{
  "cells": [
    {
      "cell_type": "code",
      "source": [
        "import pandas as pd\n",
        "\n",
        "df = pd.read_csv('/content/hERG_bioactivity_pIC50.csv')\n",
        "df.head(2)"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 112
        },
        "id": "yTbMCnfJWedP",
        "outputId": "4b5357c2-0c53-40bd-f783-00c8306e79b7"
      },
      "execution_count": 3,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "  assay_chembl_id                                  assay_description  \\\n",
              "0    CHEMBL841079                 Inhibition of hERG currents Kv11.1   \n",
              "1    CHEMBL691014  K+ channel blocking activity in human embryoni...   \n",
              "\n",
              "                                    canonical_smiles      Source         Name  \\\n",
              "0  O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc...  J Med Chem  CHEMBL12713   \n",
              "1  O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F...  J Med Chem   CHEMBL1108   \n",
              "\n",
              "   hERG_uM Activity     pIC50  \n",
              "0   0.0140      Yes  7.853872  \n",
              "1   0.0322      Yes  7.492144  "
            ],
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              "\n",
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              "          document.querySelector('#df-f8f66aac-1f95-4c5d-bb00-1eac6d729ab8 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
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              "          const element = document.querySelector('#df-f8f66aac-1f95-4c5d-bb00-1eac6d729ab8');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
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              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 3
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "selection = ['Name','canonical_smiles','hERG_uM', 'Activity']\n",
        "df1 = df[selection]\n",
        "df1\n",
        ""
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 424
        },
        "id": "q5bLx9uZXmsn",
        "outputId": "78808486-b5d4-40cf-8f43-f3b5bc89e377"
      },
      "execution_count": 4,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "               Name                                   canonical_smiles  \\\n",
              "0       CHEMBL12713  O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc...   \n",
              "1        CHEMBL1108  O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F...   \n",
              "2        CHEMBL6966  COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C...   \n",
              "3        CHEMBL1107  CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(...   \n",
              "4         CHEMBL998       CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1   \n",
              "...             ...                                                ...   \n",
              "2963  CHEMBL5081517  CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)c...   \n",
              "2964  CHEMBL5072442  CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N4C...   \n",
              "2965  CHEMBL5093378  Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)...   \n",
              "2966  CHEMBL5070887  Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO...   \n",
              "2967  CHEMBL5087175  Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3...   \n",
              "\n",
              "      hERG_uM Activity  \n",
              "0      0.0140      Yes  \n",
              "1      0.0322      Yes  \n",
              "2      0.1430      Yes  \n",
              "3      0.1960      Yes  \n",
              "4      0.1730      Yes  \n",
              "...       ...      ...  \n",
              "2963  44.0000       No  \n",
              "2964  33.0000       No  \n",
              "2965   0.6700      Yes  \n",
              "2966   0.0140      Yes  \n",
              "2967  51.0000       No  \n",
              "\n",
              "[2968 rows x 4 columns]"
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              "      <th>3</th>\n",
              "      <td>CHEMBL1107</td>\n",
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              "      <th>4</th>\n",
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              "      <td>CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)c...</td>\n",
              "      <td>44.0000</td>\n",
              "      <td>No</td>\n",
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              "      <td>33.0000</td>\n",
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              "      <th>2965</th>\n",
              "      <td>CHEMBL5093378</td>\n",
              "      <td>Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)...</td>\n",
              "      <td>0.6700</td>\n",
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              "    <tr>\n",
              "      <th>2966</th>\n",
              "      <td>CHEMBL5070887</td>\n",
              "      <td>Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO...</td>\n",
              "      <td>0.0140</td>\n",
              "      <td>Yes</td>\n",
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              "    <tr>\n",
              "      <th>2967</th>\n",
              "      <td>CHEMBL5087175</td>\n",
              "      <td>Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3...</td>\n",
              "      <td>51.0000</td>\n",
              "      <td>No</td>\n",
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              "  [theme=dark] .colab-df-quickchart:hover {\n",
              "    background-color: #434B5C;\n",
              "    box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "    filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "    fill: #FFFFFF;\n",
              "  }\n",
              "</style>\n",
              "\n",
              "    <script>\n",
              "      async function quickchart(key) {\n",
              "        const containerElement = document.querySelector('#' + key);\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      }\n",
              "    </script>\n",
              "\n",
              "      <script>\n",
              "\n",
              "function displayQuickchartButton(domScope) {\n",
              "  let quickchartButtonEl =\n",
              "    domScope.querySelector('#df-b0e3e548-b795-4afa-844b-629512cea798 button.colab-df-quickchart');\n",
              "  quickchartButtonEl.style.display =\n",
              "    google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "}\n",
              "\n",
              "        displayQuickchartButton(document);\n",
              "      </script>\n",
              "      <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      border-radius: 50%;\n",
              "      cursor: pointer;\n",
              "      display: none;\n",
              "      fill: #1967D2;\n",
              "      height: 32px;\n",
              "      padding: 0 0 0 0;\n",
              "      width: 32px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert:hover {\n",
              "      background-color: #E2EBFA;\n",
              "      box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
              "      background-color: #3B4455;\n",
              "      fill: #D2E3FC;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
              "      background-color: #434B5C;\n",
              "      box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "      filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "      fill: #FFFFFF;\n",
              "    }\n",
              "  </style>\n",
              "\n",
              "      <script>\n",
              "        const buttonEl =\n",
              "          document.querySelector('#df-4fa8c437-adde-4f82-8a3d-a9151af84248 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-4fa8c437-adde-4f82-8a3d-a9151af84248');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 4
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "selection = ['canonical_smiles','Name']\n",
        "df1_selection = df1[selection]\n",
        "df1_selection.to_csv('molecule.smi', sep='\\t', index=False, header=False)"
      ],
      "metadata": {
        "id": "wAd0BAOVW-Zt"
      },
      "execution_count": 6,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "! cat molecule.smi"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "DB5BW1nfX6mM",
        "outputId": "f4174999-08b8-4501-a44b-dd9b64e5a00f"
      },
      "execution_count": 8,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C\tCHEMBL370805\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1\tCHEMBL472\n",
            "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12\tCHEMBL192\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1\tCHEMBL850\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1\tCHEMBL123558\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "CN(C)CCN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21\tCHEMBL128007\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1\tCHEMBL443476\n",
            "O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1\tCHEMBL53661\n",
            "O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12186\n",
            "O=C1NCCN1CCN1CCC(C2CN(c3ccc(F)cc3)c3ccccc32)CC1\tCHEMBL556312\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "O=C(O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL55835\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "Fc1ccc(-n2cc(C3CCN(CCN4CCN=C4S)CC3)c3ccccc32)cc1\tCHEMBL298978\n",
            "O=C(O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL300927\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL301956\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1\tCHEMBL12780\n",
            "COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL415944\n",
            "CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(C3CCc4cc(C#N)ccc4C3)CC1)O2\tCHEMBL52627\n",
            "CC(C)(O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL52832\n",
            "COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL52999\n",
            "Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1\tCHEMBL273235\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL60796\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CSc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl\tCHEMBL3350235\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1\tCHEMBL533\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C\tCHEMBL517\n",
            "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL4\n",
            "CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O\tCHEMBL1788206\n",
            "CN1Cc2ccccc2[C@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1.Cl\tCHEMBL1788304\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O\tCHEMBL8\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC\tCHEMBL22\n",
            "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1\tCHEMBL1000\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL1741\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL1741\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC\tCHEMBL96153\n",
            "COc1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1OC\tCHEMBL94664\n",
            "NC1=NCC2c3ccccc3Cc3ccccc3N12\tCHEMBL1106\n",
            "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL46\n",
            "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12\tCHEMBL1294\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "CN1Cc2ccccc2[C@@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1.Cl\tCHEMBL2092890\n",
            "Cl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL1712\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21\tCHEMBL368895\n",
            "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N\tCHEMBL180672\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl\tCHEMBL537847\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL532\n",
            "CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1\tCHEMBL1264\n",
            "NCC(O)COc1ccccc1C(=O)CCc1ccccc1\tCHEMBL1365\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL1741\n",
            "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1\tCHEMBL1000\n",
            "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1\tCHEMBL16\n",
            "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O\tCHEMBL40\n",
            "Nc1ccncc1\tCHEMBL284348\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2\tCHEMBL129583\n",
            "CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1\tCHEMBL182977\n",
            "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1\tCHEMBL533\n",
            "COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC\tCHEMBL182646\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC\tCHEMBL96153\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1\tCHEMBL9484\n",
            "CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1\tCHEMBL362103\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12\tCHEMBL723\n",
            "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1\tCHEMBL123558\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C\tCHEMBL363295\n",
            "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1\tCHEMBL631\n",
            "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1\tCHEMBL1097\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O\tCHEMBL448\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1CCc1ccccc1\tCHEMBL362721\n",
            "COc1ccc(CCNCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC\tCHEMBL184461\n",
            "NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F\tCHEMBL182223\n",
            "NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F\tCHEMBL435882\n",
            "CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F\tCHEMBL364102\n",
            "NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1\tCHEMBL186730\n",
            "NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(=O)O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1\tCHEMBL188068\n",
            "C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F\tCHEMBL195378\n",
            "COc1ccc([C@@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1\tCHEMBL196983\n",
            "COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2\tCHEMBL197467\n",
            "COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccccc2)n1\tCHEMBL197243\n",
            "COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1\tCHEMBL197304\n",
            "Clc1ccc(-c2nc(COc3ccccc3CN3CCCCCCC3)cs2)cc1\tCHEMBL195180\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1\tCHEMBL533\n",
            "Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL92870\n",
            "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1\tCHEMBL1382\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(C3NOc4cc(F)ccc43)CC1)CCCC2\tCHEMBL364512\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC\tCHEMBL96153\n",
            "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12\tCHEMBL1294\n",
            "CCOC(=O)C1(c2ccccc2)CCN(C)CC1\tCHEMBL607\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL46\n",
            "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1\tCHEMBL1000\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "C/C=C1/N(C)C(C)CC1(c1ccccc1)c1ccccc1\tCHEMBL196431\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL1741\n",
            "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C\tCHEMBL517\n",
            "NC1=NCC2c3ccccc3Cc3ccccc3N12\tCHEMBL1106\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "CCN(CC)CCNC(=O)c1ccc(N)cc1\tCHEMBL640\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341\tCHEMBL485\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O\tCHEMBL8\n",
            "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5\tCHEMBL70\n",
            "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL4\n",
            "C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N21\tCHEMBL203230\n",
            "CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1\tCHEMBL381533\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1\tCHEMBL210537\n",
            "CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1\tCHEMBL205285\n",
            "CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc5c(N)noc5c4)C[C@H]23)CC1\tCHEMBL209964\n",
            "CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(CCCc3ccc(Cl)cc3)C2)C1\tCHEMBL375330\n",
            "COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1\tCHEMBL206081\n",
            "N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1\tCHEMBL387417\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL214021\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1\tCHEMBL217789\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1\tCHEMBL217706\n",
            "CCc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1\tCHEMBL214377\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1\tCHEMBL213715\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1\tCHEMBL215631\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1\tCHEMBL214731\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1\tCHEMBL387178\n",
            "COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F\tCHEMBL217442\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1\tCHEMBL387418\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1\tCHEMBL214767\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1\tCHEMBL204828\n",
            "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL213761\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL217707\n",
            "CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1\tCHEMBL216680\n",
            "CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1\tCHEMBL384487\n",
            "COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F\tCHEMBL214768\n",
            "COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(F)c1\tCHEMBL387309\n",
            "O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL216225\n",
            "COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1\tCHEMBL217593\n",
            "COc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1\tCHEMBL217400\n",
            "O=C(NC1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL425448\n",
            "O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL217105\n",
            "COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(F)c3)c2c1\tCHEMBL215023\n",
            "COc1ccc2c(=O)n(C[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2c1\tCHEMBL217571\n",
            "COc1ccc2c(=O)n(C[C@H](O)CO)c(C#N)c(-c3ccccc3)c2c1\tCHEMBL216894\n",
            "COc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1\tCHEMBL214969\n",
            "O=C(NC1CCN(Cc2ccc3ncoc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL216524\n",
            "O=C(NC1CCN(Cc2ccc3oc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL216323\n",
            "O=C(NC1CCN(Cc2ccc3ccc(=O)[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL216482\n",
            "Cn1c(=O)ccc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc21\tCHEMBL266725\n",
            "O=C(NC1CCN(Cc2ccc3ccc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL386281\n",
            "CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1\tCHEMBL216680\n",
            "CC(=O)Nc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1\tCHEMBL269352\n",
            "CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2\tCHEMBL215661\n",
            "C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F\tCHEMBL438992\n",
            "CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F\tCHEMBL375745\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1\tCHEMBL48029\n",
            "CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1\tCHEMBL225090\n",
            "CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5Cl)c4)n[nH]c2-3)CC1\tCHEMBL225318\n",
            "CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1\tCHEMBL387972\n",
            "CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1\tCHEMBL225334\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC1(C)C2=C3CC4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C\tCHEMBL227000\n",
            "Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1.O=C(O)C(F)(F)F\tCHEMBL231397\n",
            "N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F\tCHEMBL231396\n",
            "N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F\tCHEMBL231294\n",
            "CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1\tCHEMBL244347\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1\tCHEMBL242602\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1\tCHEMBL390649\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1\tCHEMBL245118\n",
            "COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1\tCHEMBL244945\n",
            "COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1\tCHEMBL242600\n",
            "COc1ccccc1-c1nnc(SCCCN2CCc3ccc(-c4cc(C)on4)cc3CC2)n1C\tCHEMBL390429\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCC(C)CC4)n2C)CC3)no1\tCHEMBL243860\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCCC4)n2C)CC3)no1\tCHEMBL243859\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1\tCHEMBL243474\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(F)(F)F)n2C)CC3)no1\tCHEMBL243900\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1\tCHEMBL243899\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(F)c4)n2C)CC3)no1\tCHEMBL244280\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1\tCHEMBL397222\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1\tCHEMBL244279\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1\tCHEMBL244278\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1\tCHEMBL244087\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1\tCHEMBL395743\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)no1\tCHEMBL244086\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccncc4)n2C)CC3)no1\tCHEMBL244085\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccn4)n2C)CC3)no1\tCHEMBL243898\n",
            "Cc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1\tCHEMBL395742\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)no1\tCHEMBL243897\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1\tCHEMBL243896\n",
            "Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1\tCHEMBL243708\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1\tCHEMBL243707\n",
            "Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1\tCHEMBL244277\n",
            "Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5[nH]ccc5c4)n2C)CC3)o1\tCHEMBL244276\n",
            "Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cc5ccccc5[nH]4)n2C)CC3)o1\tCHEMBL397429\n",
            "Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)o1\tCHEMBL244275\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6ncc(C)o6)cc5CC4)n3C)cccc2n1\tCHEMBL244084\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1\tCHEMBL243707\n",
            "CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N\tCHEMBL233047\n",
            "CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1\tCHEMBL237337\n",
            "Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1\tCHEMBL559206\n",
            "Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1\tCHEMBL540634\n",
            "C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO\tCHEMBL239724\n",
            "C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO\tCHEMBL239081\n",
            "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO\tCHEMBL238872\n",
            "O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO\tCHEMBL240394\n",
            "O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO\tCHEMBL240185\n",
            "Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl\tCHEMBL536991\n",
            "O=C(NCCN1CCCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1\tCHEMBL246050\n",
            "CC(C)CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F\tCHEMBL394639\n",
            "O=C(NC1CCN(Cc2ccc(OCCCN(C3CC3)C3CC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL247891\n",
            "O=C(NC1CCN(Cc2ccc(OCCCN3CCOCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL247690\n",
            "O=C(NC1CCN(Cc2ccc(OCCCN3CCCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1\tCHEMBL248297\n",
            "CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F\tCHEMBL248296\n",
            "C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl\tCHEMBL392825\n",
            "C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl\tCHEMBL245379\n",
            "Cl.N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1\tCHEMBL395213\n",
            "CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN)c1ccccc1\tCHEMBL250127\n",
            "Cc1nnc(-c2ccc(CN3C[C@H](N)[C@H](C(=O)N4CCC[C@H]4C#N)C3)cc2)o1\tCHEMBL399726\n",
            "CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1\tCHEMBL250689\n",
            "C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1\tCHEMBL251241\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1\tCHEMBL428594\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1\tCHEMBL255511\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1\tCHEMBL256954\n",
            "CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cc(Cl)ncn3)CC2)C1\tCHEMBL401608\n",
            "CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1\tCHEMBL429849\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(O)c3)CC2)C1\tCHEMBL255312\n",
            "COc1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(C)C)C3)CC2)c1\tCHEMBL403033\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(F)c3)CC2)C1\tCHEMBL258246\n",
            "CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1\tCHEMBL428602\n",
            "CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1\tCHEMBL255513\n",
            "Cc1cccnc1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1\tCHEMBL255431\n",
            "Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1\tCHEMBL301454\n",
            "Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1\tCHEMBL62152\n",
            "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1\tCHEMBL61536\n",
            "Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1\tCHEMBL58387\n",
            "CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12\tCHEMBL403594\n",
            "Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1\tCHEMBL272297\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1\tCHEMBL402853\n",
            "Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1\tCHEMBL270376\n",
            "Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1\tCHEMBL270387\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C\tCHEMBL402215\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1\tCHEMBL271034\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCc3nc4cc(C(F)(F)F)ccn4c3CC2)n1C\tCHEMBL272588\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6cc(C(F)(F)F)ccn6c5CC4)n3C)cccc2n1\tCHEMBL411293\n",
            "Cc1ccn2c3c(nc2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3\tCHEMBL257717\n",
            "CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3\tCHEMBL256442\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCC(=O)N6)n3C)cccc2n1\tCHEMBL271066\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1\tCHEMBL408169\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C\tCHEMBL257536\n",
            "Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3\tCHEMBL401576\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1\tCHEMBL257946\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1\tCHEMBL270567\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C\tCHEMBL271083\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1\tCHEMBL270227\n",
            "CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3\tCHEMBL271096\n",
            "Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3\tCHEMBL256653\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6cc5CC4)n3C)cccc2n1\tCHEMBL429132\n",
            "CCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3\tCHEMBL402826\n",
            "Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3\tCHEMBL255827\n",
            "Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1\tCHEMBL257900\n",
            "Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1\tCHEMBL408208\n",
            "Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1\tCHEMBL256650\n",
            "Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1\tCHEMBL271097\n",
            "Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1\tCHEMBL257369\n",
            "Cc1nc2cc3c(cc2o1)CCN(CCCCSc1nnc(-c2ocnc2C)n1C)CC3\tCHEMBL271073\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(C)c5CC4)n3C)cccc2n1\tCHEMBL402087\n",
            "CCc1nc2cc3c(c(C)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3\tCHEMBL401752\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(Br)c5CC4)n3C)cccc2n1\tCHEMBL255566\n",
            "CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3\tCHEMBL271631\n",
            "Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1\tCHEMBL272300\n",
            "Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1\tCHEMBL270853\n",
            "OCc1ccc(OC2CCN(CC3CCNCC3)CC2)cc1Cl\tCHEMBL272241\n",
            "O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1C[C@H](O)CO1\tCHEMBL439304\n",
            "O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL271801\n",
            "COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc(Cl)cc2)CC3)c1\tCHEMBL409648\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL429436\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2\tCHEMBL270971\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2\tCHEMBL271128\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccn1)CC2\tCHEMBL271127\n",
            "O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1\tCHEMBL271768\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2\tCHEMBL409224\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1\tCHEMBL259243\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccnc(N)c1)CC2\tCHEMBL429924\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccn1)CC2\tCHEMBL271127\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccc1-c1nnn[nH]1)CC2\tCHEMBL410862\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc(Cl)c(Cl)cc1C(=O)O)CC2\tCHEMBL408483\n",
            "O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL409449\n",
            "O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)c1\tCHEMBL270116\n",
            "O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL272842\n",
            "N#CCCN1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL271766\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccc1C(=O)O)CC2\tCHEMBL272441\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc(N)ccn1)CC2\tCHEMBL272846\n",
            "Cc1ccc(C(=O)O)c(C(=O)N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)c1\tCHEMBL429763\n",
            "O=C(O)c1ccccc1C(=O)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL272242\n",
            "CS(=O)(=O)c1ccc(CC(C(=O)O)N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1\tCHEMBL429581\n",
            "O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)n1\tCHEMBL271998\n",
            "O=C(O)CN1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL406028\n",
            "Cc1ncc(N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1C(=O)O\tCHEMBL411448\n",
            "O=C(O)[C@H](Cc1ccccn1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL271405\n",
            "CCC1C[C@H](N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1\tCHEMBL271971\n",
            "COC(=O)CCCN1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1\tCHEMBL402450\n",
            "COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1\tCHEMBL411118\n",
            "Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1\tCHEMBL270467\n",
            "Cc1cc(C)n(-c2cc(NC(=O)CCN(C)C)nc(-c3ccc(C)o3)n2)n1\tCHEMBL410234\n",
            "CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1\tCHEMBL409229\n",
            "Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1\tCHEMBL271606\n",
            "Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1\tCHEMBL409419\n",
            "C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F\tCHEMBL437206\n",
            "CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F\tCHEMBL445674\n",
            "COC1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21\tCHEMBL410832\n",
            "CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1\tCHEMBL259732\n",
            "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1\tCHEMBL472\n",
            "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12\tCHEMBL43\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL428411\n",
            "CN(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL513608\n",
            "CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1\tCHEMBL362103\n",
            "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1\tCHEMBL472363\n",
            "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1\tCHEMBL512185\n",
            "CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1\tCHEMBL498411\n",
            "CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1\tCHEMBL496555\n",
            "CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1\tCHEMBL497999\n",
            "C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1\tCHEMBL465956\n",
            "C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1\tCHEMBL522964\n",
            "N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL526466\n",
            "CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1\tCHEMBL210537\n",
            "N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL516874\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL1688\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL524352\n",
            "N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL501480\n",
            "N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL525413\n",
            "N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL525413\n",
            "N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCCc3cncn3C2)C1=O\tCHEMBL498260\n",
            "CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@@H]1C2=O\tCHEMBL498100\n",
            "N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL526466\n",
            "N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O\tCHEMBL516874\n",
            "N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1\tCHEMBL312137\n",
            "N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1\tCHEMBL484816\n",
            "N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3O)C2=O)cc1\tCHEMBL485161\n",
            "CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O\tCHEMBL100415\n",
            "N#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1\tCHEMBL327946\n",
            "N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1\tCHEMBL329067\n",
            "N#Cc1ccc(Cn2cncc2CN(CCCN)[C@H]2CCN(Cc3ccccc3)C2=O)cc1\tCHEMBL322007\n",
            "N#Cc1ccc(Cn2cncc2CN(CCN2CCOCC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1\tCHEMBL526277\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL1688\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O\tCHEMBL98553\n",
            "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC\tCHEMBL22\n",
            "COc1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1OC\tCHEMBL94664\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL60796\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC\tCHEMBL96153\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12\tCHEMBL1294\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL46\n",
            "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL4\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1\tCHEMBL533\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "NC1=NCC2c3ccccc3Cc3ccccc3N12\tCHEMBL1106\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C\tCHEMBL517\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL1741\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O\tCHEMBL8\n",
            "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1\tCHEMBL1000\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1\tCHEMBL521851\n",
