grid-id-display": 670, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1C)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "O=C(CN1CCC(CC1)C(=O)c1ccc(OCCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 671, "data-img": null, "data-mols2grid-id-display": 671, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CN1CCC(CC1)C(=O)c1ccc(OCCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CCC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1", "mols2grid-id": 672, "data-img": null, "data-mols2grid-id-display": 672, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CCC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.0, "data-SMILES": "COc1ccc(cc1)-c1nc2c(C)cccc2c(=O)[nH]1", "mols2grid-id": 673, "data-img": null, "data-mols2grid-id-display": 673, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)-c1nc2c(C)cccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.0</span>"}, {"data-IC50": 12.2, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C)CC1", "mols2grid-id": 674, "data-img": null, "data-mols2grid-id-display": 674, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.2</span>"}, {"data-IC50": 12.4, "data-SMILES": "COc1ccnc(CN2CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)n1", "mols2grid-id": 675, "data-img": null, "data-mols2grid-id-display": 675, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccnc(CN2CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)n1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.4</span>"}, {"data-IC50": 12.5, "data-SMILES": "O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1ccccc1", "mols2grid-id": 676, "data-img": null, "data-mols2grid-id-display": 676, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">12.5</span>"}, {"data-IC50": 12.5, "data-SMILES": 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"data-mols2grid-id-display": 719, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Oc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.0</span>"}, {"data-IC50": 15.0, "data-SMILES": "FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(OC(F)(F)F)cc1", "mols2grid-id": 720, "data-img": null, "data-mols2grid-id-display": 720, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(OC(F)(F)F)cc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.0</span>"}, {"data-IC50": 15.2, "data-SMILES": "Fc1ccc2nc(CCC(=O)N[C@H]3CC[C@@H](CC3)c3nnc(o3)-c3ccccc3)[nH]c(=O)c2c1", "mols2grid-id": 721, "data-img": null, "data-mols2grid-id-display": 721, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc2nc(CCC(=O)N[C@H]3CC[C@@H](CC3)c3nnc(o3)-c3ccccc3)[nH]c(=O)c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.2</span>"}, {"data-IC50": 15.4, "data-SMILES": "O=c1[nH]nc2c3CCCCCc3[nH]c3cccc1c23", "mols2grid-id": 722, "data-img": null, "data-mols2grid-id-display": 722, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2c3CCCCCc3[nH]c3cccc1c23</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.4</span>"}, {"data-IC50": 15.5, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1cnccn1", "mols2grid-id": 723, "data-img": null, "data-mols2grid-id-display": 723, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1cnccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.5</span>"}, {"data-IC50": 15.6, "data-SMILES": "CC1(C)CCc2[nH]c3cccc4c3c(n[nH]c4=O)c2C1", "mols2grid-id": 724, "data-img": null, "data-mols2grid-id-display": 724, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC1(C)CCc2[nH]c3cccc4c3c(n[nH]c4=O)c2C1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.6</span>"}, {"data-IC50": 15.9, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1ccccn1", "mols2grid-id": 725, "data-img": null, "data-mols2grid-id-display": 725, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1nnc(o1)-c1ccccn1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.9</span>"}, {"data-IC50": 15.9, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cn2)CC1", "mols2grid-id": 726, "data-img": null, "data-mols2grid-id-display": 726, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cn2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">15.9</span>"}, {"data-IC50": 16.0, "data-SMILES": "Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F", "mols2grid-id": 727, "data-img": null, "data-mols2grid-id-display": 727, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "Brc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12", "mols2grid-id": 728, "data-img": null, "data-mols2grid-id-display": 728, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Brc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl", "mols2grid-id": 729, "data-img": null, "data-mols2grid-id-display": 729, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "CCOc1ccc(cc1F)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 730, "data-img": null, "data-mols2grid-id-display": 730, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CCOc1ccc(cc1F)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccc(s2)C#N)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 731, "data-img": null, "data-mols2grid-id-display": 731, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccc(s2)C#N)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 732, "data-img": null, "data-mols2grid-id-display": 732, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "COc1cccc(c1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1", "mols2grid-id": 733, "data-img": null, "data-mols2grid-id-display": 733, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cccc(c1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "C[C@@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1", "mols2grid-id": 734, "data-img": null, "data-mols2grid-id-display": 734, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">C[C@@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCCCc3c(=O)[nH]2)CC1", "mols2grid-id": 735, "data-img": null, "data-mols2grid-id-display": 735, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCCCc3c(=O)[nH]2)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.0</span>"}, {"data-IC50": 16.5, "data-SMILES": "CC(N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1cccs1", "mols2grid-id": 736, "data-img": null, "data-mols2grid-id-display": 736, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1cccs1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.5</span>"}, {"data-IC50": 16.6, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)N1C(=O)Cc2ccccc12", "mols2grid-id": 737, "data-img": null, "data-mols2grid-id-display": 737, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)N1C(=O)Cc2ccccc12</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.6</span>"}, {"data-IC50": 16.7, "data-SMILES": "CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(cn2)C(F)(F)F)CC1", "mols2grid-id": 738, "data-img": null, "data-mols2grid-id-display": 738, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(cn2)C(F)(F)F)CC1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">16.7</span>"}, {"data-IC50": 17.0, "data-SMILES": "OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl", "mols2grid-id": 739, "data-img": null, "data-mols2grid-id-display": 739, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCCc3c(=O)[nH]2)C1=O", "mols2grid-id": 740, "data-img": null, "data-mols2grid-id-display": 740, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "Fc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O", "mols2grid-id": 741, "data-img": null, "data-mols2grid-id-display": 741, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Fc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCOCC1)cc2F", "mols2grid-id": 742, "data-img": null, "data-mols2grid-id-display": 742, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCOCC1)cc2F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(cc1)C(F)(F)F", "mols2grid-id": 743, "data-img": null, "data-mols2grid-id-display": 743, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(cc1)C(F)(F)F</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccncc1", "mols2grid-id": 744, "data-img": null, "data-mols2grid-id-display": 744, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccncc1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.0, "data-SMILES": "Cn1c2ccccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1=O", "mols2grid-id": 745, "data-img": null, "data-mols2grid-id-display": 745, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Cn1c2ccccc2n(C2CCN(CC2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1=O</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.0</span>"}, {"data-IC50": 17.4, "data-SMILES": "CC(Cc1cccc(c1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1", "mols2grid-id": 746, "data-img": null, "data-mols2grid-id-display": 746, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">CC(Cc1cccc(c1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.4</span>"}, {"data-IC50": 17.5, "data-SMILES": "O=c1[nH]nc2c3CCCc3[nH]c3cccc1c23", "mols2grid-id": 747, "data-img": null, "data-mols2grid-id-display": 747, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]nc2c3CCCc3[nH]c3cccc1c23</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.5</span>"}, {"data-IC50": 17.9, "data-SMILES": "Clc1ccccc1-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1", "mols2grid-id": 748, "data-img": null, "data-mols2grid-id-display": 748, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">Clc1ccccc1-c1nnc(o1)C1CCN(CC1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">17.9</span>"}, {"data-IC50": 18.0, "data-SMILES": "O=C1Oc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1", "mols2grid-id": 749, "data-img": null, "data-mols2grid-id-display": 749, "m2g-tooltip": "<strong>SMILES</strong>: <span class=\\"copy-me\\">O=C1Oc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1</span><br><strong>IC50</strong>: <span class=\\"copy-me\\">18.0</span>"}]);\n", | |
| "\n", | |
| "\n", | |
| "// filter\n", | |
| "if (window.parent.mols2grid_lists === undefined) {\n", | |
| " window.parent.mols2grid_lists = {};\n", | |
| "}\n", | |
| "window.parent.mols2grid_lists["default"] = listObj;\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "// sort\n", | |
| "var sortField = 'mols2grid-id'\n", | |
| "var sortOrder = 'asc'\n", | |
| "\n", | |
| "// Sort dropdown\n", | |
| "$('#mols2grid .m2g-sort select').change(sort)\n", | |
| "\n", | |
| "// Sort order\n", | |
| "$('#mols2grid .m2g-order').click(flipSort)\n", | |
| "\n", | |
| "function sort(e) {\n", | |
| " if (e) {\n", | |
| " sortField = e.target.value\n", | |
| " var selectedOption = e.target.options[e.target.selectedIndex]\n", | |
| " var sortFieldDisplay = selectedOption.text\n", | |
| " }\n", | |
| "\n", | |
| " // Sort\n", | |
| " if (sortField == 'checkbox') {\n", | |
| " listObj.sort('mols2grid-id', {order: sortOrder, sortFunction: checkboxSort})\n", | |
| " } else {\n", | |
| " listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n", | |
| " }\n", | |
| "\n", | |
| " // Update UI.\n", | |
| " $(this).parent().find('.m2g-display').text(sortFieldDisplay)\n", | |
| "}\n", | |
| "\n", | |
| "// prettier-ignore\n", | |
| "function flipSort() {\n", | |
| " $(this).parent().removeClass('m2d-arrow-' + sortOrder)\n", | |
| " sortOrder = sortOrder === 'desc' ? 'asc' : 'desc'\n", | |
| " $(this).parent().addClass('m2d-arrow-' + sortOrder)\n", | |
| " sort()\n", | |
| "}\n", | |
| "\n", | |
| "function mols2gridSortFunction(itemA, itemB, options) {\n", | |
| " var x = itemA.values()[options.valueName]\n", | |
| " var y = itemB.values()[options.valueName]\n", | |
| " if (typeof x === 'number') {\n", | |
| " if (isFinite(x - y)) {\n", | |
| " return x - y\n", | |
| " } else {\n", | |
| " return isFinite(x) ? -1 : 1\n", | |
| " }\n", | |
| " } else {\n", | |
| " x = x ? x.toLowerCase() : x\n", | |
| " y = y ? y.toLowerCase() : y\n", | |
| " return x < y ? -1 : x > y ? 1 : 0\n", | |
| " }\n", | |
| "}\n", | |
| "function checkboxSort(itemA, itemB, options) {\n", | |
| " if (itemA.elm !== undefined) {\n", | |
| " var checkedA = itemA.elm.querySelector('input[type=checkbox]').checked\n", | |
| " if (itemB.elm !== undefined) {\n", | |
| " var checkedB = itemB.elm.querySelector('input[type=checkbox]').checked\n", | |
| " if (checkedA && !checkedB) {\n", | |
| " return -1\n", | |
| " } else if (!checkedA && checkedB) {\n", | |
| " return 1\n", | |
| " } else {\n", | |
| " return 0\n", | |
| " }\n", | |
| " } else {\n", | |
| " return -1\n", | |
| " }\n", | |
| " } else if (itemB.elm !== undefined) {\n", | |
| " return 1\n", | |
| " } else {\n", | |
| " return 0\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "// tooltips\n", | |
| "$.fn.tooltip.Constructor.Default.whiteList.span = ['style']\n", | |
| "listObj.on("updated", function (list) {\n", | |
| " $(function () {\n", | |
| " // Hide previous popovers.\n", | |
| " $('#mols2grid a.page-link').click(function(e) {\n", | |
| " $('.m2g-tooltip[data-toggle="popover"]').popover('hide')\n", | |
| " });\n", | |
| " // Create new popover.\n", | |
| " $('.m2g-tooltip[data-toggle="popover"]').popover({\n", | |
| " placement: 'auto',\n", | |
| " trigger: 'manual',\n", | |
| " html: true,\n", | |
| " sanitize: false,\n", | |
| " });\n", | |
| " })\n", | |
| "});\n", | |
| "\n", | |
| "\n", | |
| "// grid interactions (select, click, tooltip, key events)\n", | |
| "// Check if selection UI is supported.\n", | |
| "var supportSelection = eval('False'.toLowerCase());\n", | |
| "\n", | |
| "listObj.on("updated", initInteraction);\n", | |
| "\n", | |
| "// (Re)initialiuze all grid interaction every time the grid changes.\n", | |
| "function initInteraction(list) {\n", | |
| " initCellClick()\n", | |
| " initToolTip()\n", | |
| " initKeyboard()\n", | |
| " if (supportSelection) initCheckbox()\n", | |
| "\n", | |
| "\n", | |
| " // Hide pagination if there is only one page.\n", | |
| " if (listObj.matchingItems.length <= listObj.page) {\n", | |
| " $('#mols2grid .m2g-pagination').hide()\n", | |
| " } else {\n", | |
| " $('#mols2grid .m2g-pagination').show()\n", | |
| " }\n", | |
| "\n", | |
| " // Add a bunch of phantom cells.\n", | |
| " // These are used as filler to make sure that\n", | |
| " // no grid cells need to be resized when there's\n", | |
| " // not enough results to fill the row.\n", | |
| " $('#mols2grid .m2g-list').append('<div class="m2g-cell m2g-phantom"></div>'.repeat(11));\n", | |
| "}\n", | |
| "\n", | |
| "// Cell click handler.\n", | |
| "function initCellClick() {\n", | |
| " $('#mols2grid .m2g-cell').off('click').click(function(e) {\n", | |
| " if ($(e.target).hasClass('m2g-info') || $(e.target).is(':checkbox')) {\n", | |
| " // Info button / Checkbox --> do nothing.\n", | |
| " } else if ($(e.target).is('div') && $(e.target).hasClass('data')) {\n", | |
| " // Data string --> copy text.\n", | |
| " copyOnClick(e.target)\n", | |
| " } else if ($(e.target).hasClass('m2g-callback')) {\n", | |
| " // Callback button.\n", | |
| " onCallbackButtonClick(e.target)\n", | |
| " } else {\n", | |
| " // Outside checkbox --> toggle the checkbox.\n", | |
| " if (supportSelection) {\n", | |
| " var chkbox = $(this).find('input:checkbox')[0]\n", | |
| " chkbox.checked = !chkbox.checked\n", | |
| " $(chkbox).trigger('change')\n", | |
| " }\n", | |
| " }\n", | |
| " })\n", | |
| "}\n", | |
| "\n", | |
| "// Store an element's text content in the clipboard.\n", | |
| "function copyOnClick(target) {\n", | |
| " var text = $(target).text()\n", | |
| " navigator.clipboard.writeText(text)\n", | |
| "\n", | |
| " // Blink the cell to indicate that the text was copied.\n", | |
| " $(target).addClass('m2g-copy-blink')\n", | |
| " setTimeout(function() {\n", | |
| " $(target).removeClass('m2g-copy-blink')\n", | |
| " }, 450)\n", | |
| "}\n", | |
| "\n", | |
| "// Keyboard actions.\n", | |
| "function initKeyboard() {\n", | |
| " // Disable scroll when pressing UP/DOWN arrows\n", | |
| " $('#mols2grid .m2g-cell').off('keydown').keydown(function(e) {\n", | |
| " if (e.which == 38 || e.which == 40) {\n", | |
| " e.preventDefault()\n", | |
| " }\n", | |
| " })\n", | |
| "\n", | |
| " $('#mols2grid .m2g-cell').off('keyup').keyup(function(e) {\n", | |
| " var chkbox = $(this).find('input:checkbox')[0]\n", | |
| " if (e.which == 13) {\n", | |
| " // ENTER: toggle\n", | |
| " chkbox.checked = !chkbox.checked\n", | |
| " $(chkbox).trigger('change')\n", | |
| " } else if (e.which == 27 || e.which == 8) {\n", | |
| " // ESC/BACKSPACE: unselect\n", | |
| " chkbox.checked = false\n", | |
| " $(chkbox).trigger('change')\n", | |
| " } else if (e.which == 37) {\n", | |
| " // LEFT\n", | |
| " $(this).prev().focus()\n", | |
| " } else if (e.which == 39) {\n", | |
| " // RIGHT\n", | |
| " $(this).next().focus()\n", | |
| " } else if (e.which == 38 || e.which == 40) {\n", | |
| " var containerWidth = $(this).parent().outerWidth()\n", | |
| " var cellWidth = $(this).outerWidth() + parseInt($(this).css('marginLeft')) * 2\n", | |
| " var columns = Math.round(containerWidth / cellWidth)\n", | |
| " var index = $(this).index()\n", | |
| " if (e.which == 38) {\n", | |
| " // UP\n", | |
| " var indexAbove = Math.max(index - columns, 0)\n", | |
| " $(this).parent().children().eq(indexAbove).focus()\n", | |
| " } else if (e.which == 40) {\n", | |
| " // DOWN \n", | |
| " var total = $(this).parent().children().length\n", | |
| " var indexBelow = Math.min(index + columns, total)\n", | |
| " $(this).parent().children().eq(indexBelow).focus()\n", | |
| " }\n", | |
| " }\n", | |
| " })\n", | |
| "}\n", | |
| "\n", | |
| "// Show tooltip when hovering the info icon.\n", | |
| "function initToolTip() {\n", | |
| " $('#mols2grid .m2g-info').off('mouseenter').off('mouseleave').off('click').mouseenter(function() {\n", | |
| " // Show on enter\n", | |
| " $(this).closest('.m2g-cell').find('.m2g-tooltip[data-toggle="popover"]').popover('show')\n", | |
| " $('body > .popover').click(function(e) {\n", | |
| " if ($(e.target).hasClass('copy-me')) {\n", | |
| " copyOnClick(e.target)\n", | |
| " } else if ($(e.target).is('button')) {\n", | |
| " \n", | |
| " }\n", | |
| " })\n", | |
| " }).mouseleave(function() {\n", | |
| " // Hide on leave, unless sticky.\n", | |
| " if (!$(this).closest('.m2g-cell').hasClass('m2g-keep-tooltip')) {\n", | |
| " $(this).closest('.m2g-cell').find('.m2g-tooltip[data-toggle="popover"]').popover('hide')\n", | |
| " }\n", | |
| " }).click(function() {\n", | |
| " // Toggle sticky on click.\n", | |
| " $(this).closest('.m2g-cell').toggleClass('m2g-keep-tooltip')\n", | |
| "\n", | |
| " // Hide tooltip when sticky was turned off.\n", | |
| " if ($(this).closest('.m2g-cell').hasClass('m2g-keep-tooltip')) {\n", | |
| " $(this).closest('.m2g-cell').find('.m2g-tooltip[data-toggle="popover"]').popover('show')\n", | |
| " } else if (!$(this).closest('.m2g-cell').hasClass('m2g-keep-tooltip')) {\n", | |
| " $(this).closest('.m2g-cell').find('.m2g-tooltip[data-toggle="popover"]').popover('hide')\n", | |
| " }\n", | |
| " })\n", | |
| "}\n", | |
| "\n", | |
| "// Update selection on checkbox click.\n", | |
| "function initCheckbox() {\n", | |
| " $("input:checkbox").off('change').change(function() {\n", | |
| " var _id = parseInt($(this).closest(".m2g-cell").attr("data-mols2grid-id"));\n", | |
| " if (this.checked) {\n", | |
| " var _smiles = $($(this).closest(".m2g-cell").children(".data-SMILES")[0]).text();\n", | |
| " add_selection("default", [_id], [_smiles]);\n", | |
| " } else {\n", | |
| " del_selection("default", [_id]);\n", | |
| " }\n", | |
| " });\n", | |
| "}\n", | |
| "\n", | |
| "// Callback button\n", | |
| "function onCallbackButtonClick(target) {\n", | |
| " var data = {}\n", | |
| " data["mols2grid-id"] = parseInt($(target).closest(".m2g-cell")\n", | |
| " .attr("data-mols2grid-id"));\n", | |
| " data["img"] = $(target).parent().siblings(".data-img").eq(0).get(0).innerHTML;\n", | |
| " $(target).parent().siblings(".data").not(".data-img").each(function() {\n", | |
| " let name = this.className.split(" ")\n", | |
| " .filter(cls => cls.startsWith("data-"))[0]\n", | |
| " .substring(5);\n", | |
| " data[name] = this.innerHTML;\n", | |
| " });\n", | |
| "\n", | |
| " \n", | |
| " // Call custom js callback.\n", | |
| " None\n", | |
| " \n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Actions\n", | |
| " */\n", | |
| "\n", | |
| "// Listen to action dropdown.\n", | |
| "$('#mols2grid .m2g-actions select').change(function(e) {\n", | |
| " var val = e.target.value\n", | |
| " switch(val) {\n", | |
| " case 'select-all':\n", | |
| " selectAll()\n", | |
| " break\n", | |
| " case 'select-matching':\n", | |
| " selectMatching()\n", | |
| " break\n", | |
| " case 'unselect-all':\n", | |
| " unselectAll()\n", | |
| " break\n", | |
| " case 'invert':\n", | |
| " invertSelection()\n", | |
| " break\n", | |
| " case 'copy':\n", | |
| " copy()\n", | |
| " break\n", | |
| " case 'save-smiles':\n", | |
| " saveSmiles()\n", | |
| " break\n", | |
| " case 'save-csv':\n", | |
| " saveCSV()\n", | |
| " break\n", | |
| " }\n", | |
| " $(this).val('') // Reset dropdown\n", | |
| "})\n", | |
| "\n", | |
| "// Check all.\n", | |
| "function selectAll(e) {\n", | |
| " var _id = [];\n", | |
| " var _smiles = [];\n", | |
| " listObj.items.forEach(function (item) {\n", | |
| " if (item.elm) {\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = true;\n", | |
| " } else {\n", | |
| " item.show()\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = true;\n", | |
| " item.hide()\n", | |
| " }\n", | |
| " _id.push(item.values()["mols2grid-id"]);\n", | |
| " _smiles.push(item.values()["data-SMILES"]);\n", | |
| " });\n", | |
| " add_selection("default", _id, _smiles);\n", | |
| "};\n", | |
| "\n", | |
| "\n", | |
| "// Check matching.\n", | |
| "function selectMatching(e) {\n", | |
| " var _id = [];\n", | |
| " var _smiles = [];\n", | |
| " listObj.matchingItems.forEach(function (item) {\n", | |
| " if (item.elm) {\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = true;\n", | |
| " } else {\n", | |
| " item.show()\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = true;\n", | |
| " item.hide()\n", | |
| " }\n", | |
| " _id.push(item.values()["mols2grid-id"]);\n", | |
| " _smiles.push(item.values()["data-SMILES"]);\n", | |
| " });\n", | |
| " add_selection("default", _id, _smiles);\n", | |
| "};\n", | |
| "\n", | |
| "// Uncheck all.\n", | |
| "function unselectAll(e) {\n", | |
| " var _id = [];\n", | |
| " listObj.items.forEach(function (item) {\n", | |
| " if (item.elm) {\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = false;\n", | |
| " } else {\n", | |
| " item.show()\n", | |
| " item.elm.getElementsByTagName("input")[0].checked = false;\n", | |
| " item.hide()\n", | |
| " }\n", | |
| " _id.push(item.values()["mols2grid-id"]);\n", | |
| " });\n", | |
| " del_selection("default", _id);\n", | |
| "};\n", | |
| "\n", | |
| "// Invert selection.\n", | |
| "function invertSelection(e) {\n", | |
| " var _id_add = [];\n", | |
| " var _id_del = [];\n", | |
| " var _smiles = [];\n", | |
| " listObj.items.forEach(function (item) {\n", | |
| " if (item.elm) {\n", | |
| " var chkbox = item.elm.getElementsByTagName("input")[0]\n", | |
| " chkbox.checked = !chkbox.checked;\n", | |
| " } else {\n", | |
| " item.show()\n", | |
| " var chkbox = item.elm.getElementsByTagName("input")[0]\n", | |
| " chkbox.checked = !chkbox.checked;\n", | |
| " item.hide()\n", | |
| " }\n", | |
| " if (chkbox.checked) {\n", | |
| " _id_add.push(item.values()["mols2grid-id"]);\n", | |
| " _smiles.push(item.values()["data-SMILES"]);\n", | |
| " } else {\n", | |
| " _id_del.push(item.values()["mols2grid-id"]);\n", | |
| " }\n", | |
| " });\n", | |
| " del_selection("default", _id_del);\n", | |
| " add_selection("default", _id_add, _smiles);\n", | |
| "};\n", | |
| "\n", | |
| "// Copy to clipboard.\n", | |
| "function copy(e) {\n", | |
| " // navigator.clipboard.writeText(SELECTION.to_dict());\n", | |
| " content = _renderCSV('\\t')\n", | |
| " navigator.clipboard.writeText(content)\n", | |
| "};\n", | |
| "\n", | |
| "// Export smiles.\n", | |
| "function saveSmiles(e) {\n", | |
| " var fileName = "selection.smi"\n", | |
| " if (SELECTION.size) {\n", | |
| " // Download selected smiles\n", | |
| " SELECTION.download_smi(fileName);\n", | |
| " } else {\n", | |
| " // Download all smiles\n", | |
| " SELECTION.download_smi(fileName, listObj.items);\n", | |
| " }\n", | |
| "};\n", | |
| "\n", | |
| "// Export CSV.\n", | |
| "function saveCSV(e) {\n", | |
| " content = _renderCSV(';')\n", | |
| " var a = document.createElement("a");\n", | |
| " var file = new Blob([content], {type: "text/csv"});\n", | |
| " a.href = URL.createObjectURL(file);\n", | |
| " a.download = "selection.csv";\n", | |
| " a.click();\n", | |
| " a.remove();\n", | |
| "};\n", | |
| "\n", | |
| "// Render CSV for export of clipboard.\n", | |
| "function _renderCSV(sep) {\n", | |
| " // Same order as subset + tooltip\n", | |
| " var columns = Array.from(listObj.items[0].elm.querySelectorAll("div.data"))\n", | |
| " .map(elm => elm.classList[1])\n", | |
| " .filter(name => name !== "data-img");\n", | |
| " // Remove 'data-' and img\n", | |
| " var header = columns.map(name => name.slice(5));\n", | |
| " // CSV content\n", | |
| " header = ["index"].concat(header).join(sep);\n", | |
| " var content = header + "\\n";\n", | |
| " listObj.items.forEach(function (item) {\n", | |
| " let data = item.values();\n", | |
| " let index = data["mols2grid-id"];\n", | |
| " if (SELECTION.has(index) || SELECTION.size === 0) {\n", | |
| " content += index;\n", | |
| " columns.forEach((key) => {\n", | |
| " content += sep + data[key];\n", | |
| " })\n", | |
| " content += "\\n";\n", | |
| " }\n", | |
| " });\n", | |
| " return content\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "// generate images for the currently displayed molecules\n", | |
| "var draw_opts = {"width": 150, "height": 150};\n", | |
| "var json_draw_opts = JSON.stringify(draw_opts);\n", | |
| "\n", | |
| "var smarts_matches = {};\n", | |
| "\n", | |
| "// Load RDKit\n", | |
| "window\n", | |
| ".initRDKitModule()\n", | |
| ".then(function(RDKit) {\n", | |
| " console.log('RDKit version: ', RDKit.version());\n", | |
| " window.RDKit = RDKit;\n", | |
| " window.RDKitModule = RDKit;\n", | |
| "\n", | |
| " // Searchbar\n", | |
| " function SmartsSearch(query, columns) {\n", | |
| " var smiles_col = columns[0];\n", | |
| " smarts_matches = {};\n", | |
| " var query = $('#mols2grid .m2g-searchbar').val();\n", | |
| " var qmol = RDKit.get_qmol(query);\n", | |
| " if (qmol.is_valid()) {\n", | |
| " listObj.items.forEach(function (item) {\n", | |
| " var smiles = item.values()[smiles_col]\n", | |
| " var mol = RDKit.get_mol(smiles, '{"removeHs": false }');\n", | |
| " if (mol.is_valid()) {\n", | |
| " var results = mol.get_substruct_matches(qmol);\n", | |
| " if (results === "\\{\\}") {\n", | |
| " item.found = false;\n", | |
| " } else {\n", | |
| " item.found = true;\n", | |
| " \n", | |
| " results = JSON.parse(results);\n", | |
| " \n", | |
| " var highlights = {"atoms": [], "bonds": []};\n", | |
| " results.forEach(function (match) {\n", | |
| " highlights["atoms"].push(...match.atoms)\n", | |
| " highlights["bonds"].push(...match.bonds)\n", | |
| " });\n", | |
| " \n", | |
| " var index = item.values()["mols2grid-id"];\n", | |
| " smarts_matches[index] = highlights;\n", | |
| " \n", | |
| " }\n", | |
| " } else {\n", | |
| " item.found = false;\n", | |
| " }\n", | |
| " mol.delete();\n", | |
| " });\n", | |
| " }\n", | |
| " qmol.delete();\n", | |