            "C1=C(c2ccccc2)c2ccccc2OC12CCNCC2\tCHEMBL492447\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1\tCHEMBL494480\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(O)ccc32)cc1\tCHEMBL495094\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C)CC3)Oc3ccccc32)cc1\tCHEMBL494275\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(C)=O)CC3)Oc3ccccc32)cc1\tCHEMBL494274\n",
            "CCN(CC)C(=O)c1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1\tCHEMBL523204\n",
            "COC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1\tCHEMBL494265\n",
            "Oc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1\tCHEMBL495074\n",
            "COc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1\tCHEMBL495073\n",
            "FC(F)(F)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1\tCHEMBL492449\n",
            "Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1\tCHEMBL492448\n",
            "CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1\tCHEMBL492438\n",
            "CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1\tCHEMBL493712\n",
            "CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1\tCHEMBL495328\n",
            "CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1\tCHEMBL493087\n",
            "CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1\tCHEMBL494105\n",
            "CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1\tCHEMBL494504\n",
            "CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1\tCHEMBL524038\n",
            "CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1\tCHEMBL492620\n",
            "CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1\tCHEMBL523167\n",
            "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C\tCHEMBL45816\n",
            "CCC(C)C(C)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1\tCHEMBL522697\n",
            "O=C(NCC1CCN(Cc2ccc(Br)nc2)CC1)c1cc(Cl)cc(Cl)c1\tCHEMBL523535\n",
            "O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cc(Cl)cc(Cl)c1\tCHEMBL523525\n",
            "CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1\tCHEMBL488294\n",
            "Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1\tCHEMBL488295\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1\tCHEMBL486162\n",
            "Cc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1\tCHEMBL485123\n",
            "Cc1nccnc1C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1\tCHEMBL485124\n",
            "N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1\tCHEMBL485125\n",
            "O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2)CC1\tCHEMBL519252\n",
            "O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1\tCHEMBL487708\n",
            "O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1\tCHEMBL520543\n",
            "O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1\tCHEMBL490026\n",
            "Cc1n[nH]cc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1\tCHEMBL487912\n",
            "Cc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12\tCHEMBL460893\n",
            "CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1\tCHEMBL488294\n",
            "Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1\tCHEMBL488295\n",
            "CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1\tCHEMBL503652\n",
            "CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1\tCHEMBL481932\n",
            "Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1\tCHEMBL471994\n",
            "Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1\tCHEMBL471994\n",
            "Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1\tCHEMBL513585\n",
            "Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O\tCHEMBL512896\n",
            "O[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21\tCHEMBL486644\n",
            "Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1\tCHEMBL372575\n",
            "O=C(Nc1c(Cl)cncc1Cl)c1cn(-c2ccc(Cl)cc2)c2ncccc2c1=O\tCHEMBL456171\n",
            "Cc1noc(/C(=C/c2cccc(-n3cc(C(=O)Nc4c(Cl)cncc4Cl)c(=O)c4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)n1\tCHEMBL499477\n",
            "CC(C)NC(=O)c1cn(-c2ccccc2)c2ncccc2c1=O\tCHEMBL456173\n",
            "CC(C)NC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O\tCHEMBL456172\n",
            "CC(C)CNC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O\tCHEMBL464600\n",
            "CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1\tCHEMBL514564\n",
            "CSc1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1\tCHEMBL485547\n",
            "CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1\tCHEMBL520502\n",
            "CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]\tCHEMBL485620\n",
            "O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O\tCHEMBL485629\n",
            "CC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]\tCHEMBL520463\n",
            "O=C(NC1CC1)c1cn(-c2cccc(-c3cccnc3)c2)c2ncccc2c1=O\tCHEMBL519355\n",
            "CNC(=O)c1c(NCCC2CCCC2)nc(C#N)nc1OCC1CCN(C)CC1\tCHEMBL478012\n",
            "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1\tCHEMBL478013\n",
            "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1\tCHEMBL514042\n",
            "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1\tCHEMBL478011\n",
            "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1\tCHEMBL515025\n",
            "N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1\tCHEMBL522456\n",
            "CC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL522793\n",
            "CCC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL490949\n",
            "CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N\tCHEMBL474484\n",
            "CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N\tCHEMBL471757\n",
            "O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1\tCHEMBL474421\n",
            "O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1\tCHEMBL515387\n",
            "CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1\tCHEMBL221906\n",
            "O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1\tCHEMBL518431\n",
            "Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1\tCHEMBL476322\n",
            "COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C\tCHEMBL468397\n",
            "CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1\tCHEMBL513139\n",
            "Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1\tCHEMBL468176\n",
            "O=C1OCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1\tCHEMBL482056\n",
            "CC(c1ccccc1Oc1ccc(Cl)c(Cl)c1)N(C)C\tCHEMBL487053\n",
            "CNCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1\tCHEMBL451137\n",
            "COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1\tCHEMBL455423\n",
            "CNCc1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1\tCHEMBL500329\n",
            "CNC(C)c1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1\tCHEMBL527094\n",
            "CNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1\tCHEMBL462387\n",
            "CNCc1ccc(Cl)cc1Oc1ccc(F)c(C(F)(F)F)c1\tCHEMBL453880\n",
            "Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O\tCHEMBL453894\n",
            "O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1\tCHEMBL487060\n",
            "O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1\tCHEMBL487059\n",
            "Nc1ccc(-c2ccccc2F)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1\tCHEMBL473271\n",
            "Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1\tCHEMBL473475\n",
            "Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1\tCHEMBL473478\n",
            "CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1\tCHEMBL459357\n",
            "CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F\tCHEMBL445949\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL914\n",
            "CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1\tCHEMBL460009\n",
            "CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1\tCHEMBL460217\n",
            "CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1\tCHEMBL456019\n",
            "Cc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1\tCHEMBL469542\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2\tCHEMBL477015\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL60796\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O\tCHEMBL40\n",
            "CCN(CC)CC(=O)Nc1c(C)cccc1C\tCHEMBL79\n",
            "CN1CCC[C@H]1c1cccnc1\tCHEMBL3\n",
            "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1\tCHEMBL741\n",
            "COC(=O)C1=CC[C@@H]2CC[C@H]1N2C\tCHEMBL451136\n",
            "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O\tCHEMBL779\n",
            "CCOC(=O)C1(c2ccccc2)CCN(C)CC1\tCHEMBL607\n",
            "Cc1c(CNC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1\tCHEMBL494230\n",
            "Cc1c(CNC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1\tCHEMBL512827\n",
            "Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cc1F\tCHEMBL466648\n",
            "CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)[C@H](C)C1\tCHEMBL468504\n",
            "CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nc(C)no5)CC4)nc3cc2Cl)CC1\tCHEMBL466252\n",
            "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1\tCHEMBL123558\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1\tCHEMBL472\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12\tCHEMBL192\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1\tCHEMBL61301\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CC4)C[C@@H]32)c1\tCHEMBL560750\n",
            "Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CCCC4)C[C@@H]32)c1\tCHEMBL563220\n",
            "Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1\tCHEMBL563761\n",
            "CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC\tCHEMBL519266\n",
            "Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1Cl\tCHEMBL541226\n",
            "O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL541944\n",
            "O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL538936\n",
            "O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N(CCCO)Cc1ccc(F)cc1\tCHEMBL549635\n",
            "O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1\tCHEMBL564032\n",
            "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1\tCHEMBL472363\n",
            "C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL557853\n",
            "CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL549433\n",
            "c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1\tCHEMBL564514\n",
            "C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL550393\n",
            "CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1\tCHEMBL560923\n",
            "C[C@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O\tCHEMBL549908\n",
            "CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O\tCHEMBL556100\n",
            "O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(C(F)(F)F)c1\tCHEMBL559029\n",
            "O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(OC(F)(F)F)c1\tCHEMBL565017\n",
            "Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)s1\tCHEMBL552460\n",
            "Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1\tCHEMBL564477\n",
            "O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)c(Cl)c1\tCHEMBL560650\n",
            "O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cc(Cl)ccc1Cl\tCHEMBL552367\n",
            "O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1\tCHEMBL560574\n",
            "COc1cccc(N2CCN(CCN3CCN(C(C)C)CC3)C2=O)c1\tCHEMBL550358\n",
            "COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl\tCHEMBL557502\n",
            "CCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1\tCHEMBL564513\n",
            "CCc1oc(CCc2cc(N3CCOCC3)cc(NC)n2)nc1C\tCHEMBL571013\n",
            "CCCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1\tCHEMBL559593\n",
            "CCc1oc(CCc2cc(N3CCOCC3)cc(NC(C)C)n2)nc1C\tCHEMBL557648\n",
            "CCc1oc(CCc2cc(N3CCOCC3)cc(NCCOC)n2)nc1C\tCHEMBL562677\n",
            "CCOC(=O)CNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1\tCHEMBL562831\n",
            "CCc1sc(CCc2cc(N3CCOCC3)cc(NC(C)c3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C\tCHEMBL564536\n",
            "O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCOCC1\tCHEMBL551414\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cn1\tCHEMBL557054\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)nc1\tCHEMBL561138\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(F)c1\tCHEMBL559414\n",
            "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1\tCHEMBL561339\n",
            "C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1\tCHEMBL564226\n",
            "COc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1\tCHEMBL557932\n",
            "COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1\tCHEMBL171377\n",
            "COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccccc4)CC3)C(C)(C)C2)cc1\tCHEMBL549851\n",
            "Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C)cn1\tCHEMBL551208\n",
            "Cc1nc(CN[C@H]2CC[C@@H](F)C2)c(C(C)C)n1-c1cc(F)cc(F)c1\tCHEMBL556300\n",
            "CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F\tCHEMBL559940\n",
            "N[C@H]1Cn2c(nc3cnc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\tCHEMBL541438\n",
            "N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\tCHEMBL562188\n",
            "N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\tCHEMBL559477\n",
            "N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\tCHEMBL562388\n",
            "C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2\tCHEMBL551927\n",
            "O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1\tCHEMBL565075\n",
            "O=C1N(CCN2C[C@@H]3CC[C@H]2Cc2ccccc2C3)CCN1c1cccc(Cl)c1\tCHEMBL562464\n",
            "COc1cccc(C2CCCN(CCN3CCN(c4cccc(Cl)c4)C3=O)C2)c1\tCHEMBL556496\n",
            "O=C1N(CCN2CCCC(OCc3ccccc3)C2)CCN1c1cccc(Cl)c1\tCHEMBL557110\n",
            "O=C1N(CCN2CCC(c3ccc(Cl)cc3)CC2)CCN1c1cccc(Cl)c1\tCHEMBL561128\n",
            "COc1cccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)c1\tCHEMBL563926\n",
            "O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1\tCHEMBL561326\n",
            "Cc1cc(CN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)on1\tCHEMBL549438\n",
            "O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1\tCHEMBL559873\n",
            "CC1(C)[C@@H]2CC[C@]13CCN(CCN1CCN(c4cccc(Cl)c4)C1=O)C3C2\tCHEMBL562833\n",
            "O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@H]1CCNC1\tCHEMBL549584\n",
            "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1\tCHEMBL472363\n",
            "CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL550818\n",
            "Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1\tCHEMBL556450\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1\tCHEMBL563341\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C\tCHEMBL1136\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5cccnc45)C3)C(=O)O[C@]12C\tCHEMBL583090\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C\tCHEMBL583091\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C\tCHEMBL583093\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5ncccc45)C3)C(=O)O[C@]12C\tCHEMBL583298\n",
            "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C\tCHEMBL583299\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL532\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL572996\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL584549\n",
            "CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl\tCHEMBL1204009\n",
            "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N\tCHEMBL180672\n",
            "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N\tCHEMBL382741\n",
            "COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1\tCHEMBL486278\n",
            "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N\tCHEMBL570593\n",
            "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1\tCHEMBL572163\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL429436\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1\tCHEMBL259243\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2\tCHEMBL409224\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2\tCHEMBL271128\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2\tCHEMBL270971\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2\tCHEMBL573216\n",
            "O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL271801\n",
            "O=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1\tCHEMBL566974\n",
            "CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1\tCHEMBL568522\n",
            "CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1\tCHEMBL568523\n",
            "CC1(C)Oc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2C1(F)F\tCHEMBL579072\n",
            "COCCOc1ccc(C2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1\tCHEMBL571953\n",
            "COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1\tCHEMBL570815\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL429436\n",
            "O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1\tCHEMBL259243\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2\tCHEMBL409224\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2\tCHEMBL271128\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2\tCHEMBL270971\n",
            "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2\tCHEMBL573216\n",
            "O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1\tCHEMBL271801\n",
            "CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)ccc2O1\tCHEMBL567202\n",
            "CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1\tCHEMBL568523\n",
            "CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1\tCHEMBL584087\n",
            "CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1\tCHEMBL566324\n",
            "CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccncc3)CC4)cccc2O1\tCHEMBL583621\n",
            "CC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1\tCHEMBL568294\n",
            "CC1(C)Oc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2C1(F)F\tCHEMBL579072\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "Cc1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL571389\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "Cc1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL571389\n",
            "C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2\tCHEMBL551927\n",
            "O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1\tCHEMBL565075\n",
            "O=C1N(CCN2C[C@@H]3CC[C@H]2Cc2ccccc2C3)CCN1c1cccc(Cl)c1\tCHEMBL562464\n",
            "COc1cccc(C2CCCN(CCN3CCN(c4cccc(Cl)c4)C3=O)C2)c1\tCHEMBL556496\n",
            "O=C1N(CCN2CCCC(OCc3ccccc3)C2)CCN1c1cccc(Cl)c1\tCHEMBL557110\n",
            "O=C1N(CCN2CCC(c3ccc(Cl)cc3)CC2)CCN1c1cccc(Cl)c1\tCHEMBL561128\n",
            "COc1cccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)c1\tCHEMBL563926\n",
            "O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1\tCHEMBL561326\n",
            "Cc1cc(CN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)on1\tCHEMBL549438\n",
            "O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1\tCHEMBL559873\n",
            "CC1(C)[C@@H]2CC[C@]13CCN(CCN1CCN(c4cccc(Cl)c4)C1=O)C3C2\tCHEMBL562833\n",
            "Fc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2\tCHEMBL593521\n",
            "Fc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2\tCHEMBL585509\n",
            "CN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL585856\n",
            "OC(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL568572\n",
            "CC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL568361\n",
            "O=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL566257\n",
            "O/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL582978\n",
            "O/N=C(\\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL565614\n",
            "CO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL566880\n",
            "CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1\tCHEMBL568571\n",
            "CCc1n[nH]c(CC)c1Oc1cc(Cl)cc(C#N)c1\tCHEMBL567916\n",
            "CCc1n[nH]c(CC)c1Oc1cc(C)cc(C#N)c1\tCHEMBL576256\n",
            "FC(F)(F)c1cc(Nc2ccccc2)nc(NCc2ccccn2)n1\tCHEMBL594979\n",
            "FC(F)(F)c1cc(Nc2ccncc2)nc(NCc2ccc3c(c2)OCO3)n1\tCHEMBL607259\n",
            "CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1\tCHEMBL558664\n",
            "Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1\tCHEMBL604798\n",
            "Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1\tCHEMBL3217125\n",
            "COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1\tCHEMBL605785\n",
            "CCCOCCn1c(=O)c(N2CCN([C@@H](C)[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21\tCHEMBL589069\n",
            "CCCOCCn1c(=O)c(N2CCN(C[C@@H](C)O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21\tCHEMBL590036\n",
            "CCCOCCn1c(=O)c(N2CCN(CC)CC2)nc2cnc(-c3ccc(OC)nc3)cc21\tCHEMBL590280\n",
            "CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21\tCHEMBL591477\n",
            "N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1\tCHEMBL1084400\n",
            "CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1\tCHEMBL1084401\n",
            "Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1\tCHEMBL1081869\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1\tCHEMBL1081203\n",
            "Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1\tCHEMBL1079640\n",
            "Cc1cnc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1\tCHEMBL1079480\n",
            "Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL1081409\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C\tCHEMBL1082106\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C\tCHEMBL1080490\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C\tCHEMBL1080490\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL1081023\n",
            "COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl\tCHEMBL1079494\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1\tCHEMBL1081237\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C#N)cc5)C4)n3C)cccc2n1\tCHEMBL1079577\n",
            "COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1\tCHEMBL1079578\n",
            "COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1\tCHEMBL1079578\n",
            "Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccc1\tCHEMBL1081686\n",
            "Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL1081580\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(C)(C)C)cc3)C2)n1C\tCHEMBL1079822\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C\tCHEMBL1080126\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C\tCHEMBL1080126\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C\tCHEMBL1081934\n",
            "Cc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1\tCHEMBL1080164\n",
            "Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1\tCHEMBL1081685\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C\tCHEMBL1082106\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C\tCHEMBL1080846\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL1081023\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C\tCHEMBL1081587\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C\tCHEMBL1081747\n",
            "Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C\tCHEMBL1079823\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C\tCHEMBL1082106\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C\tCHEMBL1080490\n",
            "Cc1cc(C(F)(F)F)ccc1C12CC1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2\tCHEMBL1079814\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C\tCHEMBL1080126\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C\tCHEMBL1081747\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C\tCHEMBL1079461\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C\tCHEMBL1079462\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C\tCHEMBL1081966\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1\tCHEMBL1081401\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1\tCHEMBL1081401\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1\tCHEMBL1081401\n",
            "Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1\tCHEMBL1080165\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C\tCHEMBL1081966\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1\tCHEMBL1080117\n",
            "Cc1ccoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL1079639\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C\tCHEMBL1081966\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1\tCHEMBL1080293\n",
            "Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Br)cc5)C4)n3C)cccc2n1\tCHEMBL1079497\n",
            "Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL1081687\n",
            "Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1\tCHEMBL1081867\n",
            "Cc1nc(C)c(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)s1\tCHEMBL1081746\n",
            "Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL1081409\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C\tCHEMBL1080490\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL1081023\n",
            "CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC\tCHEMBL1079313\n",
            "CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F\tCHEMBL1080584\n",
            "Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1\tCHEMBL1078162\n",
            "CC(=O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CC1\tCHEMBL1092901\n",
            "CC(C)C(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1\tCHEMBL1091879\n",
            "CCCCC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1\tCHEMBL1088803\n",
            "Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1\tCHEMBL1092600\n",
            "CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1\tCHEMBL1092259\n",
            "CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1\tCHEMBL1092649\n",
            "COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21\tCHEMBL1092650\n",
            "CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1\tCHEMBL1092662\n",
            "Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1\tCHEMBL1092663\n",
            "Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1\tCHEMBL1090528\n",
            "CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1\tCHEMBL1092652\n",
            "C[C@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12\tCHEMBL1091777\n",
            "Cc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12\tCHEMBL1092126\n",
            "C[C@@H](c1ncccc1F)c1c(CCN(C)C)sc2ccccc12\tCHEMBL1092377\n",
            "C[C@@H](c1ccc(F)cn1)c1c(CCN(C)C)sc2ccccc12\tCHEMBL1092495\n",
            "O=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1089681\n",
            "O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094028\n",
            "O=C(Nc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094029\n",
            "O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094030\n",
            "Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1\tCHEMBL1091836\n",
            "Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O\tCHEMBL1089865\n",
            "Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1\tCHEMBL1089164\n",
            "Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C#N)cc4)oc3C)c2)cc1\tCHEMBL1090188\n",
            "CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1\tCHEMBL1095819\n",
            "CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21\tCHEMBL1087493\n",
            "COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1\tCHEMBL1087367\n",
            "Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1\tCHEMBL556450\n",
            "CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL550818\n",
            "Cc1cccc(Nc2nc(N3CCNCC3)nc3c(C)nn(CCOCC(F)(F)F)c23)n1\tCHEMBL1097718\n",
            "Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12\tCHEMBL1098752\n",
            "C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21\tCHEMBL1094521\n",
            "CC1(C)CC(NC(=O)C(C)(C)O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1094847\n",
            "CC1(C)CC(NC(=O)C2(O)CC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1095499\n",
            "Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2\tCHEMBL1169572\n",
            "Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2\tCHEMBL1169572\n",
            "CC1(C)CC(NC(=O)C(C)(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1097455\n",
            "CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1095159\n",
            "CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1097841\n",
            "CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1095554\n",
            "CC(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21\tCHEMBL1095990\n",
            "CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2\tCHEMBL477015\n",
            "COc1ccccc1CC(c1ccccc1)N1CCNCC1\tCHEMBL214335\n",
            "COc1ccccc1CC(c1ccccc1F)N1CCNCC1\tCHEMBL1085959\n",
            "COc1ccccc1CC(c1ccccc1)N1CCNCC1\tCHEMBL214335\n",
            "Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1\tCHEMBL1083426\n",
            "CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1\tCHEMBL1083025\n",
            "C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21\tCHEMBL1094521\n",
            "CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C\tCHEMBL1082330\n",
            "C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21\tCHEMBL1083646\n",
            "Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCOCC1\tCHEMBL1086317\n",
            "Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccccc2o1\tCHEMBL1170608\n",
            "O=C(c1ccc(Oc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1\tCHEMBL1170953\n",
            "CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1\tCHEMBL497999\n",
            "CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1\tCHEMBL1173634\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C\tCHEMBL1210552\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C\tCHEMBL1210552\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C\tCHEMBL1210552\n",
            "Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C\tCHEMBL1086754\n",
            "CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C\tCHEMBL1086756\n",
            "CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)c1C\tCHEMBL1214176\n",
            "Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C\tCHEMBL1214177\n",
            "Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1\tCHEMBL1086626\n",
            "Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl.Cl.Cl.Cl\tCHEMBL3217141\n",
            "N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1\tCHEMBL1215691\n",
            "CN(C)CCN(C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)C(c3ccc(F)cc3)C2)cc1\tCHEMBL1215755\n",
            "C=CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1\tCHEMBL1224698\n",
            "O=S(=O)(Nc1ccc([C@]23CNC[C@H]2C3)cc1)c1ccc(C(F)(F)F)cc1\tCHEMBL1224700\n",
            "Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1\tCHEMBL1223815\n",
            "NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1\tCHEMBL1223873\n",
            "NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1\tCHEMBL1223953\n",
            "NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1\tCHEMBL1224139\n",
            "Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc(C(N)=O)c1\tCHEMBL1224140\n",
            "NC(=O)c1ccccc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1\tCHEMBL1224213\n",
            "NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1\tCHEMBL1224214\n",
            "C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12\tCHEMBL1082723\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1\tCHEMBL1223951\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccs2)c1\tCHEMBL1257577\n",
            "Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1\tCHEMBL1257578\n",
            "Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)o1\tCHEMBL1255595\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c1\tCHEMBL1257698\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1\tCHEMBL1257820\n",
            "Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1\tCHEMBL1257821\n",
            "Cc1cccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1\tCHEMBL1257937\n",
            "Cc1ccccc1CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1257938\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1\tCHEMBL1258047\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1\tCHEMBL1258048\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1\tCHEMBL1258164\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CC2)c1\tCHEMBL1258166\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1\tCHEMBL1258279\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1\tCHEMBL1258280\n",
            "CS(=O)(=O)Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1\tCHEMBL1258391\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1\tCHEMBL1258503\n",
            "CC(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1258615\n",
            "Cc1ccc(C(C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1\tCHEMBL1258616\n",
            "Cc1ccccc1C(C)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1258724\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCc3ccccc32)c1\tCHEMBL1258725\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCC2)c1\tCHEMBL1258845\n",
            "CC(C)(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1258846\n",
            "NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2(c3ccccc3)CC2)c1\tCHEMBL1258961\n",
            "CC(c1ccncc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1258962\n",
            "C[C@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1257226\n",
            "C[C@@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1257227\n",
            "COc1cccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1\tCHEMBL1257348\n",
            "Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1\tCHEMBL1257458\n",
            "C[C@H](c1ccnc(Cl)c1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1257459\n",
            "C[C@H](c1ccc(Cl)nc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2\tCHEMBL1257579\n",
            "Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1\tCHEMBL1257347\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccc(C(F)(F)F)cc4)CC3C2)n1C\tCHEMBL1257686\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(c4cccc(C(F)(F)F)c4)CC3C2)n1C\tCHEMBL1257808\n",
            "Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1\tCHEMBL1257926\n",
            "Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C\tCHEMBL1258035\n",
            "Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C\tCHEMBL1258035\n",
            "Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4F)CC23)n1C\tCHEMBL1258268\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(CCCc4cc(Br)ccc43)C2)n1C\tCHEMBL1258380\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(Br)ccc43)C2)n1C\tCHEMBL1258712\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4c(Br)cccc43)C2)n1C\tCHEMBL1258713\n",
            "Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4ccc(Br)cc43)C2)n1C\tCHEMBL1258833\n",
            "Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2)C3)n1C\tCHEMBL1257336\n",
            "Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(F)(F)F)c2)C3)n1C\tCHEMBL1257337\n",
            "Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2F)C3)n1C\tCHEMBL1257448\n",
            "Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCSCC1)c1cccc(F)c1\tCHEMBL1271606\n",
            "COc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1\tCHEMBL1272016\n",
            "COc1ccccc1-c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1\tCHEMBL3084777\n",
            "O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(C3CC3)nc12\tCHEMBL1272072\n",
            "CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(C4CC4)nc13)C2\tCHEMBL3084778\n",
            "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL46\n",