| "}\n", | |
| "var search_type = "Text";\n", | |
| "// Temporary fix for regex characters being escaped by list.js\n", | |
| "// This extends String.replace to ignore the regex pattern used by list.js and returns\n", | |
| "// the string unmodified. Other calls should not be affected, unless they use the exact\n", | |
| "// same pattern and replacement value.\n", | |
| "// TODO: remove once the issue is fixed in list.js and released\n", | |
| "String.prototype.replace = (function(_super) {\n", | |
| " return function() {\n", | |
| " if (\n", | |
| " (arguments[0].toString() === '/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g')\n", | |
| " && (arguments[1] === '\\\\$&')\n", | |
| " ) {\n", | |
| " if (this.length === 0) {\n", | |
| " return ''\n", | |
| " }\n", | |
| " return this\n", | |
| " }\n", | |
| " return _super.apply(this, arguments);\n", | |
| " }; \n", | |
| "})(String.prototype.replace);\n", | |
| "\n", | |
| "// Switch search type (Text or SMARTS)\n", | |
| "$('#mols2grid .m2g-search-options .m2g-option').click(function() {\n", | |
| " search_type = $(this).text();\n", | |
| " $('#mols2grid .m2g-search-options .m2g-option.sel').removeClass("sel");\n", | |
| " $(this).addClass("sel");\n", | |
| "});\n", | |
| "\n", | |
| "// Searchbar update event handler\n", | |
| "$('#mols2grid .m2g-searchbar').on("keyup", function(e) {\n", | |
| " var query = e.target.value;\n", | |
| " if (search_type === "Text") {\n", | |
| " smarts_matches = {};\n", | |
| " listObj.search(query, ['data-mols2grid-id', 'data-SMILES', 'data-IC50']);\n", | |
| " } else {\n", | |
| " listObj.search(query, ["data-SMILES"], SmartsSearch);\n", | |
| " }\n", | |
| "});\n", | |
| "\n", | |
| " \n", | |
| " // Generate images for the currently displayed molecules.\n", | |
| "RDKit.prefer_coordgen(true);\n", | |
| "function draw_mol(smiles, index, template_mol) {\n", | |
| " var mol = RDKit.get_mol(smiles, '{"removeHs": false }');\n", | |
| " var svg = "";\n", | |
| " if (mol.is_valid()) {\n", | |
| " var highlights = smarts_matches[index];\n", | |
| " if (highlights) {\n", | |
| " var details = Object.assign({}, draw_opts, highlights);\n", | |
| " details = JSON.stringify(details);\n", | |
| " mol.generate_aligned_coords(template_mol, true);\n", | |
| " } else {\n", | |
| " var details = json_draw_opts;\n", | |
| " }\n", | |
| " svg = mol.get_svg_with_highlights(details);\n", | |
| " }\n", | |
| " mol.delete();\n", | |
| " if (svg == "") {\n", | |
| " return '<svg width="150" height="150" xmlns="http://www.w3.org/2000/svg" version="1.1" viewBox="0 0 150 150"></svg>';\n", | |
| " }\n", | |
| " return svg;\n", | |
| "}\n", | |
| "\n", | |
| "// Update images when the list is updated.\n", | |
| "listObj.on("updated", function (list) {\n", | |
| " var query = $('#mols2grid .m2g-searchbar').val();\n", | |
| " var template_mol;\n", | |
| " if (query === "") {\n", | |
| " smarts_matches = {};\n", | |
| " template_mol = null;\n", | |
| " } else {\n", | |
| " template_mol = RDKit.get_qmol(query);\n", | |
| " template_mol.set_new_coords(true);\n", | |
| " }\n", | |
| " $('#mols2grid .m2g-cell').each(function() {\n", | |
| " var $t = $(this);\n", | |
| " var smiles = $t.children(".data-SMILES").first().text();\n", | |
| " var index = parseInt(this.getAttribute("data-mols2grid-id"));\n", | |
| " var svg = draw_mol(smiles, index, template_mol);\n", | |
| " $t.children(".data-img").html(svg);\n", | |
| " });\n", | |
| " if (template_mol) {\n", | |
| " template_mol.delete();\n", | |
| " }\n", | |
| "});\n", | |
| " \n", | |
| "\n", | |
| " // Trigger update to activate tooltips, draw images, setup callbacks...\n", | |
| " listObj.update();\n", | |
| " \n", | |
| " // Set iframe height to fit content.\n", | |
| " fitIframe(window.frameElement);\n", | |
| "});\n", | |
| " </script>\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " </body>\n", | |
| "</html>\n", | |
| "\">\n", | |
| "</iframe>" | |
| ], | |
| "text/plain": [ | |
| "<IPython.core.display.HTML object>" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "grid = create_mol_grid(good)\n", | |
| "display(grid)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "c1e34282", | |
| "metadata": {}, | |
| "source": [ | |
| "#### Write the good binders to a SMILES file\n", | |
| "\n", | |
| "We will need this file for TL. We also write the IC50 as comments but they will not be needed in TL\n", | |
| "\n", | |
| "We also split the SMILES into a training and a validation set. Again, rather naivley, we do this randomlu." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 15, | |
| "id": "3206f306", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "150 600\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "TL_train_filename = \"tnks2_train.smi\"\n", | |
| "TL_validation_filename = \"tnks2_validation.smi\"\n", | |
| "\n", | |
| "data = good.sample(frac=1)\n", | |
| "n_head = len(data) // 5\n", | |
| "n_tail = len(good) - n_head\n", | |
| "print(n_head, n_tail)\n", | |
| "\n", | |
| "train, validation = data.head(n_head), data.tail(n_tail)\n", | |
| "\n", | |
| "train.to_csv(TL_train_filename, sep=\"\\t\", index=False, header=False)\n", | |
| "validation.to_csv(TL_validation_filename, sep=\"\\t\", index=False, header=False)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "1ef5eefe", | |
| "metadata": {}, | |
| "source": [ | |
| "#### TL setup" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 16, | |
| "id": "397c3887", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "TL_parameters = f\"\"\"\n", | |
| "run_type = \"transfer_learning\"\n", | |
| "device = \"cuda:0\"\n", | |
| "tb_logdir = \"tb_TL\"\n", | |
| "\n", | |
| "\n", | |
| "[parameters]\n", | |
| "\n", | |
| "num_epochs = 50\n", | |
| "save_every_n_epochs = 2\n", | |
| "batch_size = 100\n", | |
| "sample_batch_size = 2000\n", | |
| "\n", | |
| "input_model_file = \"{stage1_checkpoint}\"\n", | |
| "output_model_file = \"TL_reinvent.model\"\n", | |
| "smiles_file = \"{TL_train_filename}\"\n", | |
| "validation_smiles_file = \"{TL_validation_filename}\"\n", | |
| "standardize_smiles = true\n", | |
| "randomize_smiles = true\n", | |
| "randomize_all_smiles = false\n", | |
| "internal_diversity = true\n", | |
| "\"\"\"" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 17, | |
| "id": "646c6d58", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "TL_config_filename = \"transfer_learning.toml\"\n", | |
| "\n", | |
| "with open(TL_config_filename, \"w\") as tf:\n", | |
| " tf.write(TL_parameters)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "663257a7", | |
| "metadata": {}, | |
| "source": [ | |
| "## Start Transfer Learning" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 18, | |
| "id": "c8da0339-e966-4568-8dda-e5e287c94889", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "/home/iwatobipen/dev/REINVENT4/notebooks\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "!pwd" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 19, | |
| "id": "52e6b478", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "shutil.rmtree(\"tb_TL\", ignore_errors=True)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 20, | |
| "id": "d901d6ad", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "|\u001b[32m \u001b[0m|00:00\u001b[0m\n", | |
| "Epoch 50: |\u001b[32m###############################################################\u001b[0m|01:36\u001b[0m\n", | |
| "0it [01:37, ?it/s]\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "!reinvent -l transfer_learning.log $TL_config_filename" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "7cf8a417", | |
| "metadata": {}, | |
| "source": [ | |
| "### Inspect results with TensorBoard" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 21, | |
| "id": "520c01a4", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/html": [ | |
| "\n", | |
| " <iframe id=\"tensorboard-frame-fad5806956f3810c\" width=\"100%\" height=\"800\" frameborder=\"0\">\n", | |
| " </iframe>\n", | |
| " <script>\n", | |
| " (function() {\n", | |
| " const frame = document.getElementById(\"tensorboard-frame-fad5806956f3810c\");\n", | |
| " const url = new URL(\"/\", window.location);\n", | |
| " const port = 6008;\n", | |
| " if (port) {\n", | |
| " url.port = port;\n", | |
| " }\n", | |
| " frame.src = url;\n", | |
| " })();\n", | |
| " </script>\n", | |
| " " | |
| ], | |
| "text/plain": [ | |
| "<IPython.core.display.HTML object>" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "%tensorboard --bind_all --logdir ./tb_TL" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "2b22c43d", | |
| "metadata": {}, | |
| "source": [ | |
| "### Choice of model\n", | |
| "\n", | |
| "The TL run has written out a checkpoint file every second step and now we will have to decide which checkpoint to use for RL. This is really a judgment call for the user as TL in this context is not really a well defined problem with a well defined solution. The aim of TL is to create a molecular distribution more like the molecules in the input SMILES but it is not principally clear how to quantify \"more like\". On the one hand we do not want to stay too close to the original distribution and on the other hand we we do not want to create a model that, in the extrene, creates only molecules from the input distribution.\n", | |
| "\n", | |
| "So here we will use the model from step 40 whre the validation loss is minimal. From the TensorBoard output we see that number of valid SMILES is slightly decreasing over the TL run but is still at 98% at step 40. Duplicate SMILES generation initially decreases and increases again after around step 35 with a plateau of close-to-zero between steps 15 and 35. Internal diversity is also decreasing over time but note from the y-axis that this is really very minimal. **Please note, that when you run this example the results may be different and you may have to decide on a checkpoint file from a different step.**\n", | |
| "\n", | |
| "The TOML file for stage 2 will reuse most of the configuration from stage 1 as we will need to keep the original scoring functions active. We only need to change the agent to the model file we have obtained from the TL run, increase the number of `max_steps`, and change filenames." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 23, | |
| "id": "e8242baa", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "TL_model_filename = os.path.join(wd, \"TL_reinvent.model.40.chkpt\")\n", | |
| "\n", | |
| "stage2_parameters = re.sub(\"stage1\", f\"stage2\", stage1_parameters)\n", | |
| "stage2_parameters = re.sub(\"agent_file.*\\n\", f'agent_file = \"{TL_model_filename}\"\\n', stage2_parameters)\n", | |
| "stage2_parameters = re.sub(\"max_steps.*\\n\", f'max_steps = 500\\n', stage2_parameters)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "d86abb6a", | |
| "metadata": {}, | |
| "source": [ | |
| "## Stage 2 RL" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "497ea774", | |
| "metadata": {}, | |
| "source": [ | |
| "### Predictive model (ChemProp)\n", | |
| "\n", | |
| "This is a [model](https://www.dropbox.com/scl/fi/zpnqc9at5a5dnkzfdbo6g/model.pt?rlkey=g005yli9364uptd94d60jtg5c&dl=0) that has been trained on free energy simulation data computed for the TNKS2 target." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 31, | |
| "id": "3848d1b5", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "chemprop_path = os.path.join(wd, \"chemprop\")" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 32, | |
| "id": "1a243826", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "pred_model_parameters = f\"\"\"\n", | |
| "[[stage.scoring.component]]\n", | |
| "[stage.scoring.component.ChemProp]\n", | |
| "\n", | |
| "[[stage.scoring.component.ChemProp.endpoint]]\n", | |
| "name = \"ChemProp\"\n", | |
| "weight = 0.6\n", | |
| "\n", | |
| "params.checkpoint_dir = \"{chemprop_path}\"\n", | |
| "params.rdkit_2d_normalized = true\n", | |
| "\n", | |
| "transform.type = \"reverse_sigmoid\"\n", | |
| "transform.high = 0.0\n", | |
| "transform.low = -50.0\n", | |
| "transform.k = 0.4\n", | |
| "\"\"\"" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "829f5e81", | |
| "metadata": {}, | |
| "source": [ | |
| "### Diversity Filter and Inception\n", | |
| "\n", | |
| "The Diversity Filter (DF) forces the agent to explore new scaffolds (here we use the Murcko scaffold decomposition algorithm from RDKit). If the number count of the same scaffold exceeds 10 (`bucket_size`), all further occurences of the generated molecule containing that scaffold will be scored with zero. This will only be enforced if the total score exceeds 0.7 (`minscore`) meaning that molecules lower than this score will not be considered for the DF filter.\n", | |
| "\n", | |
| "Inception is a form of replay memory. This memory is used to compute part of the loss from a random sample from this memory (the other part is the augmented likelihood computed from the prior and agent likelihoods, and the current total score). Here we chose a memory size of 50 (`memory_size`) and randomly sample 10 store molecules from it every step 10 steps (`sample_size`). We could also seed the memory with a set of SMILES of our own but please note that if those molecules do not score highly they will be removed from the memory very early in the run (we only store a finite size of molecules)." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 33, | |
| "id": "54f5fb46", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "df_parameters = \"\"\"\n", | |
| "[diversity_filter]\n", | |
| "\n", | |
| "type = \"IdenticalMurckoScaffold\"\n", | |
| "bucket_size = 10\n", | |
| "minscore = 0.7\n", | |
| "\"\"\"" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 34, | |
| "id": "bf98ce97", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "inception_parameters = \"\"\"\n", | |
| "[inception]\n", | |
| "\n", | |
| "smiles_file = \"\" # no seed SMILES\n", | |
| "memory_size = 50\n", | |
| "sample_size = 10\n", | |
| "\"\"\"" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 35, | |
| "id": "59aeb7a1", | |
| "metadata": {}, | |
| "outputs": [], | |
| "source": [ | |
| "full_stage2_parameters = stage2_parameters + pred_model_parameters + df_parameters + inception_parameters \n", | |
| "stage2_config_filename = \"stage2.toml\"\n", | |
| "\n", | |
| "with open(stage2_config_filename, \"w\") as tf:\n", | |
| " tf.write(full_stage2_parameters)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "967e2207", | |
| "metadata": {}, | |
| "source": [ | |
| "### Run stage2\n", | |
| "\n", | |
| "This may take an hour or more." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 36, | |
| "id": "e0f294a0", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "Failed to find the pandas get_adjustment() function to patch\n", | |
| "Failed to patch pandas - PandasTools will have limited functionality\n", | |
| "CPU times: user 12.4 s, sys: 1.98 s, total: 14.4 s\n", | |
| "Wall time: 22min 26s\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "%%time\n", | |
| "!reinvent -l stage2.log $stage2_config_filename" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "806a92a9", | |
| "metadata": {}, | |
| "source": [ | |
| "### Inspect results with TensorBoard\n", | |
| "\n", | |
| "TensorBoard needs to be started after REINVENT has finished." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 37, | |
| "id": "bb899b81", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/html": [ | |
| "\n", | |
| " <iframe id=\"tensorboard-frame-888c0b85aca93407\" width=\"100%\" height=\"800\" frameborder=\"0\">\n", | |
| " </iframe>\n", | |
| " <script>\n", | |
| " (function() {\n", | |
| " const frame = document.getElementById(\"tensorboard-frame-888c0b85aca93407\");\n", | |
| " const url = new URL(\"/\", window.location);\n", | |
| " const port = 6009;\n", | |
| " if (port) {\n", | |
| " url.port = port;\n", | |
| " }\n", | |
| " frame.src = url;\n", | |
| " })();\n", | |
| " </script>\n", | |
| " " | |
| ], | |
| "text/plain": [ | |
| "<IPython.core.display.HTML object>" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| } | |
| ], | |
| "source": [ | |
| "%tensorboard --bind_all --logdir $wd/tb_stage2_0" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "0398f168", | |
| "metadata": {}, | |
| "source": [ | |
| "## Discussion\n", | |
| "\n", | |
| "In this brief tutorial we can only capture a few key points. In the TB output we see that all scoring functions are increasing in the run demonstrating that the agent learns to generate compounds more likely to follow the target (scoring) profile we have set up. This is also confirmed by the loss functions (`Loss (likelihood averages)`) where we see prior and agent NLL drift apart and the agent NLL decreases over the run. `QED` tells us that reasonable \"drug-like\" compounds (good quality molecules) are generated and in `ChemProp (raw)` we see that the compounds have increasinly better predicted binding affinity towards the TNKS2 target. The percentage of valid SMILES is very high but we also produce many duplicates which may be a consequence of the very focussed model.\n", | |
| "\n", | |
| "Keep in mind that RL is very stochastic in nature and that a new run can produce rather different results. It is therefore good practice to carry out multiple RL runs and aggregate the results to analyse the statistics of the run.\n", | |
| "\n", | |
| "Finally, we view some of the generated structures and choose to define \"good binders\" as molecules with a QED > 0.8 and a binding free energy ΔG < -25 kcal/mol. The choice is a bit arbitrary but sensible. Adjust to your own needs. We see below that many of the predicited good binders have the same or similar scaffold as known binders. In practice, we may want to analyse how many of the generated molecules are identical or very similar to those known binders. This is a bit ambiguous though as rediscovery would demonstrate that the workflow works but on the other hand we are not interested in poducing already known results! Further analysis could involve synthesisability estimation or ADMET models. A typical workflow would require an elaborate post-processing step (filtering, clustering) to select candidate molecules to discuss with an actual project team and decide which compounds, if any, are useful for a given project. " | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 38, | |
| "id": "835a85b0", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/html": [ | |
| "<div>\n", | |
| "<style scoped>\n", | |
| " .dataframe tbody tr th:only-of-type {\n", | |
| " vertical-align: middle;\n", | |
| " }\n", | |
| "\n", | |
| " .dataframe tbody tr th {\n", | |
| " vertical-align: top;\n", | |
| " }\n", | |
| "\n", | |
| " .dataframe thead th {\n", | |
| " text-align: right;\n", | |
| " }\n", | |
| "</style>\n", | |
| "<table border=\"1\" class=\"dataframe\">\n", | |
| " <thead>\n", | |
| " <tr style=\"text-align: right;\">\n", | |
| " <th></th>\n", | |
| " <th>Agent</th>\n", | |
| " <th>Prior</th>\n", | |
| " <th>Target</th>\n", | |
| " <th>Score</th>\n", | |
| " <th>SMILES</th>\n", | |
| " <th>SMILES_state</th>\n", | |
| " <th>Scaffold</th>\n", | |
| " <th>QED</th>\n", | |
| " <th>QED (raw)</th>\n", | |
| " <th>Stereo</th>\n", | |
| " <th>Stereo (raw)</th>\n", | |
| " <th>ChemProp</th>\n", | |
| " <th>ChemProp (raw)</th>\n", | |
| " <th>Alerts</th>\n", | |
| " <th>Alerts (raw)</th>\n", | |
| " <th>step</th>\n", | |
| " </tr>\n", | |
| " </thead>\n", | |
| " <tbody>\n", | |
| " <tr>\n", | |
| " <th>0</th>\n", | |
| " <td>21.0671</td>\n", | |
| " <td>27.7009</td>\n", | |
| " <td>49.6630</td>\n", | |
| " <td>0.604406</td>\n", | |
| " <td>CCCN(CCC)c1cc(C#N)c[nH]c1=O</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=c1cccc[nH]1</td>\n", | |
| " <td>0.822029</td>\n", | |
| " <td>0.8220</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.317680</td>\n", | |
| " <td>-20.8500</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>1</th>\n", | |
| " <td>20.2722</td>\n", | |
| " <td>38.4434</td>\n", | |
| " <td>52.8296</td>\n", | |
| " <td>0.713070</td>\n", | |
| " <td>N#Cc1ccccc1N1CCN(C2CCN(Cc3nc4c(c(=O)[nH]3)COCC...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=c1[nH]c(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)nc2c1C...</td>\n", | |
| " <td>0.780158</td>\n", | |
| " <td>0.7802</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.520200</td>\n", | |
| " <td>-25.4389</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>2</th>\n", | |
| " <td>22.4113</td>\n", | |
| " <td>23.2306</td>\n", | |
| " <td>-23.2306</td>\n", | |
| " <td>0.000000</td>\n", | |
| " <td>Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=C(CNC(=O)c1ccccc1)OCc1cc(=O)oc2ccccc12</td>\n", | |
| " <td>0.000000</td>\n", | |
| " <td>0.0000</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.000000</td>\n", | |
| " <td>0.0000</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>1</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>3</th>\n", | |
| " <td>25.1231</td>\n", | |
| " <td>27.6091</td>\n", | |
| " <td>-26.8458</td>\n", | |
| " <td>0.005963</td>\n", | |
| " <td>Cc1ccc2c(c1)C(CNC1CCN(c3nc4c([nH]3)c(=O)n(C)c(...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=c1[nH]c(=O)c2[nH]c(N3CCC(NCC4c5ccccc5CCc5ccc...</td>\n", | |
| " <td>0.451882</td>\n", | |
| " <td>0.4519</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.557570</td>\n", | |
| " <td>-26.2557</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>4</th>\n", | |
| " <td>18.6665</td>\n", | |
| " <td>29.3757</td>\n", | |
| " <td>56.2540</td>\n", | |
| " <td>0.668982</td>\n", | |
| " <td>Cn1c(=O)c2[nH]c(N3CCC(Oc4ccc(C#N)cn4)CC3)nc2n(...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=c1[nH]c(=O)c2[nH]c(N3CCC(Oc4ccccn4)CC3)nc2[nH]1</td>\n", | |
| " <td>0.691085</td>\n", | |
| " <td>0.6911</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.495345</td>\n", | |
| " <td>-24.8989</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>...</th>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " <td>...</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>49995</th>\n", | |
| " <td>17.8511</td>\n", | |
| " <td>20.9873</td>\n", | |
| " <td>52.7927</td>\n", | |
| " <td>0.576406</td>\n", | |
| " <td>Cc1ccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)o1</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=C(Nc1cnn(Cc2cnoc2)c1)c1ccco1</td>\n", | |
| " <td>0.800214</td>\n", | |
| " <td>0.8002</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.287565</td>\n", | |
| " <td>-20.0749</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>500</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>49996</th>\n", | |
| " <td>34.8652</td>\n", | |
| " <td>57.9022</td>\n", | |
| " <td>32.9785</td>\n", | |
| " <td>0.710005</td>\n", | |
| " <td>CCc1cc(Cc2ncc(C(=O)NCCc3nc4c(c(=O)[nH]3)CCCC4)...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=C(NCCc1nc2c(c(=O)[nH]1)CCCC2)c1cnc(Cc2cccnc2)o1</td>\n", | |
| " <td>0.553501</td>\n", | |
| " <td>0.5535</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.724845</td>\n", | |
| " <td>-30.2584</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>500</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>49997</th>\n", | |
| " <td>17.6119</td>\n", | |
| " <td>34.7896</td>\n", | |
| " <td>41.6961</td>\n", | |
| " <td>0.597544</td>\n", | |
| " <td>CCn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1CCN(C(=O)CCCc2...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=C(CCCc1ccccc1)N1CCC(c2nnc(-c3ccccc3)[nH]2)CC1</td>\n", | |
| " <td>0.444311</td>\n", | |
| " <td>0.4443</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.570121</td>\n", | |
| " <td>-26.5328</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>500</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>49998</th>\n", | |
| " <td>25.8122</td>\n", | |
| " <td>37.1812</td>\n", | |
| " <td>45.4355</td>\n", | |
| " <td>0.645443</td>\n", | |
| " <td>CCn1c(Cc2c(C)[nH]c3c(C)ccc(C)c23)nn(-c2ccc(F)c...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>O=c1[nH]c(Cc2c[nH]c3ccccc23)nn1-c1ccccc1</td>\n", | |
| " <td>0.578871</td>\n", | |
| " <td>0.5789</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.537493</td>\n", | |
| " <td>-25.8157</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>500</td>\n", | |
| " </tr>\n", | |
| " <tr>\n", | |
| " <th>49999</th>\n", | |
| " <td>26.2699</td>\n", | |
| " <td>31.3583</td>\n", | |
| " <td>39.9995</td>\n", | |
| " <td>0.557482</td>\n", | |
| " <td>Cc1ccc2c(c1)c(C#N)c(-c1ccc(C(F)(F)F)nc1)n2-c1c...</td>\n", | |
| " <td>1</td>\n", | |
| " <td>c1ccc(-n2c(-c3cccnc3)cc3ccccc32)cc1</td>\n", | |
| " <td>0.388975</td>\n", | |
| " <td>0.3890</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>0.0</td>\n", | |
| " <td>0.541204</td>\n", | |
| " <td>-25.8968</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>1.0</td>\n", | |
| " <td>500</td>\n", | |
| " </tr>\n", | |
| " </tbody>\n", | |
| "</table>\n", | |
| "<p>50000 rows × 16 columns</p>\n", | |
| "</div>" | |
| ], | |
| "text/plain": [ | |
| " Agent Prior Target Score \\\n", | |
| "0 21.0671 27.7009 49.6630 0.604406 \n", | |
| "1 20.2722 38.4434 52.8296 0.713070 \n", | |
| "2 22.4113 23.2306 -23.2306 0.000000 \n", | |
| "3 25.1231 27.6091 -26.8458 0.005963 \n", | |
| "4 18.6665 29.3757 56.2540 0.668982 \n", | |
| "... ... ... ... ... \n", | |
| "49995 17.8511 20.9873 52.7927 0.576406 \n", | |
| "49996 34.8652 57.9022 32.9785 0.710005 \n", | |
| "49997 17.6119 34.7896 41.6961 0.597544 \n", | |
| "49998 25.8122 37.1812 45.4355 0.645443 \n", | |
| "49999 26.2699 31.3583 39.9995 0.557482 \n", | |
| "\n", | |
| " SMILES SMILES_state \\\n", | |
| "0 CCCN(CCC)c1cc(C#N)c[nH]c1=O 1 \n", | |
| "1 N#Cc1ccccc1N1CCN(C2CCN(Cc3nc4c(c(=O)[nH]3)COCC... 1 \n", | |
| "2 Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1 1 \n", | |
| "3 Cc1ccc2c(c1)C(CNC1CCN(c3nc4c([nH]3)c(=O)n(C)c(... 1 \n", | |
| "4 Cn1c(=O)c2[nH]c(N3CCC(Oc4ccc(C#N)cn4)CC3)nc2n(... 1 \n", | |
| "... ... ... \n", | |
| "49995 Cc1ccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)o1 1 \n", | |
| "49996 CCc1cc(Cc2ncc(C(=O)NCCc3nc4c(c(=O)[nH]3)CCCC4)... 1 \n", | |
| "49997 CCn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1CCN(C(=O)CCCc2... 1 \n", | |
| "49998 CCn1c(Cc2c(C)[nH]c3c(C)ccc(C)c23)nn(-c2ccc(F)c... 1 \n", | |
| "49999 Cc1ccc2c(c1)c(C#N)c(-c1ccc(C(F)(F)F)nc1)n2-c1c... 1 \n", | |
| "\n", | |
| " Scaffold QED QED (raw) \\\n", | |
| "0 O=c1cccc[nH]1 0.822029 0.8220 \n", | |
| "1 O=c1[nH]c(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)nc2c1C... 0.780158 0.7802 \n", | |
| "2 O=C(CNC(=O)c1ccccc1)OCc1cc(=O)oc2ccccc12 0.000000 0.0000 \n", | |
| "3 O=c1[nH]c(=O)c2[nH]c(N3CCC(NCC4c5ccccc5CCc5ccc... 0.451882 0.4519 \n", | |
| "4 O=c1[nH]c(=O)c2[nH]c(N3CCC(Oc4ccccn4)CC3)nc2[nH]1 0.691085 0.6911 \n", | |
| "... ... ... ... \n", | |
| "49995 O=C(Nc1cnn(Cc2cnoc2)c1)c1ccco1 0.800214 0.8002 \n", | |
| "49996 O=C(NCCc1nc2c(c(=O)[nH]1)CCCC2)c1cnc(Cc2cccnc2)o1 0.553501 0.5535 \n", | |
| "49997 O=C(CCCc1ccccc1)N1CCC(c2nnc(-c3ccccc3)[nH]2)CC1 0.444311 0.4443 \n", | |
| "49998 O=c1[nH]c(Cc2c[nH]c3ccccc23)nn1-c1ccccc1 0.578871 0.5789 \n", | |
| "49999 c1ccc(-n2c(-c3cccnc3)cc3ccccc32)cc1 0.388975 0.3890 \n", | |
| "\n", | |
| " Stereo Stereo (raw) ChemProp ChemProp (raw) Alerts Alerts (raw) \\\n", | |
| "0 1.0 0.0 0.317680 -20.8500 1.0 1.0 \n", | |
| "1 1.0 0.0 0.520200 -25.4389 1.0 1.0 \n", | |
| "2 0.0 0.0 0.000000 0.0000 0.0 0.0 \n", | |
| "3 0.0 1.0 0.557570 -26.2557 1.0 1.0 \n", | |