            "O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1\tCHEMBL1278114\n",
            "N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(F)cc4O)CC3)CC2)cc1\tCHEMBL1288675\n",
            "N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(C#N)cc4)CC3)CC2)cc1\tCHEMBL1288676\n",
            "Cc1ncccc1N1C[C@]2(CC[C@@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)OC1=O\tCHEMBL1289610\n",
            "O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccc(F)cc1\tCHEMBL1289386\n",
            "CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1\tCHEMBL1289960\n",
            "CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1\tCHEMBL1290275\n",
            "CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1\tCHEMBL1290391\n",
            "CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1\tCHEMBL1290731\n",
            "CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1\tCHEMBL1289063\n",
            "COC[C@H]1CCCN1CCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21\tCHEMBL1289054\n",
            "COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1\tCHEMBL1642173\n",
            "COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1\tCHEMBL1642180\n",
            "COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1\tCHEMBL1642184\n",
            "COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1\tCHEMBL1642185\n",
            "COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1\tCHEMBL1642186\n",
            "COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1\tCHEMBL1642187\n",
            "CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C\tCHEMBL1642188\n",
            "COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1\tCHEMBL1642189\n",
            "COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1\tCHEMBL1642191\n",
            "O=c1cc(OCc2ccccc2F)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642471\n",
            "O=c1cc(OCc2cccc(F)c2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642472\n",
            "O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL584538\n",
            "O=c1cc(OCc2cccc(Cl)c2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642474\n",
            "O=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642475\n",
            "COc1ccc(COc2ccn(-c3ccc(OCCN4CCCC4)cc3)c(=O)c2)cc1\tCHEMBL1642476\n",
            "O=c1cc(OCc2ccc(C(F)(F)F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642477\n",
            "O=c1cc(OCc2ccc3ccccc3c2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1642479\n",
            "O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCCC2)cc1\tCHEMBL1642482\n",
            "O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCC2)cc1\tCHEMBL1641614\n",
            "CCN(CC)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1\tCHEMBL1642485\n",
            "CC(C)N(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)C(C)C\tCHEMBL1642486\n",
            "CN(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)Cc1ccccc1\tCHEMBL1642487\n",
            "CN1CCCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1\tCHEMBL1642490\n",
            "CN1CCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1\tCHEMBL1642491\n",
            "CCN(CC)CCNc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1\tCHEMBL1642492\n",
            "CCN(CC)CCN(C)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1\tCHEMBL1642493\n",
            "CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(c1ccncn1)C3)C2)c1cccc(F)c1\tCHEMBL1649928\n",
            "Cc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21\tCHEMBL1615150\n",
            "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O\tCHEMBL40\n",
            "CCC(CC)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL299390\n",
            "CCC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL53321\n",
            "CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL300907\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC\tCHEMBL22\n",
            "CC1=C2C3OC(=O)C(C)C3C(O)CC2(C)C=CC1=O\tCHEMBL1673435\n",
            "CCN(CC)CCNC(=O)c1ccc(N)cc1\tCHEMBL640\n",
            "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O\tCHEMBL8\n",
            "CN1CCCC1c1cccnc1\tCHEMBL440464\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "O=C(O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL300927\n",
            "CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL52348\n",
            "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C\tCHEMBL517\n",
            "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1\tCHEMBL1000\n",
            "CC(C)Oc1cc(C(C2=CCC(=O)N=C2)c2ccc(C(C)(C)O)nc2)ccc1OC(F)F\tCHEMBL1673438\n",
            "Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2\tCHEMBL845\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "CC(O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL52794\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1\tCHEMBL708\n",
            "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21\tCHEMBL1088\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1\tCHEMBL123558\n",
            "O=C(O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL55835\n",
            "O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1\tCHEMBL53661\n",
            "COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL415944\n",
            "CC(C)(O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL52832\n",
            "Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1\tCHEMBL273235\n",
            "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12\tCHEMBL43\n",
            "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1\tCHEMBL219916\n",
            "CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL305660\n",
            "O=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1\tCHEMBL1673442\n",
            "CC(=O)NC(=O)C1CCC(C2N=CC(c3cccc(Br)c3)=N2)CC1\tCHEMBL1673443\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1\tCHEMBL443476\n",
            "COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1\tCHEMBL52999\n",
            "O=C1NCCN1CCN1CCC(C2CN(c3ccc(F)cc3)c3ccccc32)CC1\tCHEMBL556312\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL92870\n",
            "c1ccc(C2=Nc3ccccc3C2C2CCN(c3ccccc3)CC2)cc1\tCHEMBL1671884\n",
            "CCCCCCCCC(=O)NCc1ccc(CC(O)CO)c(OC)c1\tCHEMBL1671885\n",
            "Fc1ccc(-n2cc(C3CCN(CCN4CCN=C4S)CC3)c3ccccc32)cc1\tCHEMBL298978\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1\tCHEMBL12780\n",
            "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1\tCHEMBL16\n",
            "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O\tCHEMBL448\n",
            "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O\tCHEMBL1671887\n",
            "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N/OCOCCOC)C(C)C(O)C1(C)O\tCHEMBL1671888\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O\tCHEMBL46\n",
            "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1\tCHEMBL41\n",
            "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL94454\n",
            "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC\tCHEMBL707\n",
            "CCN(CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1\tCHEMBL167779\n",
            "O=C(NCCO)C1CCC(c2ncc(-c3cccc(C(F)(F)F)c3)[nH]2)CC1\tCHEMBL1671892\n",
            "COc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC\tCHEMBL1671893\n",
            "COc1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1OC\tCHEMBL94664\n",
            "c1ccc(-c2[nH]c3ccccc3c2C2CC3CCC(C2)N3c2ccccc2)cc1\tCHEMBL1671894\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12186\n",
            "CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2\tCHEMBL1671895\n",
            "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2\tCHEMBL295124\n",
            "CC(C)(O)C(Cl)(Cl)Cl\tCHEMBL1439973\n",
            "CCNCCc1cccc(C(F)(F)F)c1\tCHEMBL1671896\n",
            "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1\tCHEMBL184412\n",
            "COC(=O)C1=CCC2CCC1N2C\tCHEMBL412663\n",
            "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1\tCHEMBL1112\n",
            "Cc1ccc(C23CNCC2C3)cc1\tCHEMBL511099\n",
            "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1\tCHEMBL811\n",
            "NC(=O)N1c2ccccc2C=Cc2ccccc21\tCHEMBL108\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1\tCHEMBL325109\n",
            "CO/N=C1\\CN(c2nc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CC12CNC2\tCHEMBL1671899\n",
            "CCOP(=O)(Sc1ccccc1)Sc1ccccc1\tCHEMBL1671900\n",
            "COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C\tCHEMBL1232472\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL290242\n",
            "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1\tCHEMBL6\n",
            "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1\tCHEMBL1513\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2c1NON2\tCHEMBL1671902\n",
            "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\\C=C\\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O\tCHEMBL1671903\n",
            "CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1\tCHEMBL182977\n",
            "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21\tCHEMBL561\n",
            "Cc1cccc(C)c1NC(=O)C1CCCCN1C\tCHEMBL1087\n",
            "O=C(NCCN1CCOCC1)c1ccc(Cl)cc1\tCHEMBL86304\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "Cc1ccccc1C(OCCN(C)C)c1ccccc1\tCHEMBL900\n",
            "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21\tCHEMBL531\n",
            "CCOC(=O)C1(c2ccccc2)CCN(C)CC1\tCHEMBL607\n",
            "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL4\n",
            "CCC(O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL53866\n",
            "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O\tCHEMBL1671904\n",
            "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1\tCHEMBL472\n",
            "CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O\tCHEMBL1671905\n",
            "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(C)c2cc1OC\tCHEMBL1671906\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12\tCHEMBL301956\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1\tCHEMBL533\n",
            "CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(C3CCc4cc(C#N)ccc4C3)CC1)O2\tCHEMBL52627\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "Nc1ccncc1\tCHEMBL284348\n",
            "CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1\tCHEMBL334491\n",
            "CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1\tCHEMBL9484\n",
            "CCC1=C(C)CC(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O\tCHEMBL1671908\n",
            "CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1\tCHEMBL305187\n",
            "CCN(CC)CC(=O)Nc1c(C)cccc1C\tCHEMBL79\n",
            "COc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3NC2CC2)cc1\tCHEMBL1671910\n",
            "CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1\tCHEMBL1684047\n",
            "CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl\tCHEMBL1684058\n",
            "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1\tCHEMBL447183\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760059\n",
            "COc1ccc([C@H]2CN(Cc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760222\n",
            "COc1ccc([C@H]2CN(CCCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760223\n",
            "COc1ccc([C@H]2CN(CCc3cccc(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760226\n",
            "COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1\tCHEMBL1760227\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760234\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)N(C)c2cccc(Cl)c2)cc1\tCHEMBL1760235\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)NCc2cccc(Cl)c2)cc1\tCHEMBL1760236\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760237\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc2nc3ccc(Cl)cc3[nH]2)cc1\tCHEMBL1760242\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1\tCHEMBL1760243\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2cc3ccc(Cl)cc3[nH]2)cc1\tCHEMBL1760244\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760234\n",
            "COc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760245\n",
            "COc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760246\n",
            "COc1ccc([C@H]2CN(CCC3CCS(=O)(=O)CC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760247\n",
            "COc1ccc([C@H]2CN(CCCN(C)S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1\tCHEMBL1760250\n",
            "COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1\tCHEMBL1760059\n",
            "CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1\tCHEMBL1761103\n",
            "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1\tCHEMBL639\n",
            "O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1\tCHEMBL1767164\n",
            "CC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1\tCHEMBL1682748\n",
            "Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)nc(C#N)n1\tCHEMBL1771093\n",
            "Clc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(-n4ccnn4)cn3)CC2)nc1\tCHEMBL1771102\n",
            "CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F\tCHEMBL1779710\n",
            "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O\tCHEMBL572996\n",
            "Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O\tCHEMBL1779532\n",
            "Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O\tCHEMBL1779536\n",
            "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)(C(C)C)C1\tCHEMBL1782569\n",
            "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1\tCHEMBL1782570\n",
            "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1\tCHEMBL1782572\n",
            "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)(C(C)C)C1\tCHEMBL1782574\n",
            "CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1\tCHEMBL1782580\n",
            "CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1\tCHEMBL1782378\n",
            "Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1\tCHEMBL1615187\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C(C)(C)C(=O)O)CC1\tCHEMBL1784406\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C2(C(=O)O)CCC2)CC1\tCHEMBL1784407\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2C(=O)O)CC1\tCHEMBL1784408\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)O)c2)CC1\tCHEMBL1784409\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3nnn[nH]3)c2)CC1\tCHEMBL1784467\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1\tCHEMBL1784468\n",
            "COC(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1\tCHEMBL1784472\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1\tCHEMBL1784473\n",
            "CNS(=O)(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1\tCHEMBL1784476\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1\tCHEMBL1784511\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2c(Cl)ccc(S(N)(=O)=O)c2Cl)CC1\tCHEMBL1784513\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CCCC3)c(F)cc2Cl)CC1\tCHEMBL1784515\n",
            "CCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F\tCHEMBL1784516\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1\tCHEMBL1782081\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2F)CC1\tCHEMBL1784523\n",
            "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2c(F)ccc(NS(C)(=O)=O)c2F)CC1\tCHEMBL1784524\n",
            "Cc1nnc(N2CC[C@@H](F)C2)c2nn(-c3ccc(OCC(F)(F)F)cc3)c(C)c12\tCHEMBL1801188\n",
            "CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1\tCHEMBL1803004\n",
            "CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(C)C)cc4)CC3)n2)c1C\tCHEMBL1813044\n",
            "CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1\tCHEMBL1818218\n",
            "COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1\tCHEMBL1818825\n",
            "COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1\tCHEMBL1818826\n",
            "COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1\tCHEMBL1818827\n",
            "COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1\tCHEMBL1818828\n",
            "COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1\tCHEMBL1818829\n",
            "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL2447962\n",
            "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL2447962\n",
            "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL2447962\n",
            "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200396\n",
            "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200396\n",
            "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200396\n",
            "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200396\n",
            "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200749\n",
            "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200749\n",
            "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl\tCHEMBL1200749\n",
            "O=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO\tCHEMBL1819258\n",
            "Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1\tCHEMBL1819259\n",
            "CN(C)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1\tCHEMBL1822444\n",
            "c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1\tCHEMBL1823340\n",
            "CC(C)N1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1\tCHEMBL374493\n",
            "COc1cc2c(cc1OC)CN(C(=O)N1CCN(C(C)C)CC1)CC2\tCHEMBL218992\n",
            "CC(C)N1CCN(C(=O)N2CCc3ccccc3C2)CC1\tCHEMBL219803\n",
            "CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1\tCHEMBL219128\n",
            "CC(C)N1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1\tCHEMBL219074\n",
            "CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1\tCHEMBL218410\n",
            "CC(C)N1CCN(C(=O)N2CCC(C(=O)N3CC4CCC(CC4)C3)CC2)CC1\tCHEMBL218834\n",
            "CC(C)N1CCN(C(=O)N2CCC(NC(=O)C3CCCC3)CC2)CC1\tCHEMBL220407\n",
            "O=C(N1CCN(C2CC2)CC1)N1Cc2ccccc2C1\tCHEMBL373860\n",
            "O=C(NCc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1\tCHEMBL218836\n",
            "Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O\tCHEMBL453894\n",
            "O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1\tCHEMBL487059\n",
            "O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1\tCHEMBL487060\n",
            "Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1\tCHEMBL476322\n",
            "O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1\tCHEMBL518431\n",
            "CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O\tCHEMBL556100\n",
            "C[C@H]1[C@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O\tCHEMBL1823180\n",
            "CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1\tCHEMBL560923\n",
            "C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL550393\n",
            "c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1\tCHEMBL564514\n",
            "CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL549433\n",
            "C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1\tCHEMBL557853\n",
            "Nc1cnc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1\tCHEMBL575453\n",
            "Nc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1\tCHEMBL575685\n",
            "Oc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1\tCHEMBL578834\n",
            "COc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccn1\tCHEMBL575022\n",
            "COc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1\tCHEMBL573034\n",
            "Fc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1\tCHEMBL583582\n",
            "Nc1cnc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1\tCHEMBL573493\n",
            "CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1\tCHEMBL574387\n",
            "Oc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1\tCHEMBL574393\n",
            "COc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1\tCHEMBL573485\n",
            "Fc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1\tCHEMBL574837\n",
            "N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccc1F\tCHEMBL584766\n",
            "C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1\tCHEMBL558456\n",
            "C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1\tCHEMBL552279\n",
            "C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2)cc1\tCHEMBL563118\n",
            "Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1\tCHEMBL1091836\n",
            "O=C(Nc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094029\n",
            "O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094030\n",
            "O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1\tCHEMBL1094028\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc4c(c3)OCO4)ccc2c1\tCHEMBL1086074\n",
            "Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1\tCHEMBL263101\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1\tCHEMBL1084384\n",
            "Cc1nc(-c2cnccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1\tCHEMBL1085592\n",
            "Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1\tCHEMBL1082488\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1\tCHEMBL1085828\n",
            "Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1\tCHEMBL1084826\n",
            "Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1C\tCHEMBL1084827\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3cn[nH]c3)ccc2c1\tCHEMBL1084582\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn[nH]3)ccc2c1\tCHEMBL1084581\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1\tCHEMBL1086520\n",
            "Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1\tCHEMBL1083274\n",
            "Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(Cl)c(Cl)c1\tCHEMBL1083463\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(-c3c(O)ccnc3C(F)(F)F)ccc2c1\tCHEMBL1085783\n",
            "Cc1nc(C)c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cc1C(N)=O\tCHEMBL1822864\n",
            "C[C@@H]1CCCN1CCc1ccc2nc(C3CC3)ccc2c1\tCHEMBL1086034\n",
            "Cc1ccc2cc(CCN3CCC[C@H]3C)ccc2n1\tCHEMBL1086033\n",
            "C[C@@H]1CCCN1CCc1ccc2ncccc2c1\tCHEMBL1086032\n",
            "CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2\tCHEMBL1824040\n",
            "CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2\tCHEMBL1824036\n",
            "c1ccc(Nc2nc(-c3cn[nH]c3)cs2)nc1\tCHEMBL1830693\n",
            "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3cccnc3)CC2)C1\tCHEMBL1829603\n",
            "Nc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1\tCHEMBL1829627\n",
            "Nc1cccnc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1\tCHEMBL1829626\n",
            "COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1\tCHEMBL1837038\n",
            "CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1\tCHEMBL1837040\n",
            "CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1\tCHEMBL1837041\n",
            "O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1\tCHEMBL1834854\n",
            "O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1\tCHEMBL1834853\n",
            "COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1\tCHEMBL1834852\n",
            "NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21\tCHEMBL1834795\n",
            "Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21\tCHEMBL1834793\n",
            "COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1\tCHEMBL2092884\n",
            "O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1\tCHEMBL1834787\n",
            "Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](CO)CC3)C2)c2cc(C(F)(F)F)ccc21\tCHEMBL1834643\n",
            "Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21\tCHEMBL1834642\n",
            "O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1\tCHEMBL1834636\n",
            "Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21\tCHEMBL1834635\n",
            "Cc1cccc(Nc2nc(N[C@@H]3CCNC3)ncc2C(N)=O)c1\tCHEMBL1835057\n",
            "NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1\tCHEMBL1835063\n",
            "COc1cc(OC)cc(C(=O)NCC2(C#N)CCN(Cc3ccccc3OC)CC2)c1\tCHEMBL1836146\n",
            "N#CC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CCc2ccccc2)CC1\tCHEMBL1836161\n",
            "COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2cccc(OC)c2)CC1\tCHEMBL1836163\n",
            "COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(OC)cc2)CC1\tCHEMBL1836164\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2OC)CC1\tCHEMBL1836247\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(OC)c2)CC1\tCHEMBL1836248\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(OC)cc2)CC1\tCHEMBL1836249\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2C(F)(F)F)CC1\tCHEMBL1836250\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1\tCHEMBL1836251\n",
            "COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1\tCHEMBL1836252\n",
            "COc1ccccc1CN1CCC(C#N)(CNC(=O)c2cc(CC(C)C)n(-c3ccccc3)n2)CC1\tCHEMBL1836255\n",
            "Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1\tCHEMBL1836035\n",
            "NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12\tCHEMBL1835150\n",
            "NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)cn3)ccc12\tCHEMBL1835148\n",
            "NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12\tCHEMBL1835146\n",
            "Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(NC4CCCCC4)c23)cn1\tCHEMBL1835035\n",
            "CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]\tCHEMBL221753\n",
            "CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL305660\n",
            "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1\tCHEMBL30008\n",
            "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1\tCHEMBL1108\n",
            "CN(C)CCOC(c1ccccc1)c1ccccc1\tCHEMBL657\n",
            "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1\tCHEMBL1626\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\tCHEMBL715\n",
            "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1\tCHEMBL998\n",
            "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1\tCHEMBL83\n",
            "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1\tCHEMBL850\n",
            "Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)NCc1cccnc1)C2=O\tCHEMBL1910126\n",
            "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1916545\n",
            "COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1916544\n",
            "COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1916543\n",
            "COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1914480\n",
            "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL1916539\n",
            "COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2\tCHEMBL1916538\n",
            "N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2\tCHEMBL1824041\n",
            "COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cnc5c(c4)OCCO5)CC3)c2n1\tCHEMBL1926766\n",
            "COc1cc(F)c2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL1926865\n",
            "COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL1926866\n",
            "COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1\tCHEMBL1926893\n",
            "COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1\tCHEMBL548279\n",
            "COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1927165\n",
            "COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1\tCHEMBL1927166\n",
            "COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1\tCHEMBL1235773\n",
            "CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1\tCHEMBL1095819\n",
            "CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1\tCHEMBL1935439\n",
            "Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1\tCHEMBL1935444\n",
            "Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1\tCHEMBL1935446\n",
            "CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1\tCHEMBL550818\n",
            "Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1\tCHEMBL556450\n",
            "COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC\tCHEMBL1940274\n",
            "CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1\tCHEMBL1946024\n",
            "CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccn2)cc1\tCHEMBL1946619\n",
            "C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]\tCHEMBL1945199\n",
            "COc1cc(/C=C2\\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1\tCHEMBL1950433\n",
            "CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(OC)c2)C2CCN(S(C)(=O)=O)CC2)CC1\tCHEMBL1951911\n",
            "CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1\tCHEMBL1951912\n",
            "COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O\tCHEMBL1951778\n",
            "COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3Cc3ccccc3)n(C)c2=O)c1\tCHEMBL1951595\n",
            "CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C\tCHEMBL1949693\n",
            "COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1\tCHEMBL1952143\n",
            "FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1\tCHEMBL1952144\n",
            "O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1\tCHEMBL555563\n",
            "CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1\tCHEMBL1957497\n",
            "CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1\tCHEMBL521851\n",
            "CC(=O)NCCc1ccccc1-c1ccc([C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.Cl\tCHEMBL1957798\n",
            "Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1\tCHEMBL1956999\n",
            "Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1\tCHEMBL1956999\n",
            "Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1\tCHEMBL1957005\n",
            "Cc1nc2ncc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1\tCHEMBL1957008\n",
            "Cc1nc2ccc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1\tCHEMBL1956996\n",
            "c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1\tCHEMBL2012244\n",
            "Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12\tCHEMBL2012178\n",
            "Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1\tCHEMBL2012958\n",
            "CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1\tCHEMBL2012836\n",
            "Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F\tCHEMBL1760322\n",
            "Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12\tCHEMBL2016731\n",
            "COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017409\n",
            "COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017413\n",
            "COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017414\n",
            "COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017415\n",
            "COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017416\n",
            "COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017566\n",
            "COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017567\n",
            "COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017568\n",
            "COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2016588\n",
            "COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017576\n",
            "COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017579\n",
            "COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017581\n",
            "COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL2017582\n",
            "CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC\tCHEMBL2023802\n",
            "O=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1ccccc1F\tCHEMBL2022497\n",
            "O=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1ccccc1F\tCHEMBL2022497\n",
            "CN1CCN(CCCNc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o2)CC1\tCHEMBL2022501\n",
            "O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)cc1)c1ccccc1F\tCHEMBL2022729\n",
            "O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F\tCHEMBL2022739\n",
            "NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1\tCHEMBL2024378\n",
            "CCOC(=O)C1CCN(CCCOc2ccc(S(N)(=O)=O)cc2)CC1\tCHEMBL2024379\n",
            "CCOC(=O)C1CCN(CCCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1\tCHEMBL2021969\n",
            "O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1\tCHEMBL2021974\n",
            "C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21\tCHEMBL1922270\n",
            "C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3(C(=O)O)CCOCC3)C[C@@H]21\tCHEMBL2032047\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1\tCHEMBL2031882\n",
            "C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O\tCHEMBL2031760\n",
            "C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O\tCHEMBL2031762\n",
            "CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1\tCHEMBL2029729\n",
            "COc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC\tCHEMBL2031958\n",
            "CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O\tCHEMBL2031961\n",
            "CC(C)(C)c1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O\tCHEMBL2031962\n",
            "COc1c(C(C)(C)C)cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C\tCHEMBL2031965\n",
            "COc1c(C(C)(C)C)cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C\tCHEMBL2031966\n",
            "COc1c(C(C)(C)C)cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C\tCHEMBL2031967\n",
            "CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1\tCHEMBL2031969\n",
            "COc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)[C@@H](C)C2)cc1C(C)(C)C\tCHEMBL2031973\n",
            "CC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1\tCHEMBL2031975\n",
            "O=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1\tCHEMBL2031978\n",
            "COc1c(C(C)(C)C)cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C\tCHEMBL2031980\n",
            "COc1cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC\tCHEMBL2031981\n",
            "O=C(NCC1CCN(CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1\tCHEMBL2031982\n",
            "COc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC\tCHEMBL2031983\n",
            "CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O\tCHEMBL2031984\n",
            "CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1\tCHEMBL2031985\n",
            "O=C(NC[C@H]1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1\tCHEMBL2031990\n",
            "O=C(NC[C@@H]1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1\tCHEMBL2031991\n",
            "COc1cc(C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC\tCHEMBL2031996\n",
            "COc1c(C(C)(C)C)cc(C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C\tCHEMBL2031997\n",
            "COc1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC\tCHEMBL2031998\n",
            "CC(C)(C)c1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O\tCHEMBL2031999\n",
            "COc1c(C(C)(C)C)cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C\tCHEMBL2032000\n",
            "O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1\tCHEMBL2036760\n",
            "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCCc3ccccc3)C2)CC1\tCHEMBL2036756\n",
            "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1\tCHEMBL2036754\n",
            "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1\tCHEMBL2036753\n",
            "CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1\tCHEMBL2036782\n",
            "CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl\tCHEMBL2036268\n",
            "CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl\tCHEMBL2036273\n",
            "O=C(O)c1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O\tCHEMBL2042692\n",
            "Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1\tCHEMBL2043004\n",
            "COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2043324\n",
            "Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1\tCHEMBL2040897\n",
            "COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2041172\n",
            "COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2041176\n",
            "COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2041177\n",
            "COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2041180\n",
            "Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\tCHEMBL2041182\n",
            "Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1\tCHEMBL2041192\n",
            "c1ccc(CCCNCCC(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046889\n",
            "c1ccc(CCNCCN(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046890\n",
            "c1ccc(CCCNCCN(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046891\n",
            "Fc1ccc(N(CCNCCc2ccccc2)c2ccc(F)cc2)cc1\tCHEMBL2046892\n",
            "Fc1ccc(N(CCNCCCc2ccccc2)c2ccc(F)cc2)cc1\tCHEMBL2046893\n",
            "O=C(CCc1ccccc1)NCCN(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL2046895\n",
            "c1ccc(CCCNCCC(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046889\n",
            "c1ccc(CCNCCN(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046890\n",
            "c1ccc(CCCNCCN(c2ccccc2)c2ccccc2)cc1\tCHEMBL2046891\n",
            "Fc1ccc(N(CCNCCc2ccccc2)c2ccc(F)cc2)cc1\tCHEMBL2046892\n",
            "Fc1ccc(N(CCNCCCc2ccccc2)c2ccc(F)cc2)cc1\tCHEMBL2046893\n",
            "O=C(CCc1ccccc1)NCCN(c1ccc(F)cc1)c1ccc(F)cc1\tCHEMBL2046895\n",
            "O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cnccc32)CC1\tCHEMBL2059315\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21\tCHEMBL2069499\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1\tCHEMBL2069500\n",
            "CCOCC1(COCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21\tCHEMBL2069501\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL2069502\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H](C4CCOCC4)N3)n2)cc1\tCHEMBL2069503\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1\tCHEMBL2069504\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1\tCHEMBL2069504\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)n2)cc1\tCHEMBL2069505\n",
            "[O-][S+]1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1\tCHEMBL2069506\n",
            "O=S1(=O)CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1\tCHEMBL2069507\n",
            "COC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1\tCHEMBL2069512\n",
            "CNC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1\tCHEMBL2069513\n",
            "CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1\tCHEMBL2069930\n",
            "N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1\tCHEMBL2070936\n",
            "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1\tCHEMBL1952329\n",
            "CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O\tCHEMBL2146806\n",
            "CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O\tCHEMBL2146807\n",
            "CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O\tCHEMBL2146809\n",
            "CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O\tCHEMBL2146810\n",
            "COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O\tCHEMBL2146811\n",
            "O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1\tCHEMBL2146813\n",
            "O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1\tCHEMBL1767164\n",
            "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1\tCHEMBL639\n",
            "CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O\tCHEMBL1767136\n",
            "CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O\tCHEMBL2146802\n",
            "COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O\tCHEMBL2146803\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1\tCHEMBL1802360\n",
            "O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1\tCHEMBL2146754\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146755\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146757\n",
            "N#Cc1cccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c1\tCHEMBL2146852\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1\tCHEMBL2146853\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1\tCHEMBL2146854\n",
            "O=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146856\n",
            "CCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146857\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1\tCHEMBL2146858\n",
            "COc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146861\n",
            "CS(=O)(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146862\n",
            "CC(CN1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1\tCHEMBL2146865\n",
            "CC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1\tCHEMBL2146866\n",
            "CC1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1CCc1ccc([N+](=O)[O-])cc1\tCHEMBL2146867\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc(C#N)cc3)CC2)cc1\tCHEMBL2146868\n",
            "c1cc2nonc2cc1CCN1CCN(CCc2ccc3nonc3c2)CC1\tCHEMBL2146869\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1\tCHEMBL2146871\n",
            "O=C1OCc2cc(CCN3CCN(CCc4ccc5nonc5c4)CC3)ccc21\tCHEMBL2146872\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1\tCHEMBL2146851\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F\tCHEMBL2146873\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Cl\tCHEMBL2146874\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1Br\tCHEMBL2146875\n",
            "CCOc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N\tCHEMBL2146877\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC(F)(F)F\tCHEMBL2146878\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1\tCHEMBL2146879\n",
            "CSc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N\tCHEMBL2146880\n",
            "CNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N\tCHEMBL2146881\n",
            "Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1\tCHEMBL2147217\n",
            "CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc32)n[nH]1\tCHEMBL2151322\n",
            "CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1\tCHEMBL2151325\n",
            "c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1\tCHEMBL2152522\n",
            "c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1\tCHEMBL2152524\n",
            "c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1\tCHEMBL2152525\n",
            "COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1\tCHEMBL2158050\n",
            "Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1\tCHEMBL2158791\n",
            "O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1\tCHEMBL2158834\n",
            "O=C(O)c1ccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1\tCHEMBL2158833\n",
            "O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1\tCHEMBL2158828\n",
            "O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1\tCHEMBL2158827\n",
            "O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1\tCHEMBL2158826\n",
            "O=C(O)c1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1\tCHEMBL2158824\n",
            "O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1\tCHEMBL2158823\n",
            "CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1\tCHEMBL2164380\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1\tCHEMBL2165068\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL2165062\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1\tCHEMBL2165060\n",
            "CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2\tCHEMBL2165059\n",
            "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2\tCHEMBL2165058\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1\tCHEMBL2165057\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1\tCHEMBL2165056\n",
            "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2\tCHEMBL2165055\n",
            "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2\tCHEMBL2165054\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1\tCHEMBL2164747\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1\tCHEMBL2164746\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1\tCHEMBL2164742\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1\tCHEMBL2164741\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1\tCHEMBL2164740\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1\tCHEMBL2165069\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1\tCHEMBL2165068\n",
            "COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1\tCHEMBL2165067\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1\tCHEMBL2165066\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1\tCHEMBL2165065\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1\tCHEMBL2165064\n",
            "COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1\tCHEMBL2165063\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL2165062\n",
            "CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1\tCHEMBL2164208\n",
            "CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1\tCHEMBL2164207\n",
            "Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1\tCHEMBL2171013\n",
            "Cl.Clc1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1Cl\tCHEMBL2171418\n",
            "Cl.c1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1\tCHEMBL2171417\n",
            "CCCOC(c1ccc2ccccc2c1)C1CNC1.Cl\tCHEMBL2171416\n",
            "CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3\tCHEMBL2172192\n",
            "CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3\tCHEMBL2172186\n",
            "C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1\tCHEMBL2179805\n",
            "CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1\tCHEMBL2181207\n",
            "COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1\tCHEMBL2177916\n",
            "CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1\tCHEMBL250689\n",
            "C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1\tCHEMBL2180070\n",
            "O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1\tCHEMBL1258006\n",
            "CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1\tCHEMBL2179670\n",
            "COCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1\tCHEMBL2179671\n",
            "Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1\tCHEMBL2179672\n",
            "Cl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1\tCHEMBL2179675\n",
            "CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc21.Cl.Cl\tCHEMBL3215681\n",
            "CN(C)CCCCc1ccc(C2(C)COC2)cc1\tCHEMBL1084000\n",
            "N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1\tCHEMBL2203713\n",
            "c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1\tCHEMBL2206288\n",
            "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1\tCHEMBL2204259\n",
            "COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1\tCHEMBL2204244\n",
            "Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1\tCHEMBL2204243\n",
            "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncnc3)CC2)C1\tCHEMBL2204269\n",
            "N#Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)cc1\tCHEMBL2204275\n",
            "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12\tCHEMBL2207285\n",
            "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c2ccccc12\tCHEMBL2208429\n",
            "COc1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N\tCHEMBL2208427\n",
            "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12\tCHEMBL2208431\n",
            "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21\tCHEMBL2208432\n",
            "O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1\tCHEMBL2316209\n",
            "N#Cc1cc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1\tCHEMBL2315940\n",
            "O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1\tCHEMBL2315939\n",
            "O=C(CNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1\tCHEMBL2315938\n",
            "Nc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1\tCHEMBL2315929\n",
            "CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1\tCHEMBL2315926\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C#N)cc3C2)C1\tCHEMBL2313767\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1\tCHEMBL2314052\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1\tCHEMBL2314050\n",
            "COc1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](NC1CCOCC1OC)C3)CC2\tCHEMBL2313786\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1\tCHEMBL2313783\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1\tCHEMBL2313782\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1\tCHEMBL2314065\n",
            "O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](NC1CCOCC1)C2\tCHEMBL2314064\n",
            "O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2\tCHEMBL2314062\n",
            "O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCC1)C2\tCHEMBL2314057\n",
            "O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCC1)C2\tCHEMBL2314056\n",
            "Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325205\n",
            "Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325200\n",
            "Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325199\n",
            "Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1\tCHEMBL2324256\n",
            "C[n+]1c(CCc2ccccc2)cccc1CCc1ccccc1\tCHEMBL2324251\n",
            "C[n+]1c(COc2ccccc2)cccc1COc1ccccc1\tCHEMBL2324248\n",
            "c1ccc(OCc2cccc(COc3ccccc3)n2)cc1\tCHEMBL2324247\n",
            "C[n+]1c(CCCOc2ccccc2Cl)cccc1CCCOc1ccccc1Cl\tCHEMBL2324246\n",
            "C[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1\tCHEMBL2324245\n",
            "C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1\tCHEMBL2324244\n",
            "COc1ccc(OCCCc2cccc(CCCOc3ccc(OC)cc3)[n+]2C)cc1\tCHEMBL2324243\n",
            "C[n+]1c(CCCOc2ccccc2)cccc1CCCOc1ccccc1\tCHEMBL2324242\n",
            "C[n+]1c(C#CCOc2ccc(Cl)cc2)cccc1C#CCOc1ccc(Cl)cc1\tCHEMBL2324239\n",
            "COc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1\tCHEMBL2325213\n",
            "C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1\tCHEMBL2325212\n",
            "C[n+]1c(C#Cc2ccccc2)cccc1C#Cc1ccccc1\tCHEMBL2325210\n",
            "CCCCCCCCc1cccc(CCCCCCCC)[n+]1C\tCHEMBL2325208\n",
            "Cc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325206\n",
            "Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325205\n",
            "Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325204\n",
            "Cc1ccc(C#Cc2cccc(C#Cc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325201\n",
            "Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325200\n",
            "Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2325199\n",
            "Cc1ccc(CCOCc2cccc(COCCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2324264\n",
            "Cc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2324263\n",
            "Cc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1\tCHEMBL2324262\n",
            "Cc1ccc(Cc2cc[n+](C)c(COc3ccc(C)cc3)c2)cc1.O=S(=O)([O-])C(F)(F)F\tCHEMBL2324261\n",
            "Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1\tCHEMBL2324257\n",
            "Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1\tCHEMBL2324256\n",
            "Cc1ccc(CCN(C)CCOc2ccc(C)cc2)cc1\tCHEMBL2324254\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC(C#N)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1\tCHEMBL2324519\n",
            "N#CC=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1\tCHEMBL2324510\n",
            "C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1\tCHEMBL2325697\n",
            "NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1\tCHEMBL2325739\n",
            "CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1\tCHEMBL2325736\n",
            "NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1\tCHEMBL2325995\n",
            "CC1CC1c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1\tCHEMBL2333606\n",
            "CN1CCC(COCc2cc(C(F)(F)F)cc(C#N)n2)(c2ccccc2)CC1\tCHEMBL2333631\n",
            "CCNc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1\tCHEMBL2333619\n",
            "Clc1cc(COCC2(c3ccccc3)CCNCC2)cc(Cl)n1\tCHEMBL2333647\n",
            "CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2F)CC1\tCHEMBL2333644\n",
            "CCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1\tCHEMBL2336055\n",
            "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl\tCHEMBL2338347\n",
            "CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1\tCHEMBL2336325\n",
            "COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO\tCHEMBL1801204\n",
            "O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1\tCHEMBL2334265\n",
            "O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1\tCHEMBL2334618\n",
            "O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1\tCHEMBL2334601\n",
            "COc1cccc2nc(C#Cc3cccnc3)ccc12\tCHEMBL2335285\n",
            "COc1cccc2nc(C#Cc3ccccc3)ccc12\tCHEMBL2335279\n",
            "CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12\tCHEMBL2347420\n",
            "CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12\tCHEMBL2347417\n",
            "CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1\tCHEMBL2347416\n",
            "OC1(c2cccnc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1\tCHEMBL2346971\n",
            "COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1\tCHEMBL2382372\n",
            "COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1\tCHEMBL2382343\n",
            "Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O\tCHEMBL2385102\n",
            "Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12\tCHEMBL2387230\n",
            "O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1\tCHEMBL2387265\n",
            "COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1\tCHEMBL2387253\n",
            "Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12\tCHEMBL2387260\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1\tCHEMBL2386558\n",
            "Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C\tCHEMBL2391167\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1\tCHEMBL2391800\n",
            "O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2\tCHEMBL2391795\n",
            "O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2\tCHEMBL2391939\n",
            "CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1\tCHEMBL2391994\n",
            "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL31\n",
            "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL4\n",
            "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O\tCHEMBL8\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1\tCHEMBL583\n",
            "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1\tCHEMBL850\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1\tCHEMBL850\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1\tCHEMBL850\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23\tCHEMBL33\n",
            "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1\tCHEMBL2403108\n",
            "CC(C)Oc1nc(C2CCNCC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1\tCHEMBL2403831\n",
            "Cc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1\tCHEMBL2403866\n",
            "CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1\tCHEMBL2403861\n",
            "CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccc(Cl)cc3C2)CC1\tCHEMBL2403858\n",
            "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1\tCHEMBL2403108\n",
            "C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O\tCHEMBL2409676\n",
            "C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O\tCHEMBL2409707\n",
            "CCCN1C(=O)CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21\tCHEMBL2407175\n",
            "CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)Nc2ncccc23)CC1\tCHEMBL2407171\n",
            "COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1\tCHEMBL2415096\n",
            "CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1\tCHEMBL2420702\n",
            "CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O\tCHEMBL2425893\n",
            "O=c1cnc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424933\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424931\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424928\n",
            "O=c1c(F)cc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424934\n",
            "O=c1cnc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424933\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424931\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1\tCHEMBL2424928\n",
            "CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl\tCHEMBL2436226\n",
            "COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1\tCHEMBL2440387\n",
            "Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1\tCHEMBL2440384\n",
            "Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)cc1\tCHEMBL2440398\n",
            "COc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O\tCHEMBL2441422\n",
            "O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F\tCHEMBL2441420\n",
            "O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21\tCHEMBL2441408\n",
            "O=C1OCc2ccc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc21\tCHEMBL2441438\n",
            "N#Cc1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1\tCHEMBL2441434\n",
            "O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1\tCHEMBL2441433\n",
            "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1\tCHEMBL2441430\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1\tCHEMBL2441429\n",
            "CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1\tCHEMBL2440460\n",
            "COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O\tCHEMBL2440459\n",
            "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1\tCHEMBL41\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21\tCHEMBL549\n",
            "Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C\tCHEMBL3087669\n",
            "CCN(CC)CC(=O)N[C@@H]1CC[C@@H](C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1\tCHEMBL3086028\n",
            "O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086041\n",
            "O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086040\n",
            "O=C(NC(c1ccc(Cl)cc1)c1ccncc1Cl)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086039\n",
            "O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086036\n",
            "O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086035\n",
            "O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1\tCHEMBL3086029\n",
            "O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1\tCHEMBL3086048\n",
            "O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1\tCHEMBL3086047\n",
            "Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1\tCHEMBL3086045\n",
            "CCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1\tCHEMBL3093987\n",
            "CCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1\tCHEMBL3093950\n",
            "CCCCCCCN(CC)CCCCc1ccc(Cl)cc1\tCHEMBL3093959\n",
            "CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1\tCHEMBL3093982\n",
            "CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1\tCHEMBL3093979\n",
            "CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1\tCHEMBL3093976\n",
            "CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1\tCHEMBL3093969\n",
            "CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1\tCHEMBL598270\n",
            "CCCCCCCN1CCC(C(=O)c2ccccc2)CC1\tCHEMBL3093963\n",
            "CCCCCCCN1CCC(Cc2ccccc2)CC1\tCHEMBL3093962\n",
            "CCCCCCCN(CC)CCCCCc1ccc(Cl)cc1\tCHEMBL3093961\n",
            "CCCCCCCN(CC)CCCCc1ccc(Cl)cc1\tCHEMBL3093959\n",
            "CCCCCCCN(CC)CCCCc1ccccc1\tCHEMBL3093958\n",
            "CCCCCCC[N+](CC)(CC)C/C=C/Cc1ccc(Cl)cc1.[I-]\tCHEMBL3093957\n",
            "CCCCCCCN(CC)C/C=C/CCc1ccc(Cl)cc1\tCHEMBL3093955\n",
            "CCCCCCCN(CC)C/C=C/Cc1ccccc1\tCHEMBL3093953\n",
            "CCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1\tCHEMBL3093986\n",
            "CCCCCCCN(CC)C/C=C/c1ccc(Cl)cc1\tCHEMBL3093984\n",
            "CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1\tCHEMBL3093976\n",
            "CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1\tCHEMBL3093972\n",
            "CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1\tCHEMBL3093969\n",
            "CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1\tCHEMBL3093965\n",
            "CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1\tCHEMBL598270\n",
            "NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2\tCHEMBL3099950\n",
            "NC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2\tCHEMBL3099949\n",
            "COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1\tCHEMBL3099944\n",
            "O=c1ccc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1\tCHEMBL3099953\n",
            "O=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1\tCHEMBL3099952\n",
            "O=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1\tCHEMBL3099951\n",
            "NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1\tCHEMBL3112968\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1\tCHEMBL3115274\n",
            "COC1COCCC1N[C@@H]1C[C@H]2CN(C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1\tCHEMBL3115116\n",
            "CCN1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1\tCHEMBL3115114\n",
            "COC(=O)C(CCCN1CCC(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C\tCHEMBL3115346\n",
            "COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C\tCHEMBL468397\n",
            "Fc1ccccc1-c1nc2ccn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1\tCHEMBL3121667\n",
            "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1\tCHEMBL1957287\n",
            "N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cscn1\tCHEMBL3127986\n",
            "N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc2c(cc1Br)OCO2\tCHEMBL3127992\n",
            "C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1\tCHEMBL3217925\n",
            "O=C(/C=C/[C@@H]1CCCN1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL3220881\n",
            "CN(C)C/C=C/C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL3220882\n",
            "CCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL3221107\n",
            "O=C(N1CCOCC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL3221109\n",
            "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL1766528\n",
            "CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL1766529\n",
            "O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(CCO)CC4)cc23)c1\tCHEMBL3221110\n",
            "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1\tCHEMBL3221111\n",
            "CC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1\tCHEMBL3221113\n",
            "CCNC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1\tCHEMBL3221123\n",
            "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3c2)CC1\tCHEMBL3221125\n",
            "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5cccnc5c4)c3c2)CC1\tCHEMBL3221126\n",
            "[2H]C([2H])(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1\tCHEMBL3221133\n",
            "[2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1\tCHEMBL3221134\n",
            "C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1\tCHEMBL3217925\n",
            "CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1\tCHEMBL3219105\n",
            "CC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1\tCHEMBL3219106\n",
            "Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1\tCHEMBL3219110\n",
            "COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1\tCHEMBL3219115\n",
            "Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1\tCHEMBL3219117\n",
            "COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2cnc(C)cn2)c1\tCHEMBL3219121\n",
            "Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3)c3cc(C)oc3c2)cn1\tCHEMBL3218482\n",
            "CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21\tCHEMBL1957718\n",
            "CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCC3(O)CCCCC3)C[C@@H]21\tCHEMBL3219614\n",
            "N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCCc3cncn3C2)C1=O\tCHEMBL498260\n",
            "COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1\tCHEMBL3218890\n",
            "COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1\tCHEMBL3218891\n",
            "COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1\tCHEMBL3218897\n",
            "COCC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1\tCHEMBL3221481\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1\tCHEMBL3221496\n",
            "CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1\tCHEMBL3221485\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1\tCHEMBL3221493\n",
            "CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1\tCHEMBL3221498\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccccn1\tCHEMBL3221500\n",
            "COC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1\tCHEMBL3221482\n",
            "CCOC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1cnc(C)cn1\tCHEMBL3221486\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1\tCHEMBL3221502\n",
            "Cc1ccc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1\tCHEMBL3221490\n",
            "Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1\tCHEMBL3221492\n",
            "Cc1ccc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ccccc2Cl)nc1\tCHEMBL3221488\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1\tCHEMBL3221493\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1\tCHEMBL3221496\n",
            "CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1\tCHEMBL3221502\n",
            "O=C(Nc1ccc(Cl)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ncccc1Cl\tCHEMBL3221506\n",
            "N#Cc1ccc(NC(=O)[C@H](COCCO)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1\tCHEMBL3221507\n",
            "C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1\tCHEMBL3221511\n",
            "C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1\tCHEMBL3221514\n",
            "O=C(Nc1ccc(Cl)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ncccc1Cl\tCHEMBL3221515\n",
            "O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl\tCHEMBL3221520\n",
            "O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl\tCHEMBL3221520\n",
            "O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl\tCHEMBL3221521\n",
            "N#Cc1cccc(Cl)c1-n1ncc2c(O[C@@H](CN3CC(O)C3)C(=O)Nc3ccc(F)cn3)ncnc21\tCHEMBL3221526\n",
            "N#Cc1cccc(Cl)c1-n1ncc2c(O[C@@H](COCCO)C(=O)Nc3ccc(F)cn3)ncnc21\tCHEMBL3221527\n",
            "O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl\tCHEMBL3221528\n",
            "O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl\tCHEMBL3221530\n",
            "Cc1cnc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1\tCHEMBL3221531\n",
            "NC(=O)c1cc(-c2ccccc2F)sc1Nc1cccc(CN2CCOCC2)n1\tCHEMBL3234874\n",
            "CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O\tCHEMBL3233185\n",
            "CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1\tCHEMBL3233187\n",
            "Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12\tCHEMBL3237443\n",
            "C[C@@H](O)CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1\tCHEMBL3237713\n",
            "O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](NC1CCOCC1)C2\tCHEMBL3263279\n",
            "C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F\tCHEMBL298817\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1\tCHEMBL3260567\n",
            "Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1\tCHEMBL3262132\n",
            "COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1.Cl\tCHEMBL3262163\n",
            "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C\tCHEMBL535\n",
            "Nc1nccn1CC(O)c1ccc(Cl)cc1F\tCHEMBL3289792\n",
            "CC1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1\tCHEMBL2036234\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C\tCHEMBL3287739\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL2165062\n",
            "Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1C#N\tCHEMBL3290340\n",
            "COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1\tCHEMBL3290341\n",
            "Cc1ncc(CNC2CCN(CCn3c(=O)ccc4c3ccc(=O)n4C)CC2)cc1C#N\tCHEMBL3290343\n",
            "COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1\tCHEMBL3290344\n",
            "COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)n4)CC3)c2c1\tCHEMBL3290346\n",
            "Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@@H]2F)cc1C#N\tCHEMBL3290350\n",
            "COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1\tCHEMBL3290351\n",
            "COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](OC)C3)c2c1\tCHEMBL3290352\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl\tCHEMBL3288810\n",
            "O=C(CNCCc1c(Cl)cccc1Cl)N1CCc2ccccc2C1C1CCCCC1\tCHEMBL3356242\n",
            "O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2C1C1CCCCC1\tCHEMBL3356247\n",
            "O=C(CNCC1(O)CCCC1)N1CCc2ccccc2C1C1CCCCC1\tCHEMBL3356248\n",
            "O=C(CNCC1(O)CCCCCC1)N1CCc2ccccc2C1C1CCCCC1\tCHEMBL3356249\n",
            "O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1\tCHEMBL3356251\n",
            "O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@H]1C1CCCCC1\tCHEMBL3356252\n",
            "CN(C)c1ccc(/C=C/c2c(F)cccc2F)cc1\tCHEMBL2153098\n",
            "CNc1ccc(/C=C/c2c(F)cccc2F)cc1\tCHEMBL3314417\n",
            "CNc1ccc(/C=C/c2c(F)cccc2Cl)cc1\tCHEMBL3314420\n",
            "CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)cn1\tCHEMBL3314429\n",
            "CN(C)c1ncc(/C=C/c2c(F)cccc2F)cn1\tCHEMBL3314433\n",
            "CCOC(=O)c1cccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1\tCHEMBL3323073\n",
            "CCOC(=O)c1cccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1\tCHEMBL3323072\n",
            "CCNC(=O)N1CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21\tCHEMBL3310798\n",
            "CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)NC)c2ncccc23)CC1\tCHEMBL3310800\n",
            "CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1\tCHEMBL3310801\n",
            "O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1\tCHEMBL3317856\n",
            "O=C1NC(=O)C(Cc2coc3ccc(Cl)cc3c2=O)S1\tCHEMBL3299132\n",
            "CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2\tCHEMBL3314352\n",
            "COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1\tCHEMBL2165063\n",
            "N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ccc3c(n2)NC(=O)CO3)CC1\tCHEMBL3355572\n",
            "O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1\tCHEMBL3330442\n",
            "C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12\tCHEMBL1783876\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1\tCHEMBL3343216\n",
            "OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1\tCHEMBL3344385\n",
            "N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F\tCHEMBL3330060\n",
            "N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F\tCHEMBL3330073\n",
            "O=C(OCC1CCN(CC(O)CO)CC1)c1c2n(c3ccccc13)CCCO2\tCHEMBL3329814\n",
            "O=C(OCC1CCN(CC2CCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2\tCHEMBL3329811\n",
            "O=C1NC(=O)/C(=C\\c2ccccc2OCc2nnc(-c3ccccc3)o2)S1\tCHEMBL3338895\n",
            "C[S+]([O-])c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1\tCHEMBL3355638\n",
            "CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1\tCHEMBL3355639\n",
            "Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl\tCHEMBL3358114\n",
            "Cc1nc(-c2ccccc2)nc(OCCCN2CCCCC2)c1Cl\tCHEMBL3359220\n",
            "Cc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1\tCHEMBL3359234\n",
            "Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1\tCHEMBL3359265\n",
            "CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2\tCHEMBL2419601\n",
            "Oc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1\tCHEMBL3393717\n",