| "4 1.0 0.0 0.495345 -24.8989 1.0 1.0 \n", | |
| "... ... ... ... ... ... ... \n", | |
| "49995 1.0 0.0 0.287565 -20.0749 1.0 1.0 \n", | |
| "49996 1.0 0.0 0.724845 -30.2584 1.0 1.0 \n", | |
| "49997 1.0 0.0 0.570121 -26.5328 1.0 1.0 \n", | |
| "49998 1.0 0.0 0.537493 -25.8157 1.0 1.0 \n", | |
| "49999 1.0 0.0 0.541204 -25.8968 1.0 1.0 \n", | |
| "\n", | |
| " step \n", | |
| "0 1 \n", | |
| "1 1 \n", | |
| "2 1 \n", | |
| "3 1 \n", | |
| "4 1 \n", | |
| "... ... \n", | |
| "49995 500 \n", | |
| "49996 500 \n", | |
| "49997 500 \n", | |
| "49998 500 \n", | |
| "49999 500 \n", | |
| "\n", | |
| "[50000 rows x 16 columns]" | |
| ] | |
| }, | |
| "execution_count": 38, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "csv_file = os.path.join(wd, \"stage2_1.csv\")\n", | |
| "df = pd.read_csv(csv_file)\n", | |
| "df" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 39, | |
| "id": "0c814b55", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "7604" | |
| ] | |
| }, | |
| "execution_count": 39, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "good_QED = df[\"QED\"] > 0.8\n", | |
| "good_dG = df[\"ChemProp (raw)\"] < -25.0 # kcal/mol\n", | |
| "\n", | |
| "good_binders = df[good_QED & good_dG]\n", | |
| "len(good_binders)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "be303b3f", | |
| "metadata": {}, | |
| "source": [ | |
| "#### Duplicate removal\n", | |
| "\n", | |
| "This can be easly done by finding duplicate SMILES. The SMILES in the CSV file have been canonicalized." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 40, | |
| "id": "48a7b6a0", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "text/plain": [ | |
| "5837" | |
| ] | |
| }, | |
| "execution_count": 40, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "good_binders = good_binders.drop_duplicates(subset=['SMILES'])\n", | |
| "len(good_binders)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "markdown", | |
| "id": "c0cc5764", | |
| "metadata": {}, | |
| "source": [ | |
| "### Displaying good binders\n", | |
| "\n", | |
| "The display grid allows you to look at the scores and other data frome the datafram (the little \"i\" in the top right corner, click to make it sticky) and it is also possible to sort the compounds by these data." | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 41, | |
| "id": "65c5e431", | |
| "metadata": {}, | |
| "outputs": [ | |
| { | |
| "data": { | |
| "application/vnd.jupyter.widget-view+json": { | |
| "model_id": "ff071a5648de4266b6d9249b63c0deba", | |
| "version_major": 2, | |
| "version_minor": 0 | |
| }, | |
| "text/plain": [ | |
| "MolGridWidget()" | |
| ] | |
| }, | |
| "metadata": {}, | |
| "output_type": "display_data" | |
| }, | |
| { | |
| "data": { | |
| "text/html": [ | |
| "<style>\n", | |
| " /* Some CSS to integrate with Jupyter more cleanly */\n", | |
| " div.output_subarea {\n", | |
| " /* Undo an unfortunate max-width parameter\n", | |
| " that causes the output area to be too narrow\n", | |
| " on smaller screens. */\n", | |
| " max-width: none;\n", | |
| "\n", | |
| " /* Align the table with the content */\n", | |
| " padding: 0;\n", | |
| "\n", | |
| " /* Let it breathe */\n", | |
| " margin-top: 20px;\n", | |
| " }\n", | |
| "</style>\n", | |
| "\n", | |
| "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n", | |
| " \n", | |
| " \n", | |
| " allow=\"clipboard-write\"\n", | |
| " \n", | |
| " \n", | |
| " sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n", | |
| " \n", | |
| " srcdoc=\"\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "<html lang="en">\n", | |
| " <head>\n", | |
| " <meta charset="UTF-8" />\n", | |
| " <meta http-equiv="X-UA-Compatible" content="IE=edge" />\n", | |
| " <meta name="viewport" content="width=device-width, initial-scale=1.0" />\n", | |
| " <title>Document!</title>\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " <style>\n", | |
| " /**\n", | |
| " * General styling\n", | |
| " */\n", | |
| "body {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| "}\n", | |
| "h1,h2,h3,h4 {\n", | |
| " margin: 0 0 10px 0;\n", | |
| "}\n", | |
| "h1 {\n", | |
| " font-size: 26px;\n", | |
| "}\n", | |
| "h2 {\n", | |
| " font-size: 20px;\n", | |
| " font-weight: 400;\n", | |
| "}\n", | |
| "h3 {\n", | |
| "\tfont-size: 16px;\n", | |
| "}\n", | |
| "p {\n", | |
| " margin: 0 0 10px 0;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "/* Remove body margin inside iframe */\n", | |
| "body.m2g-inside-iframe {\n", | |
| " margin: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* In-cell text */\n", | |
| "#mols2grid .data:not(.data-img) {\n", | |
| " height: 16px;\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "/* Text truncation */\n", | |
| "#mols2grid .data {\n", | |
| " /* Break text into multiple lines (default for static)... */\n", | |
| " word-wrap: normal;\n", | |
| "\n", | |
| " /* ...or truncate it (default for interactive). */\n", | |
| " overflow: hidden;\n", | |
| " white-space: nowrap;\n", | |
| " text-overflow: ellipsis;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Popover\n", | |
| " * - - -\n", | |
| " * Note: this is a bootstrap variable which is not namespaced.\n", | |
| " * To avoid any contamination, we only style it when the\n", | |
| " * x-placement parameter is set.\n", | |
| " */\n", | |
| ".popover[x-placement] {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " background: white;\n", | |
| " border: solid 1px rgba(0,0,0,.2);\n", | |
| " font-size: 12px;\n", | |
| " padding: 10px;\n", | |
| " border-radius: 5px;\n", | |
| " box-shadow: 0 0 20px rgba(0,0,0,.15);\n", | |
| " user-select: none;\n", | |
| "}\n", | |
| ".popover[x-placement] h3 {\n", | |
| " margin: 0;\n", | |
| "}\n", | |
| ".popover[x-placement] .arrow {\n", | |
| " width: 10px;\n", | |
| " height: 10px;\n", | |
| " background: #fff;\n", | |
| " border: solid 1px rgba(0,0,0,.2);\n", | |
| " box-sizing: border-box;\n", | |
| " position: absolute;\n", | |
| " transform-origin: 5px 5px;\n", | |
| " clip-path: polygon(0 0, 100% 0, 100% 100%);\n", | |
| "}\n", | |
| ".popover[x-placement='left'] .arrow {\n", | |
| " transform: rotate(45deg);\n", | |
| " top: 50%;\n", | |
| " right: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='right'] .arrow {\n", | |
| " transform: rotate(-135deg);\n", | |
| " top: 50%;\n", | |
| " left: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='top'] .arrow {\n", | |
| " transform: rotate(135deg);\n", | |
| " left: 50%;\n", | |
| " bottom: -5px;\n", | |
| "}\n", | |
| ".popover[x-placement='bottom'] .arrow {\n", | |
| " transform: rotate(-45deg);\n", | |
| " left: 50%;\n", | |
| " top: -5px;\n", | |
| "}\n", | |
| " body {\n", | |
| " /* Colors */\n", | |
| " --m2g-black: rgba(0,0,0,.75);\n", | |
| " --m2g-black-soft: rgba(0,0,0,.35);\n", | |
| " --m2g-black-10: rgba(0,0,0,.1);\n", | |
| " --m2g-bg: #f6f6f6;\n", | |
| " --m2g-border: solid 1px rgba(0,0,0,0.2);\n", | |
| " --m2g-hl: #555; /* Highlight color */\n", | |
| " --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n", | |
| " --m2g-blue: #0f62fe;\n", | |
| " --m2g-blue-soft: rgba(15,98,254,.2);\n", | |
| "\n", | |
| " /* Icons */\n", | |
| " --m2g-icn-triangle: url('data:image/svg+xml;utf8,<svg width="20" fill="rgba(0,0,0,.75)" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg"><path d="M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z"/></svg>');\n", | |
| " --m2g-icn-triangle-white: url('data:image/svg+xml;utf8,<svg width="20" fill="white" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg"><path d="M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z"/></svg>');\n", | |
| " --m2g-icn-cb-white: url('data:image/svg+xml;utf8,<svg width="16" height="16" viewBox="0 0 16 16" fill="none" stroke="white" stroke-width="2.5" stroke-linecap="round" xmlns="http://www.w3.org/2000/svg"><path d="M4 7.65686L7 10.6569L12.6569 5.00001"/></svg>');\n", | |
| " \n", | |
| " /* Border radius */\n", | |
| " --m2g-br: 3px;\n", | |
| " --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n", | |
| " --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n", | |
| "\n", | |
| " /* Text */\n", | |
| " --m2g-fs: 14px; /* UI font-size */\n", | |
| " --m2g-fs-cell: 12px; /* Cell font-size */\n", | |
| "\n", | |
| " /* Transition speeds */\n", | |
| " --m2g-trans: 150ms;\n", | |
| "\n", | |
| " /* Layout */\n", | |
| " --m2g-h: 40px; /* Form element height */\n", | |
| "}\n", | |
| "\n", | |
| "/* Styling */\n", | |
| "#mols2grid {\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " font-size: var(--m2g-fs);\n", | |
| "}\n", | |
| "\n", | |
| "/* Fixes */\n", | |
| "#mols2grid *,\n", | |
| "#mols2grid *::before,\n", | |
| "#mols2grid *::after {\n", | |
| " box-sizing: border-box;\n", | |
| " outline: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Functions section\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-functions {\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-row {\n", | |
| " flex: 0;\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "\n", | |
| "/* Individual elements don't scale */\n", | |
| "#mols2grid .m2g-functions .m2g-row > * {\n", | |
| " flex: 0 0;\n", | |
| " margin-right: 10px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-row:last-child > *:last-child {\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Row 1: pagination + gap + sort */\n", | |
| "#mols2grid .m2g-functions .m2g-row:first-child {\n", | |
| " flex: 1; /* Scale */\n", | |
| "}\n", | |
| "#mols2grid .m2g-functions .m2g-gap {\n", | |
| " /* The gap in between will scale, so the pagination\n", | |
| " stays on the left, while the rest moves to the right */\n", | |
| " flex: 1;\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Pagination\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid ul.m2g-pagination {\n", | |
| " /* Unset defaults */\n", | |
| " list-style-type: none;\n", | |
| " margin-block-start: 0;\n", | |
| " margin-block-end: 0;\n", | |
| " margin-inline-start: 0;\n", | |
| " margin-inline-end: 0;\n", | |
| " padding-inline-start: 0;\n", | |
| "\n", | |
| " /* Custom */\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li {\n", | |
| " background: var(--m2g-bg) ;\n", | |
| " border: var(--m2g-border);\n", | |
| " height: var(--m2g-h);\n", | |
| " min-width: calc(var(--m2g-h) + 1px);\n", | |
| " position: relative;\n", | |
| " user-select: none;\n", | |
| " \n", | |
| " /* Compensate for double border */\n", | |
| " margin-right: -1px;\n", | |
| " \n", | |
| " /* Center text */\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li:last-child {\n", | |
| " min-width: var(--m2g-h);\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li a {\n", | |
| " text-decoration: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " padding: 0 10px;\n", | |
| " width: 100%;\n", | |
| " height: var(--m2g-h);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " text-align: center;\n", | |
| " /* Compensate for border so there's no gap between click areas */\n", | |
| " margin: 0 -1px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Corner shape */\n", | |
| "#mols2grid ul.m2g-pagination li:first-child {\n", | |
| " border-radius: var(--m2g-br-l);\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li:last-child {\n", | |
| " border-radius: var(--m2g-br-r);\n", | |
| " margin-right: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid ul.m2g-pagination li:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| " z-index: 1;\n", | |
| "}\n", | |
| "\n", | |
| "/* Active state */\n", | |
| "#mols2grid ul.m2g-pagination li.active {\n", | |
| " background: var(--m2g-hl);\n", | |
| " z-index: 1;\n", | |
| "}\n", | |
| "#mols2grid ul.m2g-pagination li.active a {\n", | |
| " cursor: default;\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "\n", | |
| "/* Disabled sate */\n", | |
| "#mols2grid ul.m2g-pagination li.disabled a {\n", | |
| " cursor: default;\n", | |
| " color: rgba(0,0,0,.25);\n", | |
| " pointer-events: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Dropdowns\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid ::placeholder {\n", | |
| " color: var(--m2g-black-soft);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown {\n", | |
| " height: var(--m2g-h);\n", | |
| " background: var(--m2g-bg);\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " position: relative;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown select {\n", | |
| " -webkit-appearance: none;\n", | |
| " -moz-appearance: none;\n", | |
| " -ms-appearance: none;\n", | |
| " appearance: none;\n", | |
| " background: transparent;\n", | |
| " border: none;\n", | |
| " height: 100%;\n", | |
| " padding: 0 13px;\n", | |
| " min-width: 0;\n", | |
| " max-width: 250px;\n", | |
| " color: var(--m2g-black);\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "\n", | |
| "/* Icon */\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon {\n", | |
| " width: 30px;\n", | |
| " height: var(--m2g-h);\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " right: 0;\n", | |
| " pointer-events: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n", | |
| " fill: var(--m2g-black);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n", | |
| " stroke: var(--m2g-black);\n", | |
| "}\n", | |
| "\n", | |
| "/* Display */\n", | |
| "/* We hide the native select element because\n", | |
| " * it is limited in styling. Instead, we display\n", | |
| " * the selected value in a div. */\n", | |
| "#mols2grid .m2g-dropdown .m2g-display {\n", | |
| " position: absolute;\n", | |
| " left: 0;\n", | |
| " right: 0;\n", | |
| " top: 0;\n", | |
| " bottom: 0;\n", | |
| " pointer-events: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " padding: 0 25px 0 13px;\n", | |
| "\n", | |
| " /* Truncate dropdown text */\n", | |
| " white-space: nowrap;\n", | |
| "\ttext-overflow: ellipsis;\n", | |
| "\toverflow: hidden;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-dropdown:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Action dropdown\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions {\n", | |
| " width: var(--m2g-h);\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions select {\n", | |
| " opacity: 0;\n", | |
| " width: var(--m2g-h);\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n", | |
| " width: var(--m2g-h);\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Sort dropdown\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort {\n", | |
| " flex: 0 0 200px;\n", | |
| " width: 200px; /* Needed in addition to flex-basis for small sizes! */\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " background: var(--m2g-bg);\n", | |
| " display: flex;\n", | |
| "}\n", | |
| "\n", | |
| "/* Dropdown */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort select {\n", | |
| " flex: 1 1;\n", | |
| " opacity: 0;\n", | |
| " /* padding-right: 70px; Space for "Sort:" */\n", | |
| " box-sizing: border-box;\n", | |
| "}\n", | |
| "\n", | |
| "/* Sort order */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n", | |
| " background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n", | |
| " flex: 0 0 30px;\n", | |
| " height: 100%;\n", | |
| " border-left: var(--m2g-border);\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n", | |
| " transform: rotate(180deg);\n", | |
| " border-left: none;\n", | |
| " border-right: var(--m2g-border);\n", | |
| "}\n", | |
| "\n", | |
| "/* Display */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n", | |
| " right: 31px;\n", | |
| " padding-right: 13px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n", | |
| " content: 'Sort: ';\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n", | |
| "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n", | |
| " background-color: transparent;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/*\n", | |
| " * Search bar\n", | |
| " */\n", | |
| "\n", | |
| "#mols2grid .m2g-search-wrap {\n", | |
| " height: var(--m2g-h);\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: flex-end;\n", | |
| " background: var(--m2g-bg);\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: var(--m2g-br);\n", | |
| "}\n", | |
| "#mols2grid .m2g-searchbar {\n", | |
| " width: 170px;\n", | |
| " height: var(--m2g-h);\n", | |
| " padding: 0 13px;\n", | |
| " border: none;\n", | |
| " color: var(--m2g-black);\n", | |
| " cursor: text;\n", | |
| " background: transparent;\n", | |
| "}\n", | |
| "\n", | |
| "/* Focus state */\n", | |
| "#mols2grid .m2g-search-wrap:focus-within {\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "/* Option buttons */\n", | |
| "#mols2grid .m2g-search-options {\n", | |
| " font-size: 12px;\n", | |
| " display: flex;\n", | |
| " height: calc(1.5em + .75rem);\n", | |
| " line-height: calc(1.5em + .75rem);\n", | |
| " margin-right: 5px;\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " color: var(--m2g-black);\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option {\n", | |
| " background: var(--m2g-black-10);\n", | |
| " padding: 0 13px;\n", | |
| " cursor: default;\n", | |
| " user-select: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:first-child {\n", | |
| " border-radius: 2px 0 0 2px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option:last-child {\n", | |
| " border-radius: 0 2px 2px 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-search-options .m2g-option.sel {\n", | |
| " background: var(--m2g-hl);\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Grid\n", | |
| " */\n", | |
| "\n", | |
| "/* Container */\n", | |
| "#mols2grid .m2g-list {\n", | |
| " display: flex;\n", | |
| " flex-wrap: wrap;\n", | |
| " align-items: flex-start;\n", | |
| " justify-content: flex-start;\n", | |
| " padding: 1px; /* Compensate for negative padding on cell */\n", | |
| " user-select: none;\n", | |
| " margin: 0px;\n", | |
| " margin-top: 20px;\n", | |
| " font-family: 'DejaVu', sans-serif;\n", | |
| " \n", | |
| "}\n", | |
| "\n", | |
| "/* Cell */\n", | |
| "#mols2grid .m2g-cell {\n", | |
| " border: 1px solid #cccccc;\n", | |
| " text-align: center;\n", | |
| " vertical-align: top;\n", | |
| " font-family: var(--font-family);\n", | |
| " padding: 10px;\n", | |
| " padding-top: max(10px, 20px);\n", | |
| " margin: -1px -1px 0 0;\n", | |
| " flex: 1 0 150px;\n", | |
| " position: relative;\n", | |
| " font-size: var(--m2g-fs-cell);\n", | |
| " cursor: pointer;\n", | |
| " color: var(--m2g-black);\n", | |
| " overflow: hidden;\n", | |
| " box-sizing: border-box;\n", | |
| " background-color: white;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell:focus {\n", | |
| " z-index: 1;\n", | |
| " border-color: var(--m2g-hl);\n", | |
| " box-shadow: var(--m2g-hl-shadow);\n", | |
| "}\n", | |
| "\n", | |
| "/* Phantom cells to maintain grid structure with less results */\n", | |
| "#mols2grid .m2g-cell.m2g-phantom {\n", | |
| " border: none;\n", | |
| " pointer-events: none;\n", | |
| " height: 0;\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "\n", | |
| "/* Checkbox & ID */\n", | |
| "#mols2grid .m2g-cb-wrap {\n", | |
| " position: absolute;\n", | |
| " top: 3px;\n", | |
| " left: 3px;\n", | |
| " display: flex;\n", | |
| " border-radius: 2px;\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " padding: 3px;\n", | |
| " padding-right: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n", | |
| " display: none;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n", | |
| "\twidth: 16px;\n", | |
| "\theight: 16px;\n", | |
| "\tbox-sizing: border-box;\n", | |
| "\tbackground: #fff;\n", | |
| "\tborder: var(--m2g-border);\n", | |
| "\tborder-radius: 2px;\n", | |
| " margin-right: 5px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n", | |
| " border: none;\n", | |
| " background-color: var(--m2g-blue);\n", | |
| " background-image: var(--m2g-icn-cb-white);\n", | |
| "}\n", | |
| "#mols2grid .m2g-tooltip {\n", | |
| " /* This is a div spanning full cell size where the\n", | |
| " tooltip is rendered around, because you can't attach\n", | |
| " it to the parent due to list.js limitation. */\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " position: absolute;\n", | |
| " left: 0;\n", | |
| " top: 0;\n", | |
| " z-index: -1;\n", | |
| " pointer-events: none;\n", | |
| " opacity: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell:has(:checked) {\n", | |
| " background: #ffd !important; /* Overrides user-set background color */\n", | |
| "}\n", | |
| "#mols2grid .data-mols2grid-id-display {\n", | |
| " font-size: var(--m2g-fs-cell);\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n", | |
| " padding: 0 5px 0 5px;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cb-wrap .data-name-display {\n", | |
| " font-size: var(--m2g-fs);\n", | |
| " line-height: 16px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Info + callback button wrap (28px high) */\n", | |
| "#mols2grid .m2g-cell-actions {\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " right: 0;\n", | |
| " display: flex;\n", | |
| " flex-direction: row;\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " \n", | |
| " /* background: yellow; */\n", | |
| "}\n", | |
| "\n", | |
| "/* Info button */\n", | |
| "#mols2grid .m2g-info {\n", | |
| " width: 28px;\n", | |
| " height: 28px;\n", | |
| " border-radius: 2px;\n", | |
| " line-height: 28px;\n", | |
| " font-size: min(14px, 12px);\n", | |
| " font-family: Georgia, serif;\n", | |
| " font-style: italic;\n", | |
| " padding: 0;\n", | |
| " text-align: center;\n", | |
| "}\n", | |
| "#mols2grid .m2g-keep-tooltip .m2g-info {\n", | |
| " color: #fff;\n", | |
| "}\n", | |
| "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n", | |
| " content: 'i';\n", | |
| " width: 18px;\n", | |
| " height: 18px;\n", | |
| " line-height: 18px;\n", | |
| " background: var(--m2g-hl);\n", | |
| " position: absolute;\n", | |
| " left: 5px;\n", | |
| " top: 5px;\n", | |
| " border-radius: 9px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Callback button */\n", | |
| "#mols2grid .m2g-callback {\n", | |
| " width: 28px;\n", | |
| " height: 28px;\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "#mols2grid .m2g-callback::after {\n", | |
| " content: '';\n", | |
| " display: block;\n", | |
| " width: 16px;\n", | |
| " height: 16px;\n", | |
| " margin: 6px;\n", | |
| " border: var(--m2g-border);\n", | |
| " border-radius: 2px;\n", | |
| " background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n", | |
| " transform: rotate(-90deg);\n", | |
| "}\n", | |
| "\n", | |
| "/* Image */\n", | |
| "#mols2grid .m2g-cell .data-img {\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell img,\n", | |
| "#mols2grid .m2g-cell svg {\n", | |
| " max-width: 100%;\n", | |
| " height: auto;\n", | |
| " padding: 0;\n", | |
| "}\n", | |
| "#mols2grid .m2g-cell svg > rect:first-child {\n", | |
| " /* Remove the SVG background */\n", | |
| " fill: transparent !important;\n", | |
| "}\n", | |
| "\n", | |
| "/* Text below image */\n", | |
| ".m2g-copy-blink {\n", | |
| " animation: m2g-blink var(--m2g-trans) 3;\n", | |
| "}\n", | |
| "@keyframes m2g-blink {\n", | |
| " 0% {\n", | |
| " opacity: 1;\n", | |
| " }\n", | |
| " 49% {\n", | |
| " opacity: 1;\n", | |
| " }\n", | |
| " 50% {\n", | |
| " opacity: 0;\n", | |
| " }\n", | |
| " 100% {\n", | |
| " opacity: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* Copyable text */\n", | |
| ".copy-me {\n", | |
| " position: relative;\n", | |
| " cursor: pointer;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Modal popup\n", | |
| " * - - -\n", | |
| " * Triggered by make_popup_callback()\n", | |
| " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n", | |
| " */\n", | |
| "\n", | |
| "/* Container */\n", | |
| "#m2g-modal-container {\n", | |
| " display: flex;\n", | |
| " align-items: center;\n", | |
| " justify-content: center;\n", | |
| " background: var(--m2g-black-10);\n", | |
| " position: fixed;\n", | |
| " top: 0;\n", | |
| " left: 0;\n", | |
| " z-index: 1;\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " \n", | |
| " /* Transition */\n", | |
| " opacity: 0;\n", | |
| " transition: opacity var(--m2g-trans) linear;\n", | |
| "}\n", | |
| "\n", | |
| "/* Modal */\n", | |
| "#m2g-modal {\n", | |
| " background: #fff;\n", | |
| " border-radius: var(--m2g-br);\n", | |
| " box-shadow: 0 0 30px var(--m2g-black-10);\n", | |
| " padding: 20px;\n", | |
| " position: relative;\n", | |
| " max-width: calc(100% - 80px);\n", | |
| " max-height: calc(100% - 80px);\n", | |
| " display: flex;\n", | |
| " flex-direction: column;\n", | |
| " min-width: 26px;\n", | |
| "\n", | |
| " /* Transition */\n", | |
| " opacity: 0;\n", | |
| " transform: translate(0, 5px);\n", | |
| " transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header {\n", | |
| " flex: 0 0 26px;\n", | |
| " margin-bottom: 10px;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header h2 {\n", | |
| " margin-bottom: 0;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-header h2 + p {\n", | |
| " font-size: 15px;\n", | |
| "}\n", | |
| "#m2g-modal .m2g-modal-body {\n", | |
| " flex: 1;\n", | |
| " position: relative;\n", | |
| "}\n", | |
| "\n", | |
| "/* Transition */\n", | |
| "#m2g-modal-container.show {\n", | |
| " opacity: 1;\n", | |
| "}\n", | |
| "#m2g-modal-container.show #m2g-modal {\n", | |
| " opacity: 1;\n", | |
| " transform: translate(0, 0);\n", | |
| "}\n", | |
| "\n", | |
| "/* Header + close btn */\n", | |
| "#m2g-modal h2 {\n", | |
| " line-height: 26px;\n", | |
| " padding-right: 40px;\n", | |
| " text-transform: capitalize;\n", | |
| "}\n", | |
| "#m2g-modal h3 {\n", | |
| " \n", | |
| "}\n", | |
| "#m2g-modal button.close {\n", | |
| " background: transparent;\n", | |
| " padding: 0;\n", | |
| " color: var(--m2g-black);\n", | |
| " font-size: 1.5rem;\n", | |
| " width: 40px;\n", | |
| " height: 40px;\n", | |
| " position: absolute;\n", | |
| " top: 13px;\n", | |
| " right: 13px;\n", | |
| " border: none;\n", | |
| "}\n", | |
| "\n", | |
| "/* Image */\n", | |
| "#m2g-modal .svg-wrap svg {\n", | |
| " max-width: 100%;\n", | |
| " margin-bottom: 20px;\n", | |
| "}\n", | |
| "\n", | |
| "/* Separator */\n", | |
| "hr {\n", | |
| " width: 100%;\n", | |
| " height: 1px;\n", | |
| " background: #ddd;\n", | |
| " margin: 15px 0;\n", | |
| " border: none;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Hover states\n", | |
| " */\n", | |
| "@media (hover:hover) {\n", | |
| " /* Pagination */\n", | |
| " #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n", | |
| " background: #f0f0f0;\n", | |
| " z-index: 1;\n", | |
| " }\n", | |
| " #mols2grid ul.m2g-pagination li.active + li:hover {\n", | |
| " /* Keeping the hover border consiistent */\n", | |
| " margin-left: 1px;\n", | |
| " border-left: none;\n", | |
| " min-width: 40px;\n", | |
| " }\n", | |
| "\n", | |
| " /* Dropdowns & search */\n", | |
| " #mols2grid .m2g-dropdown:not(:focus-within):hover,\n", | |
| " #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n", | |
| " #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n", | |
| " background-color: #f0f0f0;\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n", | |
| " background: #fff;\n", | |
| " border-color: rgba(0,0,0,.3);\n", | |
| " }\n", | |
| " /* Hocus pocus to have separate hover states for dropdown and arrow */\n", | |
| " #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n", | |
| " background-color: transparent;\n", | |
| " }\n", | |
| "\n", | |
| " /* Search options */\n", | |
| " #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n", | |