            "COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1\tCHEMBL3394201\n",
            "CC(C)N1Cc2cc(-c3cc(-c4ccc(Cl)nc4)no3)ccc2C1=O\tCHEMBL3398278\n",
            "O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(Cl)c5c76)(CC3)OC4)nc2N1\tCHEMBL3402185\n",
            "O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3400817\n",
            "O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3400818\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1\tCHEMBL3408381\n",
            "CC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1\tCHEMBL3408383\n",
            "N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\\SCC(=O)N1c1ccccc1\tCHEMBL3408391\n",
            "C[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1\tCHEMBL3417071\n",
            "Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)nc(-n2nccn2)n1\tCHEMBL3415598\n",
            "NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1\tCHEMBL3415592\n",
            "Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1\tCHEMBL3415586\n",
            "C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F\tCHEMBL3416047\n",
            "COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1\tCHEMBL3417742\n",
            "O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1\tCHEMBL3417745\n",
            "O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1\tCHEMBL3417746\n",
            "COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1\tCHEMBL3417767\n",
            "COc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422754\n",
            "COc1ccc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422755\n",
            "COc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422756\n",
            "COc1ccc2ncc(C(F)(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422757\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(O)nc56)(CC3)OC4)nc2N1\tCHEMBL3422765\n",
            "COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422768\n",
            "N#Cc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422947\n",
            "Nc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422948\n",
            "CN(C)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422949\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(N7CCOCC7)nc56)(CC3)OC4)nc2N1\tCHEMBL3422950\n",
            "COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC\tCHEMBL3421646\n",
            "COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1F\tCHEMBL3422952\n",
            "COc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422953\n",
            "CCOc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422954\n",
            "COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1C(F)(F)F\tCHEMBL3422957\n",
            "Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc12\tCHEMBL3422958\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1\tCHEMBL3422959\n",
            "CN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1\tCHEMBL3422960\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(Cl)cnc56)(CC3)OC4)nc2N1\tCHEMBL3422961\n",
            "N#Cc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422962\n",
            "COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1Cl\tCHEMBL3422963\n",
            "COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC\tCHEMBL3422964\n",
            "COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F\tCHEMBL3422965\n",
            "COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N\tCHEMBL3422966\n",
            "COc1cc(C)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422967\n",
            "COc1cc(OC)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422968\n",
            "COc1cc(CCC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)c2nc(OC)ccc2n1\tCHEMBL3422969\n",
            "Cc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N\tCHEMBL3422970\n",
            "COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C#N\tCHEMBL3422971\n",
            "COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C(=O)O\tCHEMBL3422972\n",
            "Cc1cc(C#N)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12\tCHEMBL3422973\n",
            "Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12\tCHEMBL3422974\n",
            "CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C(F)(F)F\tCHEMBL3422975\n",
            "CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F\tCHEMBL3422976\n",
            "O=C1COc2ccc(CNC34CCC(CCc5ccnc6ccc(C(F)(F)F)nc56)(CC3)OC4)nc2N1\tCHEMBL3422977\n",
            "O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1\tCHEMBL3422978\n",
            "COc1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2c1\tCHEMBL3422979\n",
            "O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(Cl)cnc56)(CC3)OC4)nc2N1\tCHEMBL3422980\n",
            "O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(F)cnc56)(CC3)OC4)nc2N1\tCHEMBL3422981\n",
            "CCOC(=O)c1c(OC)cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12\tCHEMBL3422982\n",
            "COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422983\n",
            "COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422983\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3305005\n",
            "COc1ccc2ncc(C(F)(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3422757\n",
            "COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3305167\n",
            "COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3305167\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3c(F)cccc3F)(CC1)CO2\tCHEMBL3425934\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3cc(F)ccc3F)(CC1)CO2\tCHEMBL3425935\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccc(F)cc3)(CC1)CO2\tCHEMBL3425936\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C\\c3cc(F)ccc3F)(CC1)CO2\tCHEMBL3425937\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C/c3cc(F)ccc3F)(CC1)CO2\tCHEMBL3425938\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccc3)(CC1)CO2\tCHEMBL3425939\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2\tCHEMBL3425940\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCCCc3cc(F)ccc3F)(CC1)CO2\tCHEMBL3425941\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2\tCHEMBL3425942\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(-c4cccs4)on3)(CC1)CO2\tCHEMBL3425943\n",
            "O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3400817\n",
            "O=C1COc2cc(F)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3425799\n",
            "O=C1COc2cc(Cl)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3425800\n",
            "O=C1COc2cc(OC(=O)c3ccccc3)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1\tCHEMBL3425805\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCO4)(CC1)CO2\tCHEMBL3425810\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3c(Cl)cc4c(c3Cl)OCCO4)(CC1)CO2\tCHEMBL3425825\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(c(Cl)c3Cl)OCCO4)(CC1)CO2\tCHEMBL3425826\n",
            "CN1CCN(C)c2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ccc21\tCHEMBL3425929\n",
            "O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCS4)(CC1)CO2\tCHEMBL3425932\n",
            "O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1\tCHEMBL3317856\n",
            "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1\tCHEMBL633\n",
            "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1\tCHEMBL1008\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1\tCHEMBL54\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\tCHEMBL193\n",
            "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1\tCHEMBL16\n",
            "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1\tCHEMBL1423\n",
            "CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1\tCHEMBL24072\n",
            "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1\tCHEMBL631\n",
            "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12\tCHEMBL1294\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1\tCHEMBL12713\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2\tCHEMBL479\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1\tCHEMBL270190\n",
            "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O\tCHEMBL1111\n",
            "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1\tCHEMBL1323\n",
            "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1\tCHEMBL1421\n",
            "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1\tCHEMBL1118\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12\tCHEMBL491571\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br\tCHEMBL308954\n",
            "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C\tCHEMBL1908360\n",
            "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1\tCHEMBL741\n",
            "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1\tCHEMBL554\n",
            "Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1\tCHEMBL1201187\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C\tCHEMBL584\n",
            "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1\tCHEMBL255863\n",
            "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1\tCHEMBL254316\n",
            "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12\tCHEMBL192\n",
            "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F\tCHEMBL1422\n",
            "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O\tCHEMBL779\n",
            "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O\tCHEMBL374731\n",
            "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1\tCHEMBL1382\n",
            "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12\tCHEMBL1520\n",
            "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1\tCHEMBL1323\n",
            "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1\tCHEMBL1421\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O\tCHEMBL461101\n",
            "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C\tCHEMBL1908360\n",
            "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1\tCHEMBL741\n",
            "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1\tCHEMBL554\n",
            "Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1\tCHEMBL1201187\n",
            "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C\tCHEMBL584\n",
            "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1\tCHEMBL254316\n",
            "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12\tCHEMBL192\n",
            "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F\tCHEMBL1422\n",
            "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O\tCHEMBL779\n",
            "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1\tCHEMBL1382\n",
            "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12\tCHEMBL1520\n",
            "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC\tCHEMBL709\n",
            "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1\tCHEMBL270190\n",
            "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O\tCHEMBL1111\n",
            "NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1\tCHEMBL1346\n",
            "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1\tCHEMBL1323\n",
            "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1\tCHEMBL550348\n",
            "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1\tCHEMBL1118\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12\tCHEMBL491571\n",
            "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O\tCHEMBL461101\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br\tCHEMBL308954\n",
            "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C\tCHEMBL1908360\n",
            "COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1\tCHEMBL58323\n",
            "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1\tCHEMBL741\n",
            "Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1\tCHEMBL1201187\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1\tCHEMBL434394\n",
            "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1\tCHEMBL255863\n",
            "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1\tCHEMBL254316\n",
            "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12\tCHEMBL192\n",
            "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F\tCHEMBL1422\n",
            "O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1\tCHEMBL1734\n",
            "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C\tCHEMBL535\n",
            "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O\tCHEMBL779\n",
            "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O\tCHEMBL374731\n",
            "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1\tCHEMBL1382\n",
            "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12\tCHEMBL1520\n",
            "CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1\tCHEMBL3577935\n",
            "CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1\tCHEMBL3577937\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F\tCHEMBL3582294\n",
            "Cn1cc([C@@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3323086\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1\tCHEMBL3582312\n",
            "c1cncc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)c1\tCHEMBL3582313\n",
            "c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3\tCHEMBL3582314\n",
            "c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2cnccn2)c[nH]1)C3\tCHEMBL3582315\n",
            "Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1\tCHEMBL3582316\n",
            "Cn1cc([C@@]2(c3nnc(N)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3582330\n",
            "CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O\tCHEMBL3580681\n",
            "CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3582336\n",
            "CCn1cc(C2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3582337\n",
            "CCn1cc([C@@]2(c3nn(CC(=O)O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3582343\n",
            "CCn1cc([C@@]2(c3nn(CC(N)=O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1\tCHEMBL3582344\n",
            "CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1\tCHEMBL3586404\n",
            "O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1\tCHEMBL1627306\n",
            "CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1\tCHEMBL3093972\n",
            "C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1\tCHEMBL2325212\n",
            "COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1\tCHEMBL3596511\n",
            "COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4F)C[C@H]3C)nc21\tCHEMBL3596503\n",
            "COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncc(C)s4)C[C@H]3C)nc21\tCHEMBL3596515\n",
            "CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1\tCHEMBL3596589\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(C)c6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3604691\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C)OCC(=O)N6)(CC3)CO4)c2n1\tCHEMBL3604692\n",
            "CCc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2\tCHEMBL3604693\n",
            "C=Cc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2\tCHEMBL3604797\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1\tCHEMBL3604798\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)O6)(CC3)CO4)c2n1\tCHEMBL3604799\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)N(C)C(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3604802\n",
            "COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3305005\n",
            "Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1\tCHEMBL3604735\n",
            "Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1\tCHEMBL3604734\n",
            "Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1\tCHEMBL3604701\n",
            "CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605140\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC7CCC7)nc56)(CC3)OC4)nc2N1\tCHEMBL3605145\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC(F)F)nc56)(CC3)OC4)nc2N1\tCHEMBL3605147\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCCO)nc56)(CC3)OC4)nc2N1\tCHEMBL3605123\n",
            "NC1CC1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605139\n",
            "N[C@@H]1C(=O)NC[C@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605023\n",
            "COC(=O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605119\n",
            "O=C(O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3604999\n",
            "COC(=O)[C@@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605002\n",
            "COC(=O)[C@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3605004\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H]7C(=O)O)nc56)(CC3)OC4)nc2N1\tCHEMBL3605005\n",
            "O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1\tCHEMBL3605012\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1\tCHEMBL3608684\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1\tCHEMBL3608687\n",
            "C[C@@H]1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1\tCHEMBL3608688\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1\tCHEMBL3608740\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1\tCHEMBL3608741\n",
            "Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1Cl\tCHEMBL3608744\n",
            "O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6cncc(F)c6)cc54)CC3)nc2N1\tCHEMBL3608750\n",
            "O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1\tCHEMBL3608757\n",
            "COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL3609635\n",
            "COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1\tCHEMBL3609639\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1\tCHEMBL2146871\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146757\n",
            "O=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21\tCHEMBL3612795\n",
            "COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N\tCHEMBL3612810\n",
            "Nc1nc(NC2CCNCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1\tCHEMBL3617353\n",
            "Nc1nc(NC2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1\tCHEMBL3617454\n",
            "N/C1=N\\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1\tCHEMBL3628128\n",
            "CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1\tCHEMBL3234071\n",
            "CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1\tCHEMBL3355639\n",
            "CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nc23)cc1\tCHEMBL3628223\n",
            "O=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1\tCHEMBL3634812\n",
            "Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1\tCHEMBL3634824\n",
            "CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2\tCHEMBL2105762\n",
            "CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2\tCHEMBL271220\n",
            "O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2\tCHEMBL3735376\n",
            "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\tCHEMBL42\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1\tCHEMBL3741159\n",
            "O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1\tCHEMBL3741589\n",
            "O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1\tCHEMBL3747244\n",
            "CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1\tCHEMBL3746280\n",
            "O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1nnco1\tCHEMBL3747356\n",
            "CCc1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)o1\tCHEMBL3747455\n",
            "COc1ccc2ncc(F)c([C@@H](O)[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3753988\n",
            "COc1ccc2ncc(F)c([C@H](O)[C@@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1\tCHEMBL3753718\n",
            "COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21\tCHEMBL3758288\n",
            "COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21\tCHEMBL3759768\n",
            "Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1\tCHEMBL3342693\n",
            "O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1\tCHEMBL111201\n",
            "CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1\tCHEMBL3764017\n",
            "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O\tCHEMBL461101\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1\tCHEMBL3774769\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1N1CCOCC1\tCHEMBL3775243\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1N1CCOCC1\tCHEMBL3775243\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCOCC1\tCHEMBL3775737\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCC1\tCHEMBL3774462\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCCC1\tCHEMBL3774463\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCCCC1\tCHEMBL3774431\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CN(c4ccc(C(F)(F)F)cc4)C3C2)n1C\tCHEMBL3774515\n",
            "Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1ccccn1\tCHEMBL3775408\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccccn1\tCHEMBL3775554\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cccnc1\tCHEMBL3775604\n",
            "Cn1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)cn1\tCHEMBL3775036\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cccnn1\tCHEMBL3775583\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccncn1\tCHEMBL3775810\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cncnc1\tCHEMBL3775572\n",
            "Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1cnccn1\tCHEMBL3774519\n",
            "COc1cc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)ccc1F\tCHEMBL3775753\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4F)C3C2)nnc1-c1cnccn1\tCHEMBL3774591\n",
            "Cn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1\tCHEMBL3775631\n",
            "Cn1c(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)nnc1-c1cnccn1\tCHEMBL3775667\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C#N)cc4)C3C2)nnc1-c1cnccn1\tCHEMBL3775097\n",
            "Cn1c(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)nnc1-c1cnccn1\tCHEMBL3774621\n",
            "Cn1c(SCCCN2CC3CCN(c4cccc(OC(F)(F)F)c4)C3C2)nnc1-c1cnccn1\tCHEMBL3774895\n",
            "COc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1\tCHEMBL3774412\n",
            "COc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1\tCHEMBL3775023\n",
            "Cc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21\tCHEMBL3774927\n",
            "Cc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1\tCHEMBL3775836\n",
            "Cc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1\tCHEMBL3775071\n",
            "Cn1c(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)nnc1-c1cnccn1\tCHEMBL3774869\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cnccn1\tCHEMBL3774996\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1\tCHEMBL3774683\n",
            "Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1\tCHEMBL3774683\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C\tCHEMBL3775872\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)n1C\tCHEMBL3775534\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)n1C\tCHEMBL3775005\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C\tCHEMBL3774588\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C\tCHEMBL3774588\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C\tCHEMBL3775226\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C\tCHEMBL3775226\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C\tCHEMBL3774540\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C\tCHEMBL3774540\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C\tCHEMBL3774540\n",
            "N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2\tCHEMBL85606\n",
            "Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1\tCHEMBL3774909\n",
            "c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2csc4ccccc24)c[nH]1)C3\tCHEMBL3775284\n",
            "Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)s1\tCHEMBL3775435\n",
            "c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccsc2)c[nH]1)C3\tCHEMBL3774626\n",
            "Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c(F)c1\tCHEMBL3775050\n",
            "Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1F\tCHEMBL3775532\n",
            "O=C(O)c1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1\tCHEMBL3774488\n",
            "c1ccc(-c2ccc(-c3c[nH]c([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)n3)cc2)cc1\tCHEMBL3775414\n",
            "FC(F)(F)Oc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1\tCHEMBL3775456\n",
            "FC(F)(F)Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3775316\n",
            "COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1\tCHEMBL3775031\n",
            "COc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3775282\n",
            "Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3775398\n",
            "FC(F)(F)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3775793\n",
            "Cc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3774791\n",
            "Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL3774866\n",
            "Fc1ccccc1-c1c[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)n1\tCHEMBL3774495\n",
            "Fc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1\tCHEMBL3774817\n",
            "Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL2204941\n",
            "c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C24CC5CC(CC(C5)C2)C4)c[nH]1)C3\tCHEMBL3775851\n",
            "c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C2CCCCC2)c[nH]1)C3\tCHEMBL3775580\n",
            "CC1(c2nc(-c3ccccc3)c[nH]2)Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1\tCHEMBL3775729\n",
            "c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1\tCHEMBL2069502\n",
            "Cc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1\tCHEMBL3780951\n",
            "CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1\tCHEMBL3786542\n",
            "CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1\tCHEMBL3785486\n",
            "Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C\tCHEMBL3785865\n",
            "CC(C)(C)NC(=O)C1c2ccc(O)cc2C(=O)N1Cc1ccccc1-c1ccccc1\tCHEMBL3787069\n",
            "CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)cc1\tCHEMBL3786303\n",
            "COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C\tCHEMBL3786892\n",
            "O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1\tCHEMBL3787345\n",
            "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1\tCHEMBL1614712\n",
            "Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1\tCHEMBL3787112\n",
            "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1\tCHEMBL1614712\n",
            "Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1\tCHEMBL3786469\n",
            "Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1\tCHEMBL3785952\n",
            "CC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1\tCHEMBL3787051\n",
            "Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2\tCHEMBL3785718\n",
            "Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2\tCHEMBL3785728\n",
            "O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1\tCHEMBL3793226\n",
            "O=c1cnc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1\tCHEMBL3794265\n",
            "O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3)ccc21\tCHEMBL3793471\n",
            "Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O\tCHEMBL3792966\n",
            "Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1\tCHEMBL3793380\n",
            "Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1\tCHEMBL3793380\n",
            "Cc1cc(-n2cnnn2)ncc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1\tCHEMBL3793717\n",
            "Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O\tCHEMBL3794292\n",
            "Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O\tCHEMBL3794233\n",
            "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1\tCHEMBL3800381\n",
            "CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1\tCHEMBL3799831\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1\tCHEMBL3799621\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3\tCHEMBL3805966\n",
            "N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F\tCHEMBL3806041\n",
            "Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3\tCHEMBL3804950\n",
            "O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)c(Cl)c1\tCHEMBL3806153\n",
            "CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F\tCHEMBL3805518\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O\tCHEMBL3805335\n",
            "O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12\tCHEMBL3805898\n",
            "CCN(CC)c1ccc2cc(C(=O)NCCCCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c(=O)oc2c1\tCHEMBL3804918\n",
            "COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1\tCHEMBL3805852\n",
            "CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O\tCHEMBL3687984\n",
            "N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl\tCHEMBL3683287\n",
            "N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2\tCHEMBL85606\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3913607\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3944642\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3935692\n",
            "Cc1ncoc1-c1nnc(SCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3954568\n",
            "Cc1ncoc1-c1nnc(SCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3953365\n",
            "Cc1ncoc1-c1nnc(SCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3936812\n",
            "Cc1ncoc1-c1nnc(SCCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3908862\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccccc3C(F)(F)F)C2)n1C\tCHEMBL3975989\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C\tCHEMBL3963783\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C\tCHEMBL3926847\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL3935776\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL3901587\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL3927895\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3F)C2)n1C\tCHEMBL3955505\n",
            "Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3cc(Cl)cc(Cl)c3)C2)n1C\tCHEMBL3899336\n",
            "Cc1ncsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3923578\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1nccs1\tCHEMBL3914556\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1csnn1\tCHEMBL3984387\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccoc1\tCHEMBL3985419\n",
            "Cn1cc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1\tCHEMBL3956758\n",
            "Cn1nccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3908174\n",
            "Cc1cc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)on1\tCHEMBL3978613\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1\tCHEMBL3899125\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(S(N)(=O)=O)cc1\tCHEMBL3959240\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1\tCHEMBL3941818\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(-c2ncco2)c1\tCHEMBL3920167\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccn1\tCHEMBL3946901\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1\tCHEMBL3947961\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1\tCHEMBL3929083\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccn1\tCHEMBL3946901\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnccn1\tCHEMBL3955608\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncn1\tCHEMBL3958309\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cccnc1\tCHEMBL3949662\n",
            "COc1ncccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C\tCHEMBL3958949\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)nc1\tCHEMBL3950254\n",
            "Cc1ccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)c(C)n1\tCHEMBL3913542\n",
            "Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1\tCHEMBL3958201\n",
            "COc1c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)ccc2c1CCCC(N1CCN(CCO)CC1)C2\tCHEMBL3918616\n",
            "CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21\tCHEMBL3980602\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "Fc1ccc(-c2cnn(Cc3cc[nH]n3)c2)cc1OC(F)F\tCHEMBL3954438\n",
            "CCc1[nH]ncc1Cn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1\tCHEMBL3983077\n",
            "FC(F)Oc1cc(-c2cnn(Cc3cn[nH]c3)c2)ccc1Cl\tCHEMBL3927856\n",
            "Cn1cc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)cn1\tCHEMBL3936854\n",
            "Cc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O\tCHEMBL3909872\n",
            "Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O\tCHEMBL3928846\n",
            "Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O\tCHEMBL3922156\n",
            "Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2c1COC2=O\tCHEMBL3900159\n",
            "Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O\tCHEMBL3922156\n",
            "O=C1OCCc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@H]4CO3)ccc21\tCHEMBL3889781\n",
            "O=C1OCCc2cc([C@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@@H]4CO3)ccc21\tCHEMBL3942711\n",
            "Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)C[C@H]3CO2)ccc(F)c1C#N\tCHEMBL3900985\n",
            "O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1\tCHEMBL1767164\n",
            "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1\tCHEMBL639\n",
            "O=C(O)c1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2ncccc2c1\tCHEMBL3925332\n",
            "O=C(O)c1ccc2cccnc2c1N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1\tCHEMBL3925977\n",
            "O=C(O)CCc1cnc2c(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1\tCHEMBL3907368\n",
            "CCc1cc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2nc(CCC(=O)O)ccc2c1\tCHEMBL3926412\n",
            "Cl.N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Br)cc2)cc1\tCHEMBL3941777\n",
            "FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12\tCHEMBL3885379\n",
            "COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1\tCHEMBL3899686\n",
            "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1\tCHEMBL243664\n",
            "COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1\tCHEMBL2442379\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2.Cl\tCHEMBL2440857\n",
            "Cc1cc2nc(/C=C/C3CCCN3C)n(Cc3ccc(Cl)cc3)c2cc1C\tCHEMBL3696118\n",
            "Cc1cc2nc(CC3CCNC(C)C3)n(Cc3ccc(Cl)cc3)c2cc1C\tCHEMBL3699563\n",
            "Cc1cc2nc(CC3CCCNC3)n(Cc3ccc(Cl)cc3)c2cc1C\tCHEMBL3699565\n",
            "Cc1cc2nc(CCC3CCCN3C)n(Cc3ccc(Cl)cc3)c2cc1C\tCHEMBL3699567\n",
            "Cc1ccc2nc(CN3CCCC3)n(Cc3ccc(Cl)cc3)c2c1\tCHEMBL3699580\n",
            "NC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COCC[C@H]2CS1\tCHEMBL3973534\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO1\tCHEMBL3983509\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1\tCHEMBL3942279\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]3C)n1\tCHEMBL4108583\n",
            "CCc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1\tCHEMBL4113741\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1\tCHEMBL3608687\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)c(F)c2)[C@@H]3C)n1\tCHEMBL4106866\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1\tCHEMBL3608680\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c(Cl)c2)[C@@H]3C)n1\tCHEMBL4114280\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2)[C@@H]3C)n1\tCHEMBL4115594\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c(F)c2F)[C@@H]3C)n1\tCHEMBL4115295\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c(F)c2)[C@@H]3C)n1\tCHEMBL4112037\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@@H]3C)n1\tCHEMBL4113428\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1\tCHEMBL3608741\n",
            "CCc1noc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1\tCHEMBL4110286\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2cccc(F)c2)[C@@H]3C)n1\tCHEMBL4111714\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2cccc(Cl)c2)[C@@H]3C)n1\tCHEMBL4110770\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)cc(F)c2)[C@@H]3C)n1\tCHEMBL4112585\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)[C@@H]3C)n1\tCHEMBL4110224\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1\tCHEMBL3608740\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]3C)n1\tCHEMBL4109584\n",
            "CC[C@@H]1c2nnc(-c3nc(C)ns3)n2CCN1C(=O)c1ccc(F)cc1\tCHEMBL4112608\n",
            "CCC[C@@H]1c2nnc(-c3nc(C)ns3)n2CCN1C(=O)c1ccc(F)cc1\tCHEMBL4110242\n",
            "COc1cccc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)c1\tCHEMBL4114258\n",
            "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C#N)cc2)[C@@H]3C)n1\tCHEMBL4107016\n",
            "CCc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1\tCHEMBL4108623\n",
            "CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1\tCHEMBL3921669\n",
            "CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21\tCHEMBL3985847\n",
            "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21\tCHEMBL4071864\n",
            "C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1\tCHEMBL4068919\n",
            "O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)F)n2)CC1\tCHEMBL4087670\n",
            "O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC3CC3)n2)CC1\tCHEMBL4092912\n",
            "N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F\tCHEMBL2146873\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)CC3)ccc2c1COC2=O\tCHEMBL4070123\n",
            "CS(=O)(=O)Nc1cccc([C@H](c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1\tCHEMBL4065169\n",
            "O[C@@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1cccnc1\tCHEMBL4104525\n",
            "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C\tCHEMBL535\n",
            "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC\tCHEMBL1729\n",
            "CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32\tCHEMBL71752\n",
            "CN1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1\tCHEMBL4068450\n",
            "O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CC1)C3\tCHEMBL4086861\n",
            "O=C(C1CC1)N1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1\tCHEMBL4074038\n",
            "O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(C1COC1)C3\tCHEMBL4084358\n",
            "O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(Cc1ccccc1)C3\tCHEMBL4102318\n",
            "O=c1n(Cc2ccccc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3\tCHEMBL4069196\n",
            "O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3\tCHEMBL4090245\n",
            "O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3\tCHEMBL4078578\n",
            "N/C(CC(O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)=N\\N=C\\c1ccc(F)cc1\tCHEMBL4081080\n",
            "CCN(CC)Cc1cc(/C=N/N=C(\\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)ccc1O\tCHEMBL4105332\n",
            "CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1\tCHEMBL38827\n",
            "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12\tCHEMBL1107\n",
            "O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1\tCHEMBL4060768\n",
            "Nc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1\tCHEMBL4076905\n",
            "COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1\tCHEMBL4061436\n",
            "Oc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1\tCHEMBL4081790\n",
            "NS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1\tCHEMBL4076097\n",
            "NS(=O)(=O)c1ncccc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1\tCHEMBL4102183\n",
            "CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1\tCHEMBL4069631\n",
            "CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1\tCHEMBL4069631\n",
            "CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1\tCHEMBL4063658\n",
            "N=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2\tCHEMBL299499\n",
            "N=C(NCCCOc1ccc(F)cc1)Nc1ccc(I)cc1\tCHEMBL4098778\n",
            "N=C(NCCCOc1ccc(F)cc1)Nc1ccc(Cl)cc1\tCHEMBL4084182\n",
            "COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1\tCHEMBL4092687\n",
            "N=C(NCCCOc1ccc(F)cc1)Nc1ccc(Cl)cc1\tCHEMBL4084182\n",
            "CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl\tCHEMBL4064940\n",
            "CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCC2.Cl\tCHEMBL4092973\n",
            "Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1\tCHEMBL4087968\n",
            "Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1\tCHEMBL4096149\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl\tCHEMBL1280\n",
            "CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12\tCHEMBL4099387\n",
            "CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12\tCHEMBL4099387\n",
            "CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl\tCHEMBL4086008\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(n2cncn2)=NC1c1ccc(F)cc1Br\tCHEMBL4082519\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1c1ccc(F)cc1Br\tCHEMBL4079561\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Br\tCHEMBL4077161\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1[N+](=O)[O-]\tCHEMBL4103602\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl\tCHEMBL4078766\n",
            "CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br\tCHEMBL3742114\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)ns2)C3=O)ccc2c1COC2=O\tCHEMBL4093627\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)no2)C3=O)ccc2c1COC2=O\tCHEMBL4072929\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O\tCHEMBL4059965\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)CC3)ccc2c1COC2=O\tCHEMBL4076697\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C(=O)CO3)ccc2c1COC2=O\tCHEMBL4097415\n",
            "CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1\tCHEMBL1773422\n",
            "Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1\tCHEMBL4075428\n",
            "Nc1nc(NCc2cc(C3CC3)on2)c2c(ccn2Cc2ccccn2)n1\tCHEMBL4073895\n",
            "COc1ccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)nc1OC\tCHEMBL4078859\n",
            "Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1\tCHEMBL4088372\n",
            "Cc1cc(CNc2nc(N)nc3ccn(Cc4ncccc4Cl)c23)no1\tCHEMBL4080513\n",
            "Cc1cc(CNc2nc(N)nc3ccn(Cc4cc(Cl)ccn4)c23)no1\tCHEMBL4098533\n",
            "Cc1cnc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)s1\tCHEMBL4096097\n",
            "CN1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)cc4)ncn3)cc2)CC1\tCHEMBL4070191\n",
            "CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1(C)COC1\tCHEMBL4094682\n",
            "N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1\tCHEMBL3703025\n",
            "N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1\tCHEMBL4089234\n",
            "N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1\tCHEMBL4104623\n",
            "N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)cc2)n1\tCHEMBL4077886\n",
            "N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1\tCHEMBL4061128\n",
            "COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2n1\tCHEMBL4078201\n",
            "COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1\tCHEMBL4092041\n",
            "COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1\tCHEMBL4064317\n",
            "COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1\tCHEMBL2382343\n",
            "Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1\tCHEMBL2386850\n",
            "O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1\tCHEMBL4087906\n",
            "N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1\tCHEMBL4080347\n",
            "C[C@@]1(c2cc(CNCC3CC3)c(F)cc2F)CCSC(N)=N1\tCHEMBL4064148\n",
            "C[C@@]1(c2cc(CNC3CC3)c(F)cc2F)CCSC(N)=N1\tCHEMBL4085715\n",
            "O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1\tCHEMBL4060556\n",
            "O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1\tCHEMBL4102181\n",
            "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1\tCHEMBL639\n",
            "COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl.Cl\tCHEMBL4060529\n",
            "CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4098917\n",
            "CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4080880\n",
            "CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)C)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4102287\n",
            "CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1\tCHEMBL4084325\n",
            "CCCCc1cc(OC2CCN(CCCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4095759\n",
            "CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4068414\n",
            "CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4068414\n",
            "CCCCc1cc(OC2CCN(CCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4079248\n",
            "CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4080166\n",
            "CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4098192\n",
            "CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4088036\n",
            "CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4059750\n",
            "CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C(C)C)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4060765\n",
            "CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4082646\n",
            "CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4088039\n",
            "CCCCc1cc(OC2CCN(CCCCN(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4065123\n",
            "CCCCc1cc(OC2CCN(CCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1\tCHEMBL4090136\n",
            "CCCCc1cc(OC2CCN(CCCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1.Cl.Cl\tCHEMBL4069073\n",
            "CCCCc1cc(OC2CCN(CCCCS(=O)(=O)NCCC)CC2)c2ncccc2c1\tCHEMBL4063163\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "O=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1\tCHEMBL4091946\n",
            "O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1\tCHEMBL4060355\n",
            "COc1ccc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1\tCHEMBL4094942\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL4094163\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C\tCHEMBL3353410\n",
            "CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N\tCHEMBL4096145\n",
            "CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccnc(F)c4)cc23)CC[C@]1(C)N\tCHEMBL4104127\n",
            "CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)nc4)cc23)CC[C@]1(C)N\tCHEMBL4098840\n",
            "Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12\tCHEMBL4077588\n",
            "CC1(C(=O)N2CC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1\tCHEMBL4086348\n",
            "CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1\tCHEMBL4126156\n",
            "CN(C)c1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1\tCHEMBL4127311\n",
            "Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1\tCHEMBL4127458\n",
            "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1\tCHEMBL4170680\n",
            "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N2C(=O)CC[C@H]2CN2CCN(C)CC2)cc1)c1ccccc1\tCHEMBL4171244\n",
            "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1\tCHEMBL502835\n",
            "CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1\tCHEMBL4164328\n",
            "CCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12\tCHEMBL4162750\n",
            "O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1\tCHEMBL3186509\n",
            "CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2.Cl\tCHEMBL4162120\n",
            "CN(C/C=C/c1ccc(F)cc1C(F)(F)F)Cc1ccc2c(c1)OCO2.Cl\tCHEMBL4161555\n",
            "O=C1[C@H](N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(F)cc1\tCHEMBL4111330\n",
            "Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)CC3)C2=O)cc1\tCHEMBL4115628\n",
            "O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2\tCHEMBL4173253\n",
            "C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1\tCHEMBL4173974\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3F)CC2)cc1\tCHEMBL4208355\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1\tCHEMBL4213322\n",
            "CCCCCCn1c(NC2CCN(CCc3ccc(OC)cc3)CC2)nc2ccccc21\tCHEMBL4217209\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3CCC(C)C)CC2)cc1\tCHEMBL4217155\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3CC3CCCCC3)CC2)cc1\tCHEMBL4207128\n",
            "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12\tCHEMBL376488\n",
            "COc1nc2ccc(Br)cc2cc1[C@@H](c1cc(C)c(C)s1)[C@@](O)(CCN(C)C)c1cccc(F)c1\tCHEMBL4206467\n",
            "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccc(N(C)C)nc1)[C@@](O)(CCN(C)C)c1cccc(F)c1\tCHEMBL4204414\n",
            "CCSc1ccc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cn1\tCHEMBL4212501\n",
            "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(C)c1\tCHEMBL4213428\n",
            "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C\tCHEMBL45816\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2C(F)(F)F)CO1\tCHEMBL4209994\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2)CO1\tCHEMBL4207711\n",
            "COc1ccccc1[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2\tCHEMBL4209354\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccsc2)CO1\tCHEMBL4203347\n",
            "COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1\tCHEMBL3941301\n",
            "CCN(CC)[C@@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1\tCHEMBL4217261\n",
            "CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1\tCHEMBL1627\n",
            "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1\tCHEMBL841\n",
            "COc1ccccc1CCN1CCC(CCc2ccccc2OCCF)CC1.Cl\tCHEMBL4212482\n",
            "Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2)CC1\tCHEMBL4208760\n",
            "COc1ccc(CCN2CCC(CCc3cccc(OCCF)c3)CC2)cc1.Cl\tCHEMBL4213543\n",
            "COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl\tCHEMBL4218476\n",
            "Cl.FCCOc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1\tCHEMBL4209141\n",
            "COc1ccc(CCN2CCC(CCc3ccccc3OCCF)CC2)cc1.Cl\tCHEMBL4203660\n",
            "Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1\tCHEMBL4210865\n",
            "Cl.FCCOc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1\tCHEMBL4204715\n",
            "Cl.FCCOc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1\tCHEMBL4209058\n",
            "Cl.FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1\tCHEMBL4213979\n",
            "Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1\tCHEMBL4202598\n",
            "CCN(CC)CC.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1\tCHEMBL4211068\n",
            "O=C1CN(c2ccncc2)CCN1CCCCCOc1ccc(-c2ccc(Cl)cc2)cc1\tCHEMBL4218176\n",
            "CCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)C2=O)cc1\tCHEMBL4210399\n",
            "CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1\tCHEMBL4207042\n",
            "CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1\tCHEMBL4216371\n",
            "CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1\tCHEMBL4216925\n",
            "CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1\tCHEMBL4206532\n",
            "CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1\tCHEMBL4203759\n",
            "CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1\tCHEMBL4208638\n",
            "CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1\tCHEMBL4207042\n",
            "Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1\tCHEMBL4078588\n",
            "O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCCN2CCCC2)c(-c2cncnc2)c1\tCHEMBL3908521\n",
            "CN1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)CC1\tCHEMBL3910823\n",
            "CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1\tCHEMBL4224807\n",
            "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1\tCHEMBL3301607\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12\tCHEMBL4224771\n",
            "COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12\tCHEMBL4229114\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12\tCHEMBL4228130\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1\tCHEMBL4226478\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1\tCHEMBL4226743\n",
            "COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1\tCHEMBL4227540\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1\tCHEMBL4226688\n",
            "COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2\tCHEMBL4225434\n",
            "COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2\tCHEMBL4228918\n",
            "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12\tCHEMBL376488\n",
            "Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1\tCHEMBL3604734\n",
            "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1\tCHEMBL1957287\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC\tCHEMBL560739\n",
            "COc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1\tCHEMBL4228387\n",
            "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1\tCHEMBL4228129\n",
            "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1\tCHEMBL4225277\n",
            "COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1\tCHEMBL4228889\n",
            "Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1\tCHEMBL4247149\n",
            "Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1\tCHEMBL4241824\n",
            "Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1\tCHEMBL4250148\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1\tCHEMBL4249172\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1\tCHEMBL4239085\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1\tCHEMBL4244784\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1\tCHEMBL4244784\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1\tCHEMBL4251444\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1\tCHEMBL4239085\n",
            "O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1\tCHEMBL4244784\n",
            "Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCCCC1\tCHEMBL4282585\n",
            "CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2\tCHEMBL4279819\n",
            "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1\tCHEMBL3301607\n",
            "CN(c1ccc(-c2cc3ccccc3s2)nn1)C1CC(C)(C)NC(C)(C)C1\tCHEMBL4281315\n",
            "CC1(C)CC(Nc2ccc(-c3cc4ccccc4s3)nn2)CC(C)(C)N1\tCHEMBL4289183\n",
            "CN(c1ccc(-c2cc3ccccc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1\tCHEMBL4292990\n",
            "CN(c1ccc(-c2ccc(C#N)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1\tCHEMBL4283397\n",
            "CN(c1ccc(-c2ccc(-n3cccn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1\tCHEMBL4280558\n",
            "CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1\tCHEMBL4288439\n",
            "Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CCC3(CCCNC3)C2)nn1\tCHEMBL4294614\n",
            "NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12\tCHEMBL4294221\n",
            "C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)nc3)n2)C1\tCHEMBL4278717\n",
            "CCCCNc1nc(N)nc2c1CN(C(=O)c1cccs1)CC2\tCHEMBL4281089\n",
            "C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1\tCHEMBL2325697\n",
            "C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1\tCHEMBL4285417\n",
            "CCOc1cc(CN2CCC(c3ncc(-c4ccc(F)cc4)[nH]3)CC2)cc(OCC)c1-c1ccc(F)cc1\tCHEMBL4288417\n",
            "CCOc1cc(CN2CCC3(CC2)CCN(S(=O)(=O)c2cccnc2)CC3)cc(OCC)c1-c1ccc(F)cc1\tCHEMBL4280531\n",
            "CCOc1cc(CN2CCC(C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc(OCC)c1-c1ccc(F)cc1\tCHEMBL4278161\n",
            "CCOc1cc(CN2CCC(COc3cccc4cccnc34)CC2)cc(OCC)c1-c1ccc(F)cc1\tCHEMBL4288848\n",
            "CCOc1cc(CN2CCC3(CC2)CC(Cc2ccc(F)cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1\tCHEMBL4292255\n",
            "CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F\tCHEMBL4282052\n",
            "O=C1S/C(=C\\c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1\tCHEMBL4279795\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2\tCHEMBL4289498\n",
            "Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl\tCHEMBL4434955\n",
            "CC(C)c1ccc(-c2cc(CN3CCOCC3)nn2C2CCC2)cc1\tCHEMBL4476297\n",
            "FC(F)(F)c1cccc(Nc2cc3[nH]c(Nc4ccc(N5CCOCC5)cn4)nc3cn2)c1\tCHEMBL4545990\n",
            "Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1\tCHEMBL4461925\n",
            "Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1\tCHEMBL4547227\n",
            "CO[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@H]1Cc1ccc(Cl)cc1\tCHEMBL4466293\n",
            "Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1\tCHEMBL4463714\n",
            "Cc1c(C(=O)CC#N)oc2ccccc12\tCHEMBL4537540\n",
            "Cc1ccc2oc(C(=O)CC#N)c(C)c2c1\tCHEMBL4577458\n",
            "Cc1c(C(=O)CC#N)oc2ccc(Cl)cc12\tCHEMBL4443436\n",
            "Cc1c(C(=O)CC#N)oc2ccc(Br)cc12\tCHEMBL4592743\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "O=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1\tCHEMBL4440009\n",
            "CCCCOc1ccc(Cl)c(OCCCC)c1/N=N/c1c(O)ccc2ccccc12\tCHEMBL4444525\n",
            "CCCCOc1cc(Cl)cc(OCCCC)c1/N=N/c1c(O)ccc2ccccc12\tCHEMBL4469841\n",
            "CCCCOc1cc(Cl)c(/N=N/c2c(O)ccc3ccccc23)c(OCCCC)c1\tCHEMBL4451572\n",
            "O=C(CCNC(=O)c1cccc([N+](=O)[O-])c1)NC1CCOC1=O\tCHEMBL4579589\n",
            "O=C(CCNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(=O)[nH]cc1F\tCHEMBL4517913\n",
            "O=C(CCCS(=O)(=O)c1ccccc1)NC1CCOC1=O\tCHEMBL4586478\n",
            "O=C(CCCS(=O)(=O)c1ccccc1)Nc1cc[nH]c(=O)n1\tCHEMBL4520260\n",
            "O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(=O)[nH]cc1F\tCHEMBL4445189\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC\tCHEMBL74656\n",
            "O=C1OCCc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)C[C@H]4CO3)ccc21\tCHEMBL3987135\n",
            "CCN(CC)Cc1cc(-c2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)ccc1F\tCHEMBL4483664\n",
            "C[S+]([O-])c1ccc(Nc2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)cc1\tCHEMBL4443635\n",
            "CC(C)(C)c1ccc2[nH]c(C(C)(C)N)nc2c1\tCHEMBL4466809\n",
            "Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1\tCHEMBL4465428\n",
            "CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1\tCHEMBL4456123\n",
            "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1\tCHEMBL1952329\n",
            "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1\tCHEMBL4483673\n",
            "O=C1OCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1\tCHEMBL4443777\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4541206\n",
            "C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4467749\n",
            "CCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4515812\n",
            "O=C1C(COCc2ccccc2)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1\tCHEMBL4528962\n",
            "COC(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4446209\n",
            "CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4516327\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccn2)C1=O\tCHEMBL4439718\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O\tCHEMBL4593220\n",
            "CC1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ccccc2)C1=O\tCHEMBL4536259\n",
            "CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4534193\n",
            "CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4544352\n",
            "CC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4463621\n",
            "C=CC(=O)N1CCC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C\tCHEMBL4537231\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12\tCHEMBL4526732\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL4094163\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1\tCHEMBL175691\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL3929927\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1\tCHEMBL4475126\n",
            "CCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1\tCHEMBL4571987\n",
            "O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12\tCHEMBL3330226\n",
            "CC(C)NC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F\tCHEMBL4452514\n",
            "CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F\tCHEMBL4457286\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2\tCHEMBL4514678\n",
            "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\tCHEMBL17157\n",
            "COCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1\tCHEMBL4540910\n",
            "COCC(C)(C)C#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1\tCHEMBL4457529\n",
            "COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1\tCHEMBL4541837\n",
            "NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1\tCHEMBL4518492\n",
            "NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1\tCHEMBL4518492\n",
            "NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCOCC3)n([C@H]3CCCNC3)c2n1\tCHEMBL4528544\n",
            "NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3COCCO3)n([C@H]3CCCNC3)c2n1\tCHEMBL4466764\n",
            "CC1(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1\tCHEMBL4470576\n",
            "CC1(CC#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1\tCHEMBL4457389\n",
            "CC(C)(C#N)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1\tCHEMBL4445116\n",
            "NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1\tCHEMBL4583118\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl\tCHEMBL1280\n",
            "O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1\tCHEMBL3317856\n",
            "CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC\tCHEMBL4557190\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1\tCHEMBL175691\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL3929927\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2sccc12\tCHEMBL4520763\n",
            "O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O\tCHEMBL4476621\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "CC1(c2ccc(NS(C)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O\tCHEMBL4534405\n",
            "C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1\tCHEMBL4436020\n",
            "CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(C(F)(F)F)cc3)C2)on1\tCHEMBL4467412\n",
            "CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(OC(F)(F)F)c(F)c3)C2)on1\tCHEMBL4574825\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(Cl)c(Cl)c3)C2)C1c1cccc([N+](=O)[O-])c1\tCHEMBL4459378\n",
            "COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(Cl)c(F)c3)C2)C1c1cccc([N+](=O)[O-])c1\tCHEMBL4555422\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2\tCHEMBL4457961\n",
            "CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1\tCHEMBL451887\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC\tCHEMBL74656\n",
            "Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)CCC2)c1\tCHEMBL4590477\n",
            "C[C@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C(=O)N4CCCC4)CC(=O)[C@@]3(C)CC[C@H]21\tCHEMBL4474244\n",
            "NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1\tCHEMBL4457629\n",
            "CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1\tCHEMBL4564074\n",
            "CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1\tCHEMBL4444163\n",
            "Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1\tCHEMBL4460845\n",
            "Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1\tCHEMBL4565200\n",
            "Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1\tCHEMBL4565200\n",
            "O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21\tCHEMBL343822\n",
            "CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1\tCHEMBL4297615\n",
            "Cn1c(N2CCC(C)(N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O\tCHEMBL4469071\n",
            "Cn1c(N2CCC(C)(CN)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O\tCHEMBL4539145\n",
            "Cn1c(N2CCC3(CCC[C@H]3N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O\tCHEMBL4437876\n",
            "Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O\tCHEMBL4459445\n",
            "C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N\tCHEMBL4455446\n",
            "C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N\tCHEMBL4475043\n",
            "C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N\tCHEMBL4475081\n",
            "CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cn2)cc1Nc1ccccc1S(C)(=O)=O\tCHEMBL4472802\n",
            "CNC(=O)c1cnc(Nc2ccc(C)nn2)cc1Nc1ccccc1S(C)(=O)=O\tCHEMBL4453545\n",
            "CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O\tCHEMBL4544320\n",
            "Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1\tCHEMBL4459320\n",
            "CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1\tCHEMBL4451783\n",
            "CN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1\tCHEMBL4459919\n",
            "Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1\tCHEMBL4572065\n",
            "CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1\tCHEMBL4592045\n",
            "Cc1c([C@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O\tCHEMBL3696477\n",
            "Cc1c([C@H](O)CN2CCN(C[C@@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O\tCHEMBL3696476\n",
            "Cc1c(C(F)CN2CCN(CC(F)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O\tCHEMBL4573466\n",
            "O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1\tCHEMBL2146755\n",
            "Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O\tCHEMBL4566857\n",
            "Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O\tCHEMBL4438583\n",
            "Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O\tCHEMBL4522413\n",
            "NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1\tCHEMBL4448473\n",
            "Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC(CN)C2)n1\tCHEMBL4434908\n",
            "N#Cc1ccc(N2CCC(Nc3cc(Nc4ccccn4)ncc3C(N)=O)CC2)nc1\tCHEMBL4455068\n",
            "CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1\tCHEMBL2078876\n",
            "CCOc1ccc2cc(-c3nn(CC4CCN(C(C)C)CC4)c4ncnc(N)c34)ccc2c1\tCHEMBL4445679\n",
            "CN1CCC(Cn2nc(-c3ccc4cc(OCC5CC5)ccc4c3)c3c(N)ncnc32)CC1\tCHEMBL4572930\n",
            "CN1CCC(Cn2nc(-c3ccc4cc(OC5CCC5)ccc4c3)c3c(N)ncnc32)CC1\tCHEMBL4444685\n",
            "CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1\tCHEMBL4543259\n",
            "CN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1\tCHEMBL4450160\n",
            "CN(C)CC(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21\tCHEMBL4443394\n",
            "O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12\tCHEMBL4464764\n",
            "CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C\tCHEMBL237067\n",
            "CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1\tCHEMBL4577549\n",
            "CN(C)c1ccc(-c2cc3nccnc3c(NCCCCN)n2)cn1\tCHEMBL4437415\n",
            "CN(C)c1ccc(-c2cc3nccnc3c(NCCCCO)n2)cn1\tCHEMBL4439653\n",
            "CN(C)c1ccc(-c2cc(NC[C@H]3CCCNC3)c3cccnc3c2)cn1\tCHEMBL4472827\n",
            "O=C1CN(c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)CCN1\tCHEMBL4436508\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12\tCHEMBL4543897\n",
            "NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCCC1\tCHEMBL4578468\n",
            "NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NCC1CCCCC1\tCHEMBL4550293\n",
            "CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccncc3)cc12\tCHEMBL4569880\n",
            "CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cncnc3)cc12\tCHEMBL4585489\n",
            "CCC(CC)CNc1c(C(N)=O)c(C)nc2ccc(-c3cccnc3)cc12\tCHEMBL4574647\n",
            "CCC(CC)CNc1c(C(N)=O)cnc2c(C)cc(-c3cccnc3)cc12\tCHEMBL4543599\n",
            "COc1cccc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCO3)n1\tCHEMBL4563167\n",
            "COc1nc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC\tCHEMBL4535649\n",
            "COc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC\tCHEMBL4575859\n",
            "Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1\tCHEMBL4640465\n",
            "O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1\tCHEMBL4648047\n",
            "O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)NC1CC1\tCHEMBL4645474\n",
            "COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1\tCHEMBL4637502\n",
            "Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12\tCHEMBL4642144\n",
            "Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12\tCHEMBL4632471\n",
            "Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12\tCHEMBL4633367\n",
            "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1\tCHEMBL255863\n",
            "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12\tCHEMBL1171837\n",
            "COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC\tCHEMBL4644274\n",
            "Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C\tCHEMBL4635160\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1\tCHEMBL4640366\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C\tCHEMBL4636778\n",
            "C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1\tCHEMBL4639814\n",
            "COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1\tCHEMBL3735506\n",
            "O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccnc3)cc12\tCHEMBL4638321\n",
            "CC(C)Oc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1\tCHEMBL4632807\n",
            "COCc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCOCC3)c2c1\tCHEMBL4636306\n",
            "O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cnccc3CO)cc12\tCHEMBL4641148\n",
            "Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[nH]1\tCHEMBL4637417\n",
            "Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(O)c3)CC2)n[nH]1\tCHEMBL4634943\n",
            "Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)n[nH]1\tCHEMBL4646309\n",
            "Nc1nc(N2CCC(N3Cc4ccncc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1\tCHEMBL4648162\n",
            "CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2cc(Cl)ccc21\tCHEMBL4643001\n",
            "COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1\tCHEMBL4647524\n",
            "Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cc(F)cc(F)c2)ncn1\tCHEMBL4645821\n",
            "Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12\tCHEMBL4640061\n",
            "Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12\tCHEMBL4634552\n",
            "Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F\tCHEMBL4635030\n",
            "Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C\tCHEMBL4639987\n",
            "NC(=O)[C@@H]1CCC[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1\tCHEMBL4637074\n",
            "CN1[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@H]1C(N)=O\tCHEMBL4633318\n",
            "NC(=O)[C@@H]1CC[C@H](c2cccc(Oc3ccccc3)c2)N1\tCHEMBL4646990\n",
            "Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN1CC[C@@H](O)C1\tCHEMBL4791746\n",
            "Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1\tCHEMBL4750691\n",
            "Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1\tCHEMBL4785112\n",
            "Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2\tCHEMBL4745124\n",
            "CCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2\tCHEMBL4758966\n",
            "C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(Cl)cc32)CCN1C\tCHEMBL4795230\n",
            "C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(C#N)cc32)CCN1C\tCHEMBL4742056\n",
            "CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2\tCHEMBL4756987\n",
            "C[C@H]1C=C(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C\tCHEMBL4740880\n",
            "COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ccccc23)nc1N\tCHEMBL4751262\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2)C1=O\tCHEMBL4796605\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(Cc2ccccc2)C1=O\tCHEMBL4748898\n",