| " background: rgba(0,0,0,.15);\n", | |
| " }\n", | |
| "\n", | |
| " /* Grid */\n", | |
| " /* Note: this is in an ::after pseudo element, so the transparent\n", | |
| " hover color plays nice with the cell background color. */\n", | |
| " #mols2grid .m2g-cell:hover::after {\n", | |
| " content: '';\n", | |
| " width: 100%;\n", | |
| " height: 100%;\n", | |
| " position: absolute;\n", | |
| " top: 0;\n", | |
| " left: 0;\n", | |
| " background-color: rgba(0,0,0,0.05);\n", | |
| " pointer-events: none;\n", | |
| " }\n", | |
| "\n", | |
| " /* info button */\n", | |
| " #mols2grid .m2g-info:hover::before {\n", | |
| " content: 'i';\n", | |
| " color: #fff;\n", | |
| " width: 18px;\n", | |
| " height: 18px;\n", | |
| " line-height: 18px;\n", | |
| " background: var(--m2g-hl);\n", | |
| " position: absolute;\n", | |
| " left: 5px;\n", | |
| " top: 5px;\n", | |
| " border-radius: 9px;\n", | |
| " }\n", | |
| " \n", | |
| " /* Callback button */\n", | |
| " #mols2grid .m2g-callback:hover::after {\n", | |
| " background-color: var(--m2g-black);\n", | |
| " background-image: var(--m2g-icn-triangle-white);\n", | |
| " border-color: transparent;\n", | |
| " }\n", | |
| "\n", | |
| " /* Copyable text */\n", | |
| " .copy-me:hover {\n", | |
| " text-decoration: underline;\n", | |
| " text-decoration-color: var(--m2g-blue);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Responsive behavior.\n", | |
| " * - - -\n", | |
| " * Note: container queries won't work in older browsers,\n", | |
| " * but this is purely aesthetical behavior so that's ok.\n", | |
| " * https://caniuse.com/css-container-queries\n", | |
| " */\n", | |
| "\n", | |
| "/* This sets the msg-list div as reference container */\n", | |
| "#mols2grid {\n", | |
| " container-type: inline-size;\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Functions section\n", | |
| " */\n", | |
| "\n", | |
| "/* When there's not enough space to put everything in one row, we break it into two.\n", | |
| " * - - -\n", | |
| " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n", | |
| " * Buffer required because the button width inside the search depends on the font.\n", | |
| " */\n", | |
| "@container (max-width: 870px) {\n", | |
| " #mols2grid .m2g-functions {\n", | |
| " flex-direction: column-reverse;\n", | |
| " gap: 10px;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-row:last-child {\n", | |
| " justify-content: flex-end;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n", | |
| " margin-right: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for pagination + sort on one row,\n", | |
| " * we reduce the sort drodpwon width.\n", | |
| " */\n", | |
| "@container (max-width: 500px) {\n", | |
| " #mols2grid .m2g-functions .m2g-sort {\n", | |
| " width: 80px;\n", | |
| " flex-basis: 80px;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-sort .m2g-display {\n", | |
| " font-size: 0;\n", | |
| " line-height: 0;\n", | |
| " padding-right: 0;\n", | |
| " }\n", | |
| " #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n", | |
| " content: 'Sort';\n", | |
| " font-size: var(--m2g-fs);\n", | |
| " line-height: var(--m2g-h);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for pagination + reduced sort on one row,\n", | |
| " * we reduce the pagination width.\n", | |
| " */\n", | |
| "@container (max-width: 500px) {\n", | |
| " /* We're overriding min-width from different\n", | |
| " locations, including responsive rules */\n", | |
| " #mols2grid ul.m2g-pagination li,\n", | |
| " #mols2grid ul.m2g-pagination li:last-child,\n", | |
| " #mols2grid ul.m2g-pagination li.active + li:hover {\n", | |
| " min-width: 0;\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's not enough room for searchbar + menu\n", | |
| " * we scale down the searchbar to fit the container.\n", | |
| " */\n", | |
| "@container (max-width: 370px) {\n", | |
| " #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n", | |
| " flex: 1;\n", | |
| " }\n", | |
| " #mols2grid .m2g-searchbar {\n", | |
| " width: calc(100% - 50px);\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options {\n", | |
| " width: 50px;\n", | |
| " }\n", | |
| "\n", | |
| " /* Collapse options in T/M buttons */\n", | |
| " #mols2grid .m2g-search-options .m2g-option {\n", | |
| " width: 25px;\n", | |
| " text-align: center;\n", | |
| " padding: 0;\n", | |
| " overflow: hidden;\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options .m2g-option:first-child::before {\n", | |
| " content: 'T\\A'\n", | |
| " }\n", | |
| " #mols2grid .m2g-search-options .m2g-option:last-child::before {\n", | |
| " content: 'S\\A'\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "/**\n", | |
| " * Grid\n", | |
| " */\n", | |
| "\n", | |
| "/* When there's room for 5 columns, fall back to 4 */\n", | |
| "@container (min-width: 599px) and (max-width: 899px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 4);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's room for 7-11 columns, fall back to 6 */\n", | |
| "@container (min-width: 899px) and (max-width: 1799px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 6);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| "/* When there's room for 13+ columns, fall back to 12 */\n", | |
| "@container (min-width: 1799px) {\n", | |
| " #mols2grid .m2g-cell {\n", | |
| " flex-basis: calc(100% / 12);\n", | |
| " }\n", | |
| "}\n", | |
| "\n", | |
| " /* Custom CSS */\n", | |
| " \n", | |
| " </style>\n", | |
| " <script src="https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js"></script>\n", | |
| "<script src="https://code.jquery.com/jquery-3.6.0.min.js" integrity="sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=" crossorigin="anonymous"></script>\n", | |
| "<script src="https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js"></script>\n", | |
| " <script>\n", | |
| " // Set iframe height to fit content.\n", | |
| " function fitIframe(iframe) {\n", | |
| " // Ignore when there's no iframe\n", | |
| " if (!iframe) return\n", | |
| "\n", | |
| " // Only fit height when no specific height was given.\n", | |
| " if (iframe.getAttribute('height')) return;\n", | |
| "\n", | |
| " // Initial fit + refit whenever the window width changes.\n", | |
| " _fit()\n", | |
| " $(window).on('resize', function() {\n", | |
| " if (window.innerWidth != window.prevInnerWidth) {\n", | |
| " window.prevInnerWidth = window.innerWidth\n", | |
| " _fit();\n", | |
| " }\n", | |
| " })\n", | |
| "\n", | |
| " // Fit iframe height to content height.\n", | |
| " function _fit() {\n", | |
| " var height = iframe.contentDocument.body.scrollHeight + 18 + 'px';\n", | |
| " iframe.style.height = height;\n", | |
| " }\n", | |
| " }\n", | |
| "</script>\n", | |
| "\n", | |
| "<!-- prettier-ignore -->\n", | |
| "<script src="https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js" integrity="sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns" crossorigin="anonymous"></script>\n", | |
| " \n", | |
| " <!-- Custom header -->\n", | |
| " \n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " </head>\n", | |
| " <body class="m2g-inside-iframe">\n", | |
| "\n", | |
| "\n", | |
| "\n", | |
| " <div id="mols2grid" class="grid-default">\n", | |
| " <!-- Pagination & search -->\n", | |
| " <div class="m2g-functions">\n", | |
| " \n", | |
| " <div class="m2g-row">\n", | |
| " <!-- Pagination -->\n", | |
| " <ul class="m2g-pagination" class="d-flex"></ul>\n", | |
| " <div class="m2g-gap"></div>\n", | |
| "\n", | |
| " <!-- Sort dropdown -->\n", | |
| " <div class="m2g-dropdown m2g-sort">\n", | |
| " <select>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="mols2grid-id" selected>Index</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Agent">Agent</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Prior">Prior</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Target">Target</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Score">Score</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-SMILES">SMILES</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-SMILES_state">SMILES_state</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Scaffold">Scaffold</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-QED">QED</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-QED-(raw)">QED-(raw)</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Stereo">Stereo</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Stereo-(raw)">Stereo-(raw)</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-ChemProp">ChemProp</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-ChemProp-(raw)">ChemProp-(raw)</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Alerts">Alerts</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-Alerts-(raw)">Alerts-(raw)</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " <option value="data-step">step</option>\n", | |
| " \n", | |
| " \n", | |
| " \n", | |
| " </select>\n", | |
| " <div class="m2g-order"></div>\n", | |
| " <div class="m2g-display">\n", | |
| " Index\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " <div class="m2g-row">\n", | |
| " <!-- Search bar -->\n", | |
| " <div class="m2g-search-wrap">\n", | |
| " <input\n", | |
| " type="text"\n", | |
| " class="m2g-searchbar form-control"\n", | |
| " placeholder="Search"\n", | |
| " aria-label="Search"\n", | |
| " aria-describedby="basic-addon1"\n", | |
| " />\n", | |
| " <div class="m2g-search-options">\n", | |
| " <div class="m2g-option m2g-search-text sel">Text</div>\n", | |
| " <div class="m2g-option m2g-search-smarts">SMARTS</div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| "\n", | |
| " <!-- Action dropdown -->\n", | |
| " <div class="m2g-dropdown m2g-actions">\n", | |
| " <select>\n", | |
| " <option hidden>-</option>\n", | |
| " <option value="select-all">Select all</option>\n", | |
| " <option value="select-matching">Select matching</option>\n", | |
| " <option value="unselect-all">Unselect all</option>\n", | |
| " <option value="invert">Invert</option>\n", | |
| " <option value="copy">Copy to clipboard</option>\n", | |
| " <option value="save-smiles">Save SMILES</option>\n", | |
| " <option value="save-csv">Save CSV</option>\n", | |
| " </select>\n", | |
| " <div class="m2g-icon">\n", | |
| " <svg width="20" height="20" viewBox="0 0 20 20" xmlns="http://www.w3.org/2000/svg">\n", | |
| " <path d="M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z"/>\n", | |
| " </svg>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| " </div>\n", | |
| "\n", | |
| " <!-- Grid -->\n", | |
| " \n", | |
| " <div class="m2g-list"><div class="m2g-cell" data-mols2grid-id="0" tabindex="0"><div class="m2g-cb-wrap"><div class="m2g-cb"></div><div class="data-mols2grid-id-display"></div></div><div class="m2g-cell-actions"><div class="m2g-info">i</div></div><a class="data data-img"></a><div class="data data-Agent" style="display: none;"></div><div class="data data-Prior" style="display: none;"></div><div class="data data-Target" style="display: none;"></div><div class="data data-Score" style="display: none;"></div><div class="data data-SMILES" style="display: none;"></div><div class="data data-SMILES_state" style="display: none;"></div><div class="data data-Scaffold" style="display: none;"></div><div class="data data-QED" style="display: none;"></div><div class="data data-QED-(raw)" style="display: none;"></div><div class="data data-Stereo" style="display: none;"></div><div class="data data-Stereo-(raw)" style="display: none;"></div><div class="data data-ChemProp" style="display: none;"></div><div class="data data-ChemProp-(raw)" style="display: none;"></div><div class="data data-Alerts" style="display: none;"></div><div class="data data-Alerts-(raw)" style="display: none;"></div><div class="data data-step" style="display: none;"></div><div class="m2g-tooltip" data-toggle="popover" data-content="."></div></div></div>\n", | |
| " </div>\n", | |
| " <script>\n", | |
| " // list.js\n", | |
| "var listObj = new List('mols2grid', {\n", | |
| " listClass: 'm2g-list',\n", | |
| " valueNames: [{data: ['mols2grid-id']}, 'data-Prior', 'data-SMILES', 'data-mols2grid-id', 'data-img', 'data-Score', 'data-ChemProp', 'data-step', 'data-Agent', 'data-SMILES_state', 'data-QED', 'data-Stereo', 'data-Alerts-(raw)', 'data-Target', 'data-Alerts', 'data-Stereo-(raw)', 'data-Scaffold', 'data-ChemProp-(raw)', 'data-QED-(raw)', 'data-mols2grid-id-display', {attr: 'data-content', name: 'm2g-tooltip'}],\n", | |
| " item: '<div class="m2g-cell" data-mols2grid-id="0" tabindex="0"><div class="m2g-cb-wrap"><div class="m2g-cb"></div><div class="data-mols2grid-id-display"></div></div><div class="m2g-cell-actions"><div class="m2g-info">i</div></div><a class="data data-img"></a><div class="data data-Agent" style="display: none;"></div><div class="data data-Prior" style="display: none;"></div><div class="data data-Target" style="display: none;"></div><div class="data data-Score" style="display: none;"></div><div class="data data-SMILES" style="display: none;"></div><div class="data data-SMILES_state" style="display: none;"></div><div class="data data-Scaffold" style="display: none;"></div><div class="data data-QED" style="display: none;"></div><div class="data data-QED-(raw)" style="display: none;"></div><div class="data data-Stereo" style="display: none;"></div><div class="data data-Stereo-(raw)" style="display: none;"></div><div class="data data-ChemProp" style="display: none;"></div><div class="data data-ChemProp-(raw)" style="display: none;"></div><div class="data data-Alerts" style="display: none;"></div><div class="data data-Alerts-(raw)" style="display: none;"></div><div class="data data-step" style="display: none;"></div><div class="m2g-tooltip" data-toggle="popover" data-content="."></div></div>',\n", | |