            "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O\tCHEMBL4541206\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC\tCHEMBL74656\n",
            "CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O\tCHEMBL4746566\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)cc21\tCHEMBL4780798\n",
            "CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1\tCHEMBL4636709\n",
            "COC(=O)N1CCCc2nc([C@@H](C)NC(=O)c3ccc(F)cc3)ccc21\tCHEMBL4747995\n",
            "CCOC(=O)N1CCCc2nc([C@@H](C)NC(=O)c3ccc(F)cc3)ccc21\tCHEMBL4788473\n",
            "C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CCC1\tCHEMBL4764710\n",
            "Cc1cc(N2CCCc3nc([C@@H](C)NC(=O)c4ccc(F)cc4)ccc32)ccn1\tCHEMBL4747474\n",
            "Cc1c(-c2cnc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12\tCHEMBL4787847\n",
            "CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1\tCHEMBL4794465\n",
            "COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1\tCHEMBL4741605\n",
            "COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCC4)n2)ccc1-n1cnc(C)c1\tCHEMBL4777391\n",
            "Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1\tCHEMBL4461925\n",
            "Nc1n[nH]c(N2CCC(N3CC(=O)NC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1\tCHEMBL4758240\n",
            "CC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1\tCHEMBL4776610\n",
            "CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1\tCHEMBL4794014\n",
            "Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1\tCHEMBL4789376\n",
            "COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1\tCHEMBL4755139\n",
            "CN1CCCN(c2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)CC1\tCHEMBL4746185\n",
            "CN1CCCN(c2nccc3[nH]c(-c4cc(F)cc(F)c4)nc23)CC1\tCHEMBL4758157\n",
            "O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1\tCHEMBL4761704\n",
            "Cc1cc(NC2CCc3cc(F)ccc3C2)n2nc(C(C)(F)F)nc2n1\tCHEMBL4740960\n",
            "Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(C(C)(F)F)nc2n1\tCHEMBL4747214\n",
            "Cc1cnc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)s1\tCHEMBL4742233\n",
            "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1\tCHEMBL3622533\n",
            "Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCC5CC5)n[nH]c4c3)c(Cl)c2)c1=O\tCHEMBL4781551\n",
            "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\tCHEMBL388978\n",
            "Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1\tCHEMBL3128043\n",
            "Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccncc5)n[nH]c4c3)c(Cl)c2)c1=O\tCHEMBL4758500\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1\tCHEMBL1112\n",
            "Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O\tCHEMBL4743324\n",
            "O=S(=O)(/C=C/c1ncccc1Cl)c1ccccc1Cl\tCHEMBL4793600\n",
            "Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1\tCHEMBL4465428\n",
            "Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1\tCHEMBL4751613\n",
            "Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1\tCHEMBL4761139\n",
            "Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1\tCHEMBL4798957\n",
            "FC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1\tCHEMBL4755454\n",
            "CCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1\tCHEMBL4752684\n",
            "Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1\tCHEMBL4788072\n",
            "FC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1\tCHEMBL4790150\n",
            "Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1\tCHEMBL4750179\n",
            "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1\tCHEMBL4755668\n",
            "O=C(Nc1cccc(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1\tCHEMBL4787638\n",
            "NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1\tCHEMBL4761836\n",
            "COCCOc1cc(NC(=O)N2CCCc3cc(C4CCN(CC(F)(F)F)CC4)c(C=O)nc32)ncc1C#N\tCHEMBL4764678\n",
            "CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C\tCHEMBL4757477\n",
            "Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1\tCHEMBL4761323\n",
            "CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1\tCHEMBL4794963\n",
            "CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1\tCHEMBL4763995\n",
            "O=C(COc1ccc(C(=O)c2ccccc2Br)cc1)Nc1cccnc1\tCHEMBL3740963\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccncc1\tCHEMBL4791562\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccnc(F)c1\tCHEMBL4779384\n",
            "N#Cc1cc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)ccc1F\tCHEMBL4777849\n",
            "CNC(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1\tCHEMBL4755955\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccc(C(=O)NCC2CC2)c1\tCHEMBL4800393\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccnc1\tCHEMBL4750212\n",
            "Cc1cc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)ccn1\tCHEMBL4781970\n",
            "Cc1cnccc1NC(=O)COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1\tCHEMBL4790592\n",
            "Cc1ccc(C#N)cc1NC(=O)COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1\tCHEMBL4799702\n",
            "N#Cc1cccc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1F\tCHEMBL4791914\n",
            "N#Cc1cncc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1\tCHEMBL4782998\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccc(C(=O)NC2CC2)c1\tCHEMBL4785272\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccc(Cl)c(C(=O)NCC2CC2)c1\tCHEMBL4748494\n",
            "N#Cc1cccc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1\tCHEMBL4797829\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cncc(C(=O)NCC2CC2)c1\tCHEMBL4791538\n",
            "O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccnc(C(=O)NCC2CC2)c1\tCHEMBL4781787\n",
            "CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1\tCHEMBL3962956\n",
            "Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12\tCHEMBL4787515\n",
            "Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn([C@@H]2CCN(C)C2)c2ncnc(N)c12\tCHEMBL4783566\n",
            "COc1ccc(C(NC(=O)c2cnc(-n3cccn3)nc2O)c2ccc(OC)cc2)cc1\tCHEMBL4785918\n",
            "COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1\tCHEMBL4788651\n",
            "COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1\tCHEMBL4799274\n",
            "O=C(CCCCCCC(=O)Nc1ccccc1)NO\tCHEMBL98\n",
            "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1\tCHEMBL473\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl\tCHEMBL536480\n",
            "C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1\tCHEMBL4785484\n",
            "C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1\tCHEMBL4650304\n",
            "Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12\tCHEMBL4643875\n",
            "Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12\tCHEMBL4846404\n",
            "Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12\tCHEMBL4857241\n",
            "Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12\tCHEMBL4869164\n",
            "Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(CC(=O)N(C)C)cc(=O)n(C3CC3)c12\tCHEMBL4865462\n",
            "C[C@H]1CCc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23\tCHEMBL4855895\n",
            "C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(F)c3cc(C(=O)O)c(=O)n1c23\tCHEMBL4849541\n",
            "C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(Cl)c3cc(C(=O)O)c(=O)n1c23\tCHEMBL4855694\n",
            "C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)ccc3cc(C(=O)O)c(=O)n1c23\tCHEMBL4847738\n",
            "C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(F)c3cc(C(=O)O)c(=O)n1c23\tCHEMBL4851838\n",
            "C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(Cl)c3cc(C(=O)O)c(=O)n1c23\tCHEMBL4867992\n",
            "Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12\tCHEMBL4640061\n",
            "Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12\tCHEMBL4633030\n",
            "C[C@H]1COc2c(N3C[C@H]4CCC[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23\tCHEMBL4874636\n",
            "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12\tCHEMBL32\n",
            "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1\tCHEMBL3916243\n",
            "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2\tCHEMBL85\n",
            "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1\tCHEMBL1112\n",
            "COc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1\tCHEMBL3964789\n",
            "CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C2CC2)CC1\tCHEMBL3900512\n",
            "C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1\tCHEMBL3931504\n",
            "N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1\tCHEMBL3962807\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1\tCHEMBL4857685\n",
            "Oc1ccc2ccccc2c1/N=N/c1nccs1\tCHEMBL2094383\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.CS(=O)(=O)O\tCHEMBL4858983\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cl\tCHEMBL4849321\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)c1ccccc1\tCHEMBL4879307\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)c1cc(O)ccc1O\tCHEMBL4857416\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)/C=C\\C(=O)O\tCHEMBL4849849\n",
            "Br.CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1\tCHEMBL4866923\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)O\tCHEMBL4858940\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c([O-])c1.[Na+]\tCHEMBL4846230\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=[N+]([O-])O\tCHEMBL4859906\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)CCC(=O)O\tCHEMBL4849545\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)CCS(=O)(=O)O\tCHEMBL4871821\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)C(=O)O\tCHEMBL4853476\n",
            "CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1\tCHEMBL4869333\n",
            "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1\tCHEMBL327980\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1\tCHEMBL175691\n",
            "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL3929927\n",
            "Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12\tCHEMBL4094163\n",
            "CCS(=O)(=O)c1ccc(C(NC(=O)CC2CC2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1\tCHEMBL4849302\n",
            "CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1\tCHEMBL4865352\n",
            "CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1\tCHEMBL4854122\n",
            "CCNC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(-c2cn(C)nn2)c1\tCHEMBL4856853\n",
            "C[C@H](Oc1ccc(C(=O)NC2CC2)cc1-c1cn(C)nn1)c1ccccn1\tCHEMBL4867703\n",
            "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\tCHEMBL296419\n",
            "COc1ccc(CCNCCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1\tCHEMBL4868855\n",
            "N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1\tCHEMBL4868736\n",
            "N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1\tCHEMBL4870175\n",
            "CS(=O)(=O)c1ccc(Cn2c(NC3CCN(CCc4ccc(C#N)cc4)CC3)nc3ccccc32)cc1\tCHEMBL4847937\n",
            "N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C(F)(F)F)nc3)CC2)cc1\tCHEMBL4870498\n",
            "N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)c(F)c3)CC2)cc1\tCHEMBL4867115\n",
            "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\tCHEMBL6966\n",
            "Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1\tCHEMBL4850236\n",
            "Cc1cc(C)cc(NC(=O)c2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1\tCHEMBL4863880\n",
            "NC1CCN(c2c(NC(=O)c3ccccc3)cncc2-c2cc(Cl)cc(Cl)c2)CC1\tCHEMBL4854239\n",
            "Cc1cc(C)cc(-c2cncc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2N2CCC(N)CC2)c1\tCHEMBL4849848\n",
            "CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21\tCHEMBL4861332\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)ccc43)C[C@@H]21\tCHEMBL4866113\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccccc43)C[C@@H]21\tCHEMBL4878766\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)ccc43)C[C@@H]21\tCHEMBL4870583\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)cc(F)c43)C[C@@H]21\tCHEMBL4852566\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cnccc43)C[C@@H]21\tCHEMBL4878988\n",
            "CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)cnc43)C[C@@H]21\tCHEMBL4879173\n",
            "Fc1cc2ncn([C@H]3C[C@@H]4[C@@H](CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@@H]4C3)c2cc1F\tCHEMBL4873747\n",
            "CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21\tCHEMBL4870418\n",
            "C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21\tCHEMBL4849414\n",
            "O=C(N[C@H](C1CC1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21)c1ccc(Cl)cc1\tCHEMBL4846356\n",
            "CC[C@@H](NC(=O)C12CC(F)(C1)C2)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21\tCHEMBL4859674\n",
            "C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21\tCHEMBL4846783\n",
            "COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C\tCHEMBL4852538\n",
            "NC(=O)c1ccn(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1\tCHEMBL4858551\n",
            "CCCC(N)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl\tCHEMBL5082793\n",
            "NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1\tCHEMBL3667410\n",
            "C=CC(=O)N1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21\tCHEMBL5071369\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC\tCHEMBL74656\n",
            "CNCCNC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc(Cl)c(Cl)c2)n1.Cl\tCHEMBL5070756\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)C3)ccc2c1COC2=O\tCHEMBL5085209\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)C3=O)ccc2c1COC2=O\tCHEMBL3895661\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(C2=CC(=O)OC2)C3)ccc2c1COC2=O\tCHEMBL5091929\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)CC2)C3=O)ccc2c1COC2=O\tCHEMBL5080394\n",
            "CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O\tCHEMBL3913475\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=C(Cl)C(=O)OC2)C3=O)ccc2c1COC2=O\tCHEMBL3962588\n",
            "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O\tCHEMBL3622105\n",
            "CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2\tCHEMBL3318147\n",
            "CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2\tCHEMBL5085021\n",
            "O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6ccccn6)nc54)CC3)nc2N1\tCHEMBL5085925\n",
            "F[C@@H]1CNCC[C@H]1c1cc2nc(Nc3cnn([C@@H]4CC4(F)F)c3Cl)ncc2cc1Cl\tCHEMBL5076674\n",
            "FC1CN(C2CCOC2)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl\tCHEMBL5070497\n",
            "C[C@H]1NC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12\tCHEMBL5081773\n",
            "CNC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@]32C1\tCHEMBL5094869\n",
            "C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O\tCHEMBL5079623\n",
            "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2\tCHEMBL502\n",
            "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC\tCHEMBL74656\n",
            "CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC\tCHEMBL5091943\n",
            "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(CF)CF)c2)n1)OCC\tCHEMBL5081517\n",
            "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(OC(C)C)c2)n1)OCC\tCHEMBL5072442\n",
            "Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1\tCHEMBL5093378\n",
            "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2\tCHEMBL5070887\n",
            "Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1\tCHEMBL5087175\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! wget https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh\n",
        "! chmod +x Miniconda3-py37_4.8.2-Linux-x86_64.sh\n",
        "! bash ./Miniconda3-py37_4.8.2-Linux-x86_64.sh -b -f -p /usr/local\n",
        "! conda install -c rdkit rdkit -y\n",
        "import sys\n",
        "sys.path.append('/usr/local/lib/python3.7/site-packages/')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "3k_J9uG4Wyva",
        "outputId": "c551703f-ffc6-45ea-f129-37b22d0556f3"
      },
      "execution_count": 9,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2023-07-31 14:45:31--  https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh\n",
            "Resolving repo.anaconda.com (repo.anaconda.com)... 104.16.131.3, 104.16.130.3, 2606:4700::6810:8203, ...\n",
            "Connecting to repo.anaconda.com (repo.anaconda.com)|104.16.131.3|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 85055499 (81M) [application/x-sh]\n",
            "Saving to: ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’\n",
            "\n",
            "Miniconda3-py37_4.8 100%[===================>]  81.12M   181MB/s    in 0.4s    \n",
            "\n",
            "2023-07-31 14:45:32 (181 MB/s) - ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’ saved [85055499/85055499]\n",
            "\n",
            "PREFIX=/usr/local\n",
            "Unpacking payload ...\n",
            "Collecting package metadata (current_repodata.json): - \b\b\\ \b\bdone\n",
            "Solving environment: / \b\b- \b\bdone\n",
            "\n",
            "## Package Plan ##\n",
            "\n",
            "  environment location: /usr/local\n",
            "\n",
            "  added / updated specs:\n",
            "    - _libgcc_mutex==0.1=main\n",
            "    - asn1crypto==1.3.0=py37_0\n",
            "    - ca-certificates==2020.1.1=0\n",
            "    - certifi==2019.11.28=py37_0\n",
            "    - cffi==1.14.0=py37h2e261b9_0\n",
            "    - chardet==3.0.4=py37_1003\n",
            "    - conda-package-handling==1.6.0=py37h7b6447c_0\n",
            "    - conda==4.8.2=py37_0\n",
            "    - cryptography==2.8=py37h1ba5d50_0\n",
            "    - idna==2.8=py37_0\n",
            "    - ld_impl_linux-64==2.33.1=h53a641e_7\n",
            "    - libedit==3.1.20181209=hc058e9b_0\n",
            "    - libffi==3.2.1=hd88cf55_4\n",
            "    - libgcc-ng==9.1.0=hdf63c60_0\n",
            "    - libstdcxx-ng==9.1.0=hdf63c60_0\n",
            "    - ncurses==6.2=he6710b0_0\n",
            "    - openssl==1.1.1d=h7b6447c_4\n",
            "    - pip==20.0.2=py37_1\n",
            "    - pycosat==0.6.3=py37h7b6447c_0\n",
            "    - pycparser==2.19=py37_0\n",
            "    - pyopenssl==19.1.0=py37_0\n",
            "    - pysocks==1.7.1=py37_0\n",
            "    - python==3.7.6=h0371630_2\n",
            "    - readline==7.0=h7b6447c_5\n",
            "    - requests==2.22.0=py37_1\n",
            "    - ruamel_yaml==0.15.87=py37h7b6447c_0\n",
            "    - setuptools==45.2.0=py37_0\n",
            "    - six==1.14.0=py37_0\n",
            "    - sqlite==3.31.1=h7b6447c_0\n",
            "    - tk==8.6.8=hbc83047_0\n",
            "    - tqdm==4.42.1=py_0\n",
            "    - urllib3==1.25.8=py37_0\n",
            "    - wheel==0.34.2=py37_0\n",
            "    - xz==5.2.4=h14c3975_4\n",
            "    - yaml==0.1.7=had09818_2\n",
            "    - zlib==1.2.11=h7b6447c_3\n",
            "\n",
            "\n",
            "The following NEW packages will be INSTALLED:\n",
            "\n",
            "  _libgcc_mutex      pkgs/main/linux-64::_libgcc_mutex-0.1-main\n",
            "  asn1crypto         pkgs/main/linux-64::asn1crypto-1.3.0-py37_0\n",
            "  ca-certificates    pkgs/main/linux-64::ca-certificates-2020.1.1-0\n",
            "  certifi            pkgs/main/linux-64::certifi-2019.11.28-py37_0\n",
            "  cffi               pkgs/main/linux-64::cffi-1.14.0-py37h2e261b9_0\n",
            "  chardet            pkgs/main/linux-64::chardet-3.0.4-py37_1003\n",
            "  conda              pkgs/main/linux-64::conda-4.8.2-py37_0\n",
            "  conda-package-han~ pkgs/main/linux-64::conda-package-handling-1.6.0-py37h7b6447c_0\n",
            "  cryptography       pkgs/main/linux-64::cryptography-2.8-py37h1ba5d50_0\n",
            "  idna               pkgs/main/linux-64::idna-2.8-py37_0\n",
            "  ld_impl_linux-64   pkgs/main/linux-64::ld_impl_linux-64-2.33.1-h53a641e_7\n",
            "  libedit            pkgs/main/linux-64::libedit-3.1.20181209-hc058e9b_0\n",
            "  libffi             pkgs/main/linux-64::libffi-3.2.1-hd88cf55_4\n",
            "  libgcc-ng          pkgs/main/linux-64::libgcc-ng-9.1.0-hdf63c60_0\n",
            "  libstdcxx-ng       pkgs/main/linux-64::libstdcxx-ng-9.1.0-hdf63c60_0\n",
            "  ncurses            pkgs/main/linux-64::ncurses-6.2-he6710b0_0\n",
            "  openssl            pkgs/main/linux-64::openssl-1.1.1d-h7b6447c_4\n",
            "  pip                pkgs/main/linux-64::pip-20.0.2-py37_1\n",
            "  pycosat            pkgs/main/linux-64::pycosat-0.6.3-py37h7b6447c_0\n",
            "  pycparser          pkgs/main/linux-64::pycparser-2.19-py37_0\n",
            "  pyopenssl          pkgs/main/linux-64::pyopenssl-19.1.0-py37_0\n",
            "  pysocks            pkgs/main/linux-64::pysocks-1.7.1-py37_0\n",
            "  python             pkgs/main/linux-64::python-3.7.6-h0371630_2\n",
            "  readline           pkgs/main/linux-64::readline-7.0-h7b6447c_5\n",
            "  requests           pkgs/main/linux-64::requests-2.22.0-py37_1\n",
            "  ruamel_yaml        pkgs/main/linux-64::ruamel_yaml-0.15.87-py37h7b6447c_0\n",
            "  setuptools         pkgs/main/linux-64::setuptools-45.2.0-py37_0\n",
            "  six                pkgs/main/linux-64::six-1.14.0-py37_0\n",
            "  sqlite             pkgs/main/linux-64::sqlite-3.31.1-h7b6447c_0\n",
            "  tk                 pkgs/main/linux-64::tk-8.6.8-hbc83047_0\n",
            "  tqdm               pkgs/main/noarch::tqdm-4.42.1-py_0\n",
            "  urllib3            pkgs/main/linux-64::urllib3-1.25.8-py37_0\n",
            "  wheel              pkgs/main/linux-64::wheel-0.34.2-py37_0\n",
            "  xz                 pkgs/main/linux-64::xz-5.2.4-h14c3975_4\n",
            "  yaml               pkgs/main/linux-64::yaml-0.1.7-had09818_2\n",
            "  zlib               pkgs/main/linux-64::zlib-1.2.11-h7b6447c_3\n",
            "\n",
            "\n",
            "Preparing transaction: | \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Executing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n",
            "installation finished.\n",
            "WARNING:\n",
            "    You currently have a PYTHONPATH environment variable set. This may cause\n",
            "    unexpected behavior when running the Python interpreter in Miniconda3.\n",
            "    For best results, please verify that your PYTHONPATH only points to\n",
            "    directories of packages that are compatible with the Python interpreter\n",
            "    in Miniconda3: /usr/local\n",
            "Collecting package metadata (current_repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Solving environment: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bfailed with initial frozen solve. Retrying with flexible solve.\n",
            "Solving environment: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bfailed with repodata from current_repodata.json, will retry with next repodata source.\n",
            "Collecting package metadata (repodata.json): / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n",
            "Solving environment: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n",
            "\n",
            "## Package Plan ##\n",
            "\n",
            "  environment location: /usr/local\n",
            "\n",
            "  added / updated specs:\n",
            "    - rdkit\n",
            "\n",
            "\n",
            "The following packages will be downloaded:\n",
            "\n",
            "    package                    |            build\n",
            "    ---------------------------|-----------------\n",
            "    blas-1.0                   |              mkl           6 KB\n",
            "    bottleneck-1.3.4           |   py37hce1f21e_0         126 KB\n",
            "    bzip2-1.0.8                |       h7b6447c_0          78 KB\n",
            "    ca-certificates-2023.05.30 |       h06a4308_0         120 KB\n",
            "    cairo-1.14.12              |       h8948797_3         906 KB\n",
            "    certifi-2022.12.7          |   py37h06a4308_0         150 KB\n",
            "    conda-23.1.0               |   py37h06a4308_0         937 KB\n",
            "    flit-core-3.6.0            |     pyhd3eb1b0_0          42 KB\n",
            "    fontconfig-2.13.0          |       h9420a91_0         227 KB\n",
            "    freetype-2.11.0            |       h70c0345_0         618 KB\n",
            "    glib-2.63.1                |       h5a9c865_0         2.9 MB\n",
            "    icu-58.2                   |       he6710b0_3        10.5 MB\n",
            "    importlib-metadata-4.11.3  |   py37h06a4308_0          40 KB\n",
            "    importlib_metadata-4.11.3  |       hd3eb1b0_0          12 KB\n",
            "    intel-openmp-2021.4.0      |    h06a4308_3561         4.2 MB\n",
            "    jpeg-9e                    |       h7f8727e_0         240 KB\n",
            "    lcms2-2.12                 |       h3be6417_0         312 KB\n",
            "    libboost-1.67.0            |       h46d08c1_4        13.0 MB\n",
            "    libpng-1.6.37              |       hbc83047_0         278 KB\n",
            "    libtiff-4.1.0              |       h2733197_0         447 KB\n",
            "    libuuid-1.0.3              |       h7f8727e_2          17 KB\n",
            "    libxcb-1.15                |       h7f8727e_0         505 KB\n",
            "    libxml2-2.9.9              |       hea5a465_1         1.6 MB\n",
            "    mkl-2021.4.0               |     h06a4308_640       142.6 MB\n",
            "    mkl-service-2.4.0          |   py37h7f8727e_0          56 KB\n",
            "    mkl_fft-1.3.1              |   py37hd3c417c_0         172 KB\n",
            "    mkl_random-1.2.2           |   py37h51133e4_0         287 KB\n",
            "    numexpr-2.8.1              |   py37h6abb31d_0         123 KB\n",
            "    numpy-1.21.5               |   py37he7a7128_2          10 KB\n",
            "    numpy-base-1.21.5          |   py37hf524024_2         4.8 MB\n",
            "    olefile-0.46               |           py37_0          50 KB\n",
            "    openjpeg-2.4.0             |       h3ad879b_0         331 KB\n",
            "    openssl-1.1.1u             |       h7f8727e_0         3.7 MB\n",
            "    packaging-22.0             |   py37h06a4308_0          68 KB\n",
            "    pandas-1.3.5               |   py37h8c16a72_0         9.3 MB\n",
            "    pcre-8.45                  |       h295c915_0         207 KB\n",
            "    pillow-8.3.1               |   py37h2c7a002_0         635 KB\n",
            "    pixman-0.40.0              |       h7f8727e_1         373 KB\n",
            "    pluggy-1.0.0               |   py37h06a4308_1          29 KB\n",
            "    py-boost-1.67.0            |   py37h04863e7_4         278 KB\n",
            "    python-dateutil-2.8.2      |     pyhd3eb1b0_0         233 KB\n",
            "    pytz-2022.7                |   py37h06a4308_0         207 KB\n",
            "    rdkit-2020.03.3.0          |   py37hc20afe1_1        24.8 MB  rdkit\n",
            "    ruamel.yaml-0.16.12        |   py37h7b6447c_1         173 KB\n",
            "    ruamel.yaml.clib-0.2.6     |   py37h7f8727e_0         133 KB\n",
            "    toolz-0.12.0               |   py37h06a4308_0         104 KB\n",
            "    typing_extensions-4.4.0    |   py37h06a4308_0          45 KB\n",
            "    zipp-3.11.0                |   py37h06a4308_0          19 KB\n",
            "    zstd-1.3.7                 |       h0b5b093_0         401 KB\n",
            "    ------------------------------------------------------------\n",
            "                                           Total:       226.0 MB\n",
            "\n",
            "The following NEW packages will be INSTALLED:\n",
            "\n",
            "  blas               pkgs/main/linux-64::blas-1.0-mkl\n",
            "  bottleneck         pkgs/main/linux-64::bottleneck-1.3.4-py37hce1f21e_0\n",
            "  bzip2              pkgs/main/linux-64::bzip2-1.0.8-h7b6447c_0\n",
            "  cairo              pkgs/main/linux-64::cairo-1.14.12-h8948797_3\n",
            "  flit-core          pkgs/main/noarch::flit-core-3.6.0-pyhd3eb1b0_0\n",
            "  fontconfig         pkgs/main/linux-64::fontconfig-2.13.0-h9420a91_0\n",
            "  freetype           pkgs/main/linux-64::freetype-2.11.0-h70c0345_0\n",
            "  glib               pkgs/main/linux-64::glib-2.63.1-h5a9c865_0\n",
            "  icu                pkgs/main/linux-64::icu-58.2-he6710b0_3\n",
            "  importlib-metadata pkgs/main/linux-64::importlib-metadata-4.11.3-py37h06a4308_0\n",
            "  importlib_metadata pkgs/main/noarch::importlib_metadata-4.11.3-hd3eb1b0_0\n",
            "  intel-openmp       pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561\n",
            "  jpeg               pkgs/main/linux-64::jpeg-9e-h7f8727e_0\n",
            "  lcms2              pkgs/main/linux-64::lcms2-2.12-h3be6417_0\n",
            "  libboost           pkgs/main/linux-64::libboost-1.67.0-h46d08c1_4\n",
            "  libpng             pkgs/main/linux-64::libpng-1.6.37-hbc83047_0\n",
            "  libtiff            pkgs/main/linux-64::libtiff-4.1.0-h2733197_0\n",
            "  libuuid            pkgs/main/linux-64::libuuid-1.0.3-h7f8727e_2\n",
            "  libxcb             pkgs/main/linux-64::libxcb-1.15-h7f8727e_0\n",
            "  libxml2            pkgs/main/linux-64::libxml2-2.9.9-hea5a465_1\n",
            "  mkl                pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640\n",
            "  mkl-service        pkgs/main/linux-64::mkl-service-2.4.0-py37h7f8727e_0\n",
            "  mkl_fft            pkgs/main/linux-64::mkl_fft-1.3.1-py37hd3c417c_0\n",
            "  mkl_random         pkgs/main/linux-64::mkl_random-1.2.2-py37h51133e4_0\n",
            "  numexpr            pkgs/main/linux-64::numexpr-2.8.1-py37h6abb31d_0\n",
            "  numpy              pkgs/main/linux-64::numpy-1.21.5-py37he7a7128_2\n",
            "  numpy-base         pkgs/main/linux-64::numpy-base-1.21.5-py37hf524024_2\n",
            "  olefile            pkgs/main/linux-64::olefile-0.46-py37_0\n",
            "  openjpeg           pkgs/main/linux-64::openjpeg-2.4.0-h3ad879b_0\n",
            "  packaging          pkgs/main/linux-64::packaging-22.0-py37h06a4308_0\n",
            "  pandas             pkgs/main/linux-64::pandas-1.3.5-py37h8c16a72_0\n",
            "  pcre               pkgs/main/linux-64::pcre-8.45-h295c915_0\n",
            "  pillow             pkgs/main/linux-64::pillow-8.3.1-py37h2c7a002_0\n",
            "  pixman             pkgs/main/linux-64::pixman-0.40.0-h7f8727e_1\n",
            "  pluggy             pkgs/main/linux-64::pluggy-1.0.0-py37h06a4308_1\n",
            "  py-boost           pkgs/main/linux-64::py-boost-1.67.0-py37h04863e7_4\n",
            "  python-dateutil    pkgs/main/noarch::python-dateutil-2.8.2-pyhd3eb1b0_0\n",
            "  pytz               pkgs/main/linux-64::pytz-2022.7-py37h06a4308_0\n",
            "  rdkit              rdkit/linux-64::rdkit-2020.03.3.0-py37hc20afe1_1\n",
            "  ruamel.yaml        pkgs/main/linux-64::ruamel.yaml-0.16.12-py37h7b6447c_1\n",
            "  ruamel.yaml.clib   pkgs/main/linux-64::ruamel.yaml.clib-0.2.6-py37h7f8727e_0\n",
            "  toolz              pkgs/main/linux-64::toolz-0.12.0-py37h06a4308_0\n",
            "  typing_extensions  pkgs/main/linux-64::typing_extensions-4.4.0-py37h06a4308_0\n",
            "  zipp               pkgs/main/linux-64::zipp-3.11.0-py37h06a4308_0\n",
            "  zstd               pkgs/main/linux-64::zstd-1.3.7-h0b5b093_0\n",
            "\n",
            "The following packages will be UPDATED:\n",
            "\n",
            "  ca-certificates                                2020.1.1-0 --> 2023.05.30-h06a4308_0\n",
            "  certifi                                 2019.11.28-py37_0 --> 2022.12.7-py37h06a4308_0\n",
            "  conda                                        4.8.2-py37_0 --> 23.1.0-py37h06a4308_0\n",
            "  openssl                                 1.1.1d-h7b6447c_4 --> 1.1.1u-h7f8727e_0\n",
            "\n",
            "\n",
            "\n",
            "Downloading and Extracting Packages\n",
            "importlib_metadata-4 | 12 KB     | : 100% 1.0/1 [00:00<00:00,  5.10it/s]\n",
            "pandas-1.3.5         | 9.3 MB    | : 100% 1.0/1 [00:00<00:00,  1.75it/s]               \n",
            "numexpr-2.8.1        | 123 KB    | : 100% 1.0/1 [00:00<00:00,  5.31it/s]\n",
            "conda-23.1.0         | 937 KB    | : 100% 1.0/1 [00:00<00:00,  4.47it/s]\n",
            "lcms2-2.12           | 312 KB    | : 100% 1.0/1 [00:00<00:00,  5.79it/s]\n",
            "importlib-metadata-4 | 40 KB     | : 100% 1.0/1 [00:00<00:00,  5.72it/s]\n",
            "pixman-0.40.0        | 373 KB    | : 100% 1.0/1 [00:00<00:00,  5.78it/s]\n",
            "zipp-3.11.0          | 19 KB     | : 100% 1.0/1 [00:00<00:00,  5.80it/s]\n",
            "jpeg-9e              | 240 KB    | : 100% 1.0/1 [00:00<00:00,  4.88it/s]\n",
            "mkl_random-1.2.2     | 287 KB    | : 100% 1.0/1 [00:00<00:00,  6.10it/s]\n",
            "flit-core-3.6.0      | 42 KB     | : 100% 1.0/1 [00:00<00:00,  6.21it/s]\n",
            "certifi-2022.12.7    | 150 KB    | : 100% 1.0/1 [00:00<00:00,  5.49it/s]\n",
            "openssl-1.1.1u       | 3.7 MB    | : 100% 1.0/1 [00:00<00:00,  3.79it/s]\n",
            "ruamel.yaml-0.16.12  | 173 KB    | : 100% 1.0/1 [00:00<00:00,  5.49it/s]\n",
            "intel-openmp-2021.4. | 4.2 MB    | : 100% 1.0/1 [00:00<00:00,  2.27it/s]\n",
            "openjpeg-2.4.0       | 331 KB    | : 100% 1.0/1 [00:00<00:00,  4.62it/s]\n",
            "rdkit-2020.03.3.0    | 24.8 MB   | : 100% 1.0/1 [00:06<00:00,  6.15s/it]\n",
            "libboost-1.67.0      | 13.0 MB   | : 100% 1.0/1 [00:03<00:00,  2.84s/it]               \n",
            "pluggy-1.0.0         | 29 KB     | : 100% 1.0/1 [00:00<00:00,  6.10it/s]\n",
            "mkl_fft-1.3.1        | 172 KB    | : 100% 1.0/1 [00:00<00:00,  5.42it/s]\n",
            "fontconfig-2.13.0    | 227 KB    | : 100% 1.0/1 [00:00<00:00,  5.31it/s]\n",
            "pillow-8.3.1         | 635 KB    | : 100% 1.0/1 [00:00<00:00,  3.42it/s]               \n",
            "py-boost-1.67.0      | 278 KB    | : 100% 1.0/1 [00:00<00:00,  4.23it/s]\n",
            "zstd-1.3.7           | 401 KB    | : 100% 1.0/1 [00:00<00:00,  4.86it/s]\n",
            "packaging-22.0       | 68 KB     | : 100% 1.0/1 [00:00<00:00,  5.44it/s]\n",
            "bottleneck-1.3.4     | 126 KB    | : 100% 1.0/1 [00:00<00:00,  4.97it/s]\n",
            "libpng-1.6.37        | 278 KB    | : 100% 1.0/1 [00:00<00:00,  5.16it/s]\n",
            "python-dateutil-2.8. | 233 KB    | : 100% 1.0/1 [00:00<00:00,  5.53it/s]\n",
            "pcre-8.45            | 207 KB    | : 100% 1.0/1 [00:00<00:00,  5.32it/s]\n",
            "toolz-0.12.0         | 104 KB    | : 100% 1.0/1 [00:00<00:00,  5.29it/s]\n",
            "mkl-2021.4.0         | 142.6 MB  | : 100% 1.0/1 [00:17<00:00, 17.48s/it]               \n",
            "bzip2-1.0.8          | 78 KB     | : 100% 1.0/1 [00:00<00:00,  4.66it/s]\n",
            "freetype-2.11.0      | 618 KB    | : 100% 1.0/1 [00:00<00:00,  3.59it/s]\n",
            "ca-certificates-2023 | 120 KB    | : 100% 1.0/1 [00:00<00:00,  5.25it/s]\n",
            "blas-1.0             | 6 KB      | : 100% 1.0/1 [00:00<00:00,  5.47it/s]\n",
            "ruamel.yaml.clib-0.2 | 133 KB    | : 100% 1.0/1 [00:00<00:00,  5.50it/s]\n",
            "pytz-2022.7          | 207 KB    | : 100% 1.0/1 [00:00<00:00,  3.85it/s]\n",
            "libxcb-1.15          | 505 KB    | : 100% 1.0/1 [00:00<00:00,  4.42it/s]\n",
            "cairo-1.14.12        | 906 KB    | : 100% 1.0/1 [00:00<00:00,  4.02it/s]\n",
            "numpy-base-1.21.5    | 4.8 MB    | : 100% 1.0/1 [00:00<00:00,  1.53it/s]              \n",
            "glib-2.63.1          | 2.9 MB    | : 100% 1.0/1 [00:00<00:00,  2.35it/s]\n",
            "olefile-0.46         | 50 KB     | : 100% 1.0/1 [00:00<00:00,  5.32it/s]\n",