| " page: 24,\n", | |
| " pagination: {\n", | |
| " paginationClass: "m2g-pagination",\n", | |
| " item: '<li class="page-item"><a class="page page-link" href="#" onclick="event.preventDefault()"></a></li>',\n", | |
| " innerWindow: 1,\n", | |
| " outerWindow: 1,\n", | |
| " },\n", | |
| "});\n", | |
| "listObj.remove("mols2grid-id", "0");\n", | |
| "listObj.add([{"data-Prior": 28.1511, "data-SMILES": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCCCC1", "mols2grid-id": 0, "data-img": null, "data-Score": 0.8034329, "data-ChemProp": 0.6731302, "data-step": 1, "data-Agent": 15.0018, "data-SMILES_state": 1, "data-QED": 0.8287685, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 74.6883, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCCCC1", "data-ChemProp-(raw)": -28.9216, "data-QED-(raw)": 0.8288, "data-mols2grid-id-display": 0, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">15.0018</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">28.1511</span><br><strong>Target</strong>: <span class=\\"copy-me\\">74.6883</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.8034329</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCCCC1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCCCC1</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8287685</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8288</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.6731302</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-28.9216</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">1</span>"}, {"data-Prior": 24.7397, "data-SMILES": "CCn1cnnc1C1CCN(C(=O)c2cc(C)n[nH]2)CC1", "mols2grid-id": 1, "data-img": null, "data-Score": 0.7615361, "data-ChemProp": 0.523284, "data-step": 1, "data-Agent": 22.3956, "data-SMILES_state": 1, "data-QED": 0.9242098, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 72.7369, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=C(c1ccn[nH]1)N1CCC(c2nnc[nH]2)CC1", "data-ChemProp-(raw)": -25.506, "data-QED-(raw)": 0.9242, "data-mols2grid-id-display": 1, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">22.3956</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">24.7397</span><br><strong>Target</strong>: <span class=\\"copy-me\\">72.7369</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7615361</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">CCn1cnnc1C1CCN(C(=O)c2cc(C)n[nH]2)CC1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=C(c1ccn[nH]1)N1CCC(c2nnc[nH]2)CC1</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.9242098</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.9242</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.523284</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-25.506</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">1</span>"}, {"data-Prior": 26.0276, "data-SMILES": "O=c1[nH]c(-c2ccc(Cl)nc2)cc2c1CCCC2", "mols2grid-id": 2, "data-img": null, "data-Score": 0.7398393, "data-ChemProp": 0.5586114, "data-step": 1, "data-Agent": 17.5459, "data-SMILES_state": 1, "data-QED": 0.8015364, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 68.6718, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1[nH]c(-c2cccnc2)cc2c1CCCC2", "data-ChemProp-(raw)": -26.2786, "data-QED-(raw)": 0.8015, "data-mols2grid-id-display": 2, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">17.5459</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">26.0276</span><br><strong>Target</strong>: <span class=\\"copy-me\\">68.6718</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7398393</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]c(-c2ccc(Cl)nc2)cc2c1CCCC2</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c(-c2cccnc2)cc2c1CCCC2</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8015364</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8015</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.5586114</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-26.2786</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">1</span>"}, {"data-Prior": 30.682, "data-SMILES": "O=c1[nH]c(-c2ccc(C3CCCCC3)cc2)nc2c1CCSC2", "mols2grid-id": 3, "data-img": null, "data-Score": 0.879036, "data-ChemProp": 0.7913594, "data-step": 1, "data-Agent": 22.5194, "data-SMILES_state": 1, "data-QED": 0.8960054, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 81.8345, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1[nH]c(-c2ccc(C3CCCCC3)cc2)nc2c1CCSC2", "data-ChemProp-(raw)": -32.2372, "data-QED-(raw)": 0.896, "data-mols2grid-id-display": 3, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">22.5194</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">30.682</span><br><strong>Target</strong>: <span class=\\"copy-me\\">81.8345</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.879036</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]c(-c2ccc(C3CCCCC3)cc2)nc2c1CCSC2</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c(-c2ccc(C3CCCCC3)cc2)nc2c1CCSC2</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8960054</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.896</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.7913594</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-32.2372</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">1</span>"}, {"data-Prior": 19.4576, "data-SMILES": "COc1cc2[nH]c(=S)n(C3CCCCC3)c(=O)c2cc1OC", "mols2grid-id": 4, "data-img": null, "data-Score": 0.7933135, "data-ChemProp": 0.6140517, "data-step": 2, "data-Agent": 17.7102, "data-SMILES_state": 1, "data-QED": 0.8783104, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 82.0866, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1", "data-ChemProp-(raw)": -27.5209, "data-QED-(raw)": 0.8783, "data-mols2grid-id-display": 4, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">17.7102</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">19.4576</span><br><strong>Target</strong>: <span class=\\"copy-me\\">82.0866</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7933135</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">COc1cc2[nH]c(=S)n(C3CCCCC3)c(=O)c2cc1OC</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8783104</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8783</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.6140517</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-27.5209</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">2</span>"}, {"data-Prior": 35.3051, "data-SMILES": "O=C(C1CC1)N1CCN(c2nc3c(c(=O)[nH]2)CC(F)(F)CC3)CC1", "mols2grid-id": 5, "data-img": null, "data-Score": 0.7693324, "data-ChemProp": 0.5700132, "data-step": 2, "data-Agent": 14.1346, "data-SMILES_state": 1, "data-QED": 0.8718045, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 63.1694, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=C(C1CC1)N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1", "data-ChemProp-(raw)": -26.5304, "data-QED-(raw)": 0.8718, "data-mols2grid-id-display": 5, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">14.1346</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">35.3051</span><br><strong>Target</strong>: <span class=\\"copy-me\\">63.1694</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7693324</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">O=C(C1CC1)N1CCN(c2nc3c(c(=O)[nH]2)CC(F)(F)CC3)CC1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=C(C1CC1)N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8718045</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8718</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.5700132</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-26.5304</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">2</span>"}, {"data-Prior": 34.0454, "data-SMILES": "COCC1(N2CCC(n3c(=O)[nH]c4cc(C#N)ccc43)CC2)CCCCC1", "mols2grid-id": 6, "data-img": null, "data-Score": 0.7719272, "data-ChemProp": 0.557536, "data-step": 3, "data-Agent": 21.7621, "data-SMILES_state": 1, "data-QED": 0.8993541, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 64.7613, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1", "data-ChemProp-(raw)": -26.2549, "data-QED-(raw)": 0.8994, "data-mols2grid-id-display": 6, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">21.7621</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">34.0454</span><br><strong>Target</strong>: <span class=\\"copy-me\\">64.7613</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7719272</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">COCC1(N2CCC(n3c(=O)[nH]c4cc(C#N)ccc43)CC2)CCCCC1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8993541</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8994</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.557536</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-26.2549</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">3</span>"}, {"data-Prior": 22.8282, "data-SMILES": "CC1CCc2nc(N3CCCCC3)[nH]c(=O)c2C1", "mols2grid-id": 7, "data-img": null, "data-Score": 0.0076823, "data-ChemProp": 0.6007216, "data-step": 3, "data-Agent": 12.3183, "data-SMILES_state": 1, "data-QED": 0.8240798, "data-Stereo": 0.0, "data-Alerts-(raw)": 1.0, "data-Target": -21.8449, "data-Alerts": 1.0, "data-Stereo-(raw)": 1.0, "data-Scaffold": "O=c1[nH]c(N2CCCCC2)nc2c1CCCC2", "data-ChemProp-(raw)": -27.2175, "data-QED-(raw)": 0.8241, "data-mols2grid-id-display": 7, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">12.3183</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">22.8282</span><br><strong>Target</strong>: <span class=\\"copy-me\\">-21.8449</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.0076823</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">CC1CCc2nc(N3CCCCC3)[nH]c(=O)c2C1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c(N2CCCCC2)nc2c1CCCC2</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8240798</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8241</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.6007216</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-27.2175</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">3</span>"}, 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"O=c1[nH]c(CCc2cccnc2)nc2c1CCCC2", "data-ChemProp-(raw)": -26.1095, "data-QED-(raw)": 0.9099, "data-mols2grid-id-display": 135, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">16.8093</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">25.9347</span><br><strong>Target</strong>: <span class=\\"copy-me\\">72.8609</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7718413</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">O=c1[nH]c(CCc2cccnc2)nc2c1CCCC2</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c(CCc2cccnc2)nc2c1CCCC2</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.9098871</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.9099</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.5509182</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-26.1095</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">35</span>"}, {"data-Prior": 21.6454, "data-SMILES": "CC1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1", "mols2grid-id": 136, "data-img": null, "data-Score": 0.7814032, "data-ChemProp": 0.6285857, "data-step": 35, "data-Agent": 11.8836, "data-SMILES_state": 1, "data-QED": 0.8240798, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 78.3742, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1[nH]c(N2CCCCC2)nc2c1CCCC2", "data-ChemProp-(raw)": -27.8563, "data-QED-(raw)": 0.8241, "data-mols2grid-id-display": 136, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">11.8836</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">21.6454</span><br><strong>Target</strong>: <span class=\\"copy-me\\">78.3742</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7814032</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">CC1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1[nH]c(N2CCCCC2)nc2c1CCCC2</span><br><strong>QED</strong>: <span class=\\"copy-me\\">0.8240798</span><br><strong>QED (raw)</strong>: <span class=\\"copy-me\\">0.8241</span><br><strong>Stereo</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Stereo (raw)</strong>: <span class=\\"copy-me\\">0.0</span><br><strong>ChemProp</strong>: <span class=\\"copy-me\\">0.6285857</span><br><strong>ChemProp (raw)</strong>: <span class=\\"copy-me\\">-27.8563</span><br><strong>Alerts</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>Alerts (raw)</strong>: <span class=\\"copy-me\\">1.0</span><br><strong>step</strong>: <span class=\\"copy-me\\">35</span>"}, {"data-Prior": 40.2948, "data-SMILES": "CC(C)(C#N)CC(C)(C)CC(=O)Nc1cccn(Cc2ccccn2)c1=O", "mols2grid-id": 137, "data-img": null, "data-Score": 0.7728851, "data-ChemProp": 0.6203197, "data-step": 36, "data-Agent": 33.3839, "data-SMILES_state": 1, "data-QED": 0.8110064, "data-Stereo": 1.0, "data-Alerts-(raw)": 1.0, "data-Target": 58.6345, "data-Alerts": 1.0, "data-Stereo-(raw)": 0.0, "data-Scaffold": "O=c1ccccn1Cc1ccccn1", "data-ChemProp-(raw)": -27.665, "data-QED-(raw)": 0.811, "data-mols2grid-id-display": 137, "m2g-tooltip": "<strong>Agent</strong>: <span class=\\"copy-me\\">33.3839</span><br><strong>Prior</strong>: <span class=\\"copy-me\\">40.2948</span><br><strong>Target</strong>: <span class=\\"copy-me\\">58.6345</span><br><strong>Score</strong>: <span class=\\"copy-me\\">0.7728851</span><br><strong>SMILES</strong>: <span class=\\"copy-me\\">CC(C)(C#N)CC(C)(C)CC(=O)Nc1cccn(Cc2ccccn2)c1=O</span><br><strong>SMILES_state</strong>: <span class=\\"copy-me\\">1</span><br><strong>Scaffold</strong>: <span class=\\"copy-me\\">O=c1ccccn1Cc1ccccn1</span><br><strong>QED</strong>: <span class=\\" |
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