            "mkl-service-2.4.0    | 56 KB     | : 100% 1.0/1 [00:00<00:00,  5.39it/s]\n",
            "numpy-1.21.5         | 10 KB     | : 100% 1.0/1 [00:00<00:00,  5.62it/s]\n",
            "icu-58.2             | 10.5 MB   | : 100% 1.0/1 [00:01<00:00,  1.38s/it]               \n",
            "libtiff-4.1.0        | 447 KB    | : 100% 1.0/1 [00:00<00:00,  4.83it/s]\n",
            "libxml2-2.9.9        | 1.6 MB    | : 100% 1.0/1 [00:00<00:00,  2.68it/s]\n",
            "typing_extensions-4. | 45 KB     | : 100% 1.0/1 [00:00<00:00,  5.59it/s]\n",
            "libuuid-1.0.3        | 17 KB     | : 100% 1.0/1 [00:00<00:00,  5.26it/s]\n",
            "Preparing transaction: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n",
            "Verifying transaction: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Executing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n",
        "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "hoFhOO8oW27G",
        "outputId": "3bbf0429-e9af-4a77-f114-ddb2ea628d73"
      },
      "execution_count": 10,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2023-07-31 14:47:37--  https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n",
            "Resolving github.com (github.com)... 140.82.114.3\n",
            "Connecting to github.com (github.com)|140.82.114.3|:443... connected.\n",
            "HTTP request sent, awaiting response... 302 Found\n",
            "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip [following]\n",
            "--2023-07-31 14:47:37--  https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip\n",
            "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.108.133, 185.199.109.133, 185.199.110.133, ...\n",
            "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.108.133|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 25768637 (25M) [application/zip]\n",
            "Saving to: ‘padel.zip’\n",
            "\n",
            "padel.zip           100%[===================>]  24.57M  --.-KB/s    in 0.1s    \n",
            "\n",
            "2023-07-31 14:47:38 (241 MB/s) - ‘padel.zip’ saved [25768637/25768637]\n",
            "\n",
            "--2023-07-31 14:47:38--  https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh\n",
            "Resolving github.com (github.com)... 192.30.255.112\n",
            "Connecting to github.com (github.com)|192.30.255.112|:443... connected.\n",
            "HTTP request sent, awaiting response... 302 Found\n",
            "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh [following]\n",
            "--2023-07-31 14:47:39--  https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh\n",
            "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.109.133, 185.199.110.133, 185.199.108.133, ...\n",
            "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.109.133|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 231 [text/plain]\n",
            "Saving to: ‘padel.sh’\n",
            "\n",
            "padel.sh            100%[===================>]     231  --.-KB/s    in 0s      \n",
            "\n",
            "2023-07-31 14:47:39 (5.80 MB/s) - ‘padel.sh’ saved [231/231]\n",
            "\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! unzip padel.zip"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "4USwcsiwW7VX",
        "outputId": "55e98d53-8be1-4779-d3ff-08c556c99ede"
      },
      "execution_count": 11,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  padel.zip\n",
            "   creating: PaDEL-Descriptor/\n",
            "  inflating: __MACOSX/._PaDEL-Descriptor  \n",
            "  inflating: PaDEL-Descriptor/MACCSFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._MACCSFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/AtomPairs2DFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._AtomPairs2DFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/EStateFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._EStateFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/Fingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._Fingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/.DS_Store  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._.DS_Store  \n",
            "   creating: PaDEL-Descriptor/license/\n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._license  \n",
            "  inflating: PaDEL-Descriptor/KlekotaRothFingerprintCount.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprintCount.xml  \n",
            "  inflating: PaDEL-Descriptor/config  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._config  \n",
            "  inflating: PaDEL-Descriptor/PubchemFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._PubchemFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/ExtendedFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._ExtendedFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/KlekotaRothFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/GraphOnlyFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._GraphOnlyFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/SubstructureFingerprinter.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._SubstructureFingerprinter.xml  \n",
            "  inflating: PaDEL-Descriptor/Descriptors.xls  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._Descriptors.xls  \n",
            "   creating: PaDEL-Descriptor/lib/\n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._lib  \n",
            "  inflating: PaDEL-Descriptor/PaDEL-Descriptor.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._PaDEL-Descriptor.jar  \n",
            "  inflating: PaDEL-Descriptor/SubstructureFingerprintCount.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._SubstructureFingerprintCount.xml  \n",
            "  inflating: PaDEL-Descriptor/AtomPairs2DFingerprintCount.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._AtomPairs2DFingerprintCount.xml  \n",
            "  inflating: PaDEL-Descriptor/descriptors.xml  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/._descriptors.xml  \n",
            "  inflating: PaDEL-Descriptor/license/lgpl-2.1.txt  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/license/._lgpl-2.1.txt  \n",
            "  inflating: PaDEL-Descriptor/license/LICENSE.txt  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/license/._LICENSE.txt  \n",
            "  inflating: PaDEL-Descriptor/license/README - CDK  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/license/._README - CDK  \n",
            "  inflating: PaDEL-Descriptor/license/lgpl.license  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/license/._lgpl.license  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(6).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(6).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/xom-1.1(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._xom-1.1(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/swing-worker-1.1.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._swing-worker-1.1.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(5).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(5).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/appframework-1.0.3.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._appframework-1.0.3.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(7).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(7).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/vecmath1.2-1.14.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._vecmath1.2-1.14.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(6).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(6).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(6).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(6).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-base-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-base-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(8).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(8).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/xom-1.1.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._xom-1.1.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(5).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(5).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(7).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(7).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(6).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(6).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/l2fprod-common-all(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._l2fprod-common-all(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/l2fprod-common-all.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._l2fprod-common-all.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(5).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(5).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(7).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(7).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/cdk-1.4.15.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._cdk-1.4.15.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(5).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(5).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(8).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(8).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(6).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(6).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(2).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(2).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/jama(3).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(3).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(1).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(1).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/guava-17.0.jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._guava-17.0.jar  \n",
            "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(4).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(4).jar  \n",
            "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(5).jar  \n",
            "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(5).jar  \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! cat padel.sh"
      ],
      "metadata": {
        "id": "G0eJ1nn8bw9e",
        "outputId": "127d4c2a-fdf9-4dab-9949-986293a1ab2c",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 12,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "java -Xms1G -Xmx1G -Djava.awt.headless=true -jar ./PaDEL-Descriptor/PaDEL-Descriptor.jar -removesalt -standardizenitro -fingerprints -descriptortypes ./PaDEL-Descriptor/ExtendedFingerprinter.xml -dir ./ -file descriptors_output.csv\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! bash padel.sh"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "qP51OAiCXDv-",
        "outputId": "77f526ac-7b5d-4005-acbe-7cfece858175"
      },
      "execution_count": 13,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Processing CHEMBL1108 in molecule.smi (2/2968). \n",
            "Processing CHEMBL12713 in molecule.smi (1/2968). \n",
            "Processing CHEMBL6966 in molecule.smi (3/2968). Average speed: 6.57 s/mol.\n",
            "Processing CHEMBL1107 in molecule.smi (4/2968). Average speed: 3.33 s/mol.\n",
            "Processing CHEMBL998 in molecule.smi (5/2968). Average speed: 2.25 s/mol.\n",
            "Processing CHEMBL12713 in molecule.smi (6/2968). Average speed: 1.70 s/mol.\n",
            "Processing CHEMBL370805 in molecule.smi (7/2968). Average speed: 1.37 s/mol.\n",
            "Processing CHEMBL708 in molecule.smi (8/2968). Average speed: 1.15 s/mol.\n",
            "Processing CHEMBL472 in molecule.smi (9/2968). Average speed: 1.15 s/mol.\n",
            "Processing CHEMBL192 in molecule.smi (10/2968). Average speed: 0.88 s/mol.\n",
            "Processing CHEMBL32 in molecule.smi (11/2968). Average speed: 0.88 s/mol.\n",
            "Processing CHEMBL1008 in molecule.smi (13/2968). Average speed: 0.71 s/mol.\n",
            "Processing CHEMBL31 in molecule.smi (12/2968). Average speed: 0.71 s/mol.\n",
            "Processing CHEMBL473 in molecule.smi (14/2968). Average speed: 0.60 s/mol.\n",
            "Processing CHEMBL296419 in molecule.smi (16/2968). Average speed: 0.52 s/mol.\n",
            "Processing CHEMBL583 in molecule.smi (15/2968). Average speed: 0.56 s/mol.\n",
            "Processing CHEMBL61301 in molecule.smi (18/2968). Average speed: 0.46 s/mol.\n",
            "Processing CHEMBL54 in molecule.smi (17/2968). Average speed: 0.49 s/mol.\n",
            "Processing CHEMBL17157 in molecule.smi (19/2968). Average speed: 0.46 s/mol.\n",
            "Processing CHEMBL1423 in molecule.smi (20/2968). Average speed: 0.44 s/mol.\n",
            "Processing CHEMBL42 in molecule.smi (21/2968). Average speed: 0.40 s/mol.\n",
            "Processing CHEMBL1729 in molecule.smi (22/2968). Average speed: 0.38 s/mol.\n",
            "Processing CHEMBL850 in molecule.smi (24/2968). Average speed: 0.37 s/mol.\n",
            "Processing CHEMBL327980 in molecule.smi (23/2968). Average speed: 0.37 s/mol.\n",
            "Processing CHEMBL219916 in molecule.smi (25/2968). Average speed: 0.34 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (26/2968). Average speed: 0.32 s/mol.\n",
            "Processing CHEMBL94454 in molecule.smi (27/2968). Average speed: 0.33 s/mol.\n",
            "Processing CHEMBL123558 in molecule.smi (28/2968). Average speed: 0.32 s/mol.\n",
            "Processing CHEMBL479 in molecule.smi (29/2968). Average speed: 0.30 s/mol.\n",
            "Processing CHEMBL128007 in molecule.smi (30/2968). Average speed: 0.28 s/mol.\n",
            "Processing CHEMBL443476 in molecule.smi (31/2968). Average speed: 0.28 s/mol.\n",
            "Processing CHEMBL53661 in molecule.smi (32/2968). Average speed: 0.27 s/mol.\n",
            "Processing CHEMBL12186 in molecule.smi (33/2968). Average speed: 0.26 s/mol.\n",
            "Processing CHEMBL556312 in molecule.smi (34/2968). Average speed: 0.25 s/mol.\n",
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            "Processing CHEMBL219916 in molecule.smi (111/2968). Average speed: 0.13 s/mol.\n",
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            "Processing CHEMBL61301 in molecule.smi (118/2968). Average speed: 0.13 s/mol.\n",
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            "Processing CHEMBL532 in molecule.smi (128/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL1264 in molecule.smi (129/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL1365 in molecule.smi (130/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL1741 in molecule.smi (131/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL16 in molecule.smi (133/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL40 in molecule.smi (134/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL129583 in molecule.smi (137/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL182977 in molecule.smi (138/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL9484 in molecule.smi (145/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL362103 in molecule.smi (146/2968). Average speed: 0.12 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (147/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL123558 in molecule.smi (149/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL631 in molecule.smi (152/2968). Average speed: 0.12 s/mol.\n",
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            "Processing CHEMBL184461 in molecule.smi (158/2968). Average speed: 0.11 s/mol.\n",
            "Processing CHEMBL435882 in molecule.smi (160/2968). Average speed: 0.11 s/mol.\n",
            "Processing CHEMBL364102 in molecule.smi (161/2968). Average speed: 0.11 s/mol.\n",
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            "Processing CHEMBL390429 in molecule.smi (277/2968). Average speed: 0.09 s/mol.\n",
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            "Processing CHEMBL1200396 in molecule.smi (1217/2968). Average speed: 0.06 s/mol.\n",
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            "Processing CHEMBL1200749 in molecule.smi (1221/2968). Average speed: 0.06 s/mol.\n",
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            "Processing CHEMBL2324254 in molecule.smi (1640/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL2387260 in molecule.smi (1672/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (1673/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL42 in molecule.smi (1674/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2386558 in molecule.smi (1675/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL296419 in molecule.smi (1677/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2391800 in molecule.smi (1678/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL2391994 in molecule.smi (1681/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL31 in molecule.smi (1682/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL4 in molecule.smi (1683/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL8 in molecule.smi (1684/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL32 in molecule.smi (1685/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL583 in molecule.smi (1687/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL850 in molecule.smi (1688/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL33 in molecule.smi (1689/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL850 in molecule.smi (1690/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL33 in molecule.smi (1691/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL850 in molecule.smi (1692/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL33 in molecule.smi (1693/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL2403108 in molecule.smi (1695/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2403831 in molecule.smi (1696/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2403866 in molecule.smi (1697/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL2403108 in molecule.smi (1700/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2409676 in molecule.smi (1701/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2409707 in molecule.smi (1702/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2407175 in molecule.smi (1703/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL3421646 in molecule.smi (1935/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422952 in molecule.smi (1936/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422953 in molecule.smi (1937/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422954 in molecule.smi (1938/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422957 in molecule.smi (1939/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422958 in molecule.smi (1940/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422959 in molecule.smi (1941/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422960 in molecule.smi (1942/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422961 in molecule.smi (1943/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422962 in molecule.smi (1944/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422963 in molecule.smi (1945/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422964 in molecule.smi (1946/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422965 in molecule.smi (1947/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422966 in molecule.smi (1948/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422967 in molecule.smi (1949/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422968 in molecule.smi (1950/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422969 in molecule.smi (1951/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422970 in molecule.smi (1952/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422971 in molecule.smi (1953/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422972 in molecule.smi (1954/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422973 in molecule.smi (1955/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422974 in molecule.smi (1956/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422975 in molecule.smi (1957/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422977 in molecule.smi (1959/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422976 in molecule.smi (1958/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422979 in molecule.smi (1961/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422978 in molecule.smi (1960/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422980 in molecule.smi (1962/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422983 in molecule.smi (1965/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422981 in molecule.smi (1963/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422983 in molecule.smi (1966/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422982 in molecule.smi (1964/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3422757 in molecule.smi (1968/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3305005 in molecule.smi (1967/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3305167 in molecule.smi (1970/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3305167 in molecule.smi (1969/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425934 in molecule.smi (1971/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425936 in molecule.smi (1973/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425935 in molecule.smi (1972/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425937 in molecule.smi (1974/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425939 in molecule.smi (1976/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425938 in molecule.smi (1975/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425941 in molecule.smi (1978/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425940 in molecule.smi (1977/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425943 in molecule.smi (1980/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425942 in molecule.smi (1979/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425799 in molecule.smi (1982/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3400817 in molecule.smi (1981/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425800 in molecule.smi (1983/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425810 in molecule.smi (1985/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425805 in molecule.smi (1984/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425826 in molecule.smi (1987/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425825 in molecule.smi (1986/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425932 in molecule.smi (1989/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3425929 in molecule.smi (1988/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL633 in molecule.smi (1991/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1008 in molecule.smi (1992/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3317856 in molecule.smi (1990/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1729 in molecule.smi (1993/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL54 in molecule.smi (1995/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL473 in molecule.smi (1994/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL16 in molecule.smi (1997/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1423 in molecule.smi (1998/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL193 in molecule.smi (1996/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL631 in molecule.smi (2000/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (2002/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL24072 in molecule.smi (1999/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1294 in molecule.smi (2001/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL17157 in molecule.smi (2004/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL12713 in molecule.smi (2003/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL6966 in molecule.smi (2006/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL479 in molecule.smi (2005/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1111 in molecule.smi (2008/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL270190 in molecule.smi (2007/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1323 in molecule.smi (2009/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1421 in molecule.smi (2010/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1118 in molecule.smi (2011/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL491571 in molecule.smi (2013/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL473 in molecule.smi (2012/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL308954 in molecule.smi (2014/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL741 in molecule.smi (2016/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL554 in molecule.smi (2017/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1908360 in molecule.smi (2015/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1201187 in molecule.smi (2018/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL584 in molecule.smi (2020/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL32 in molecule.smi (2019/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL254316 in molecule.smi (2022/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL255863 in molecule.smi (2021/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL192 in molecule.smi (2023/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL779 in molecule.smi (2025/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1422 in molecule.smi (2024/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL374731 in molecule.smi (2026/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1520 in molecule.smi (2028/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1382 in molecule.smi (2027/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1421 in molecule.smi (2030/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1323 in molecule.smi (2029/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL473 in molecule.smi (2031/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL461101 in molecule.smi (2032/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1908360 in molecule.smi (2033/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL741 in molecule.smi (2034/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL554 in molecule.smi (2035/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1201187 in molecule.smi (2036/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL254316 in molecule.smi (2038/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL584 in molecule.smi (2037/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL192 in molecule.smi (2039/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL779 in molecule.smi (2041/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1422 in molecule.smi (2040/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1520 in molecule.smi (2043/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1382 in molecule.smi (2042/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL709 in molecule.smi (2044/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL270190 in molecule.smi (2045/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1346 in molecule.smi (2047/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1111 in molecule.smi (2046/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1323 in molecule.smi (2048/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL550348 in molecule.smi (2049/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL473 in molecule.smi (2051/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1118 in molecule.smi (2050/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL461101 in molecule.smi (2053/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL491571 in molecule.smi (2052/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL308954 in molecule.smi (2054/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1908360 in molecule.smi (2055/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL58323 in molecule.smi (2056/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL741 in molecule.smi (2057/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1201187 in molecule.smi (2058/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL32 in molecule.smi (2059/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL434394 in molecule.smi (2060/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL255863 in molecule.smi (2061/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL254316 in molecule.smi (2062/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL192 in molecule.smi (2063/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1422 in molecule.smi (2064/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1734 in molecule.smi (2065/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL535 in molecule.smi (2066/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL779 in molecule.smi (2067/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL374731 in molecule.smi (2068/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1382 in molecule.smi (2069/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1520 in molecule.smi (2070/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3577935 in molecule.smi (2071/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3577937 in molecule.smi (2072/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1729 in molecule.smi (2073/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582294 in molecule.smi (2074/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3323086 in molecule.smi (2075/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582312 in molecule.smi (2076/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582313 in molecule.smi (2077/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582314 in molecule.smi (2078/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582316 in molecule.smi (2080/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582315 in molecule.smi (2079/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582330 in molecule.smi (2081/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582336 in molecule.smi (2083/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3580681 in molecule.smi (2082/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582343 in molecule.smi (2085/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582337 in molecule.smi (2084/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3582344 in molecule.smi (2086/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3586404 in molecule.smi (2087/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3093972 in molecule.smi (2089/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1627306 in molecule.smi (2088/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2325212 in molecule.smi (2090/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3596511 in molecule.smi (2091/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3596515 in molecule.smi (2093/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3596503 in molecule.smi (2092/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL1729 in molecule.smi (2095/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3596589 in molecule.smi (2094/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604691 in molecule.smi (2096/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604693 in molecule.smi (2098/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604692 in molecule.smi (2097/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604798 in molecule.smi (2100/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604797 in molecule.smi (2099/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604802 in molecule.smi (2102/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604799 in molecule.smi (2101/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604735 in molecule.smi (2104/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3305005 in molecule.smi (2103/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604734 in molecule.smi (2105/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604701 in molecule.smi (2106/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605140 in molecule.smi (2107/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605147 in molecule.smi (2109/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605145 in molecule.smi (2108/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605139 in molecule.smi (2111/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605123 in molecule.smi (2110/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605119 in molecule.smi (2113/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605023 in molecule.smi (2112/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605002 in molecule.smi (2115/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3604999 in molecule.smi (2114/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605005 in molecule.smi (2117/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605004 in molecule.smi (2116/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608684 in molecule.smi (2119/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3605012 in molecule.smi (2118/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608687 in molecule.smi (2120/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608688 in molecule.smi (2121/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608741 in molecule.smi (2123/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608740 in molecule.smi (2122/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608744 in molecule.smi (2124/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608750 in molecule.smi (2125/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3609635 in molecule.smi (2127/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3608757 in molecule.smi (2126/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2146871 in molecule.smi (2129/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3609639 in molecule.smi (2128/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2146757 in molecule.smi (2130/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3612810 in molecule.smi (2132/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3612795 in molecule.smi (2131/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3617454 in molecule.smi (2134/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3617353 in molecule.smi (2133/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3234071 in molecule.smi (2136/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3628128 in molecule.smi (2135/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3355639 in molecule.smi (2137/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3634812 in molecule.smi (2139/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3628223 in molecule.smi (2138/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3634824 in molecule.smi (2140/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL2105762 in molecule.smi (2141/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3735376 in molecule.smi (2143/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL271220 in molecule.smi (2142/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (2145/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL42 in molecule.smi (2144/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3741589 in molecule.smi (2147/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3741159 in molecule.smi (2146/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3747244 in molecule.smi (2148/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3746280 in molecule.smi (2149/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3747455 in molecule.smi (2151/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3747356 in molecule.smi (2150/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3753988 in molecule.smi (2152/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3758288 in molecule.smi (2154/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3753718 in molecule.smi (2153/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3342693 in molecule.smi (2156/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3759768 in molecule.smi (2155/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3764017 in molecule.smi (2158/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL111201 in molecule.smi (2157/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL461101 in molecule.smi (2159/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3774769 in molecule.smi (2160/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775243 in molecule.smi (2161/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775243 in molecule.smi (2162/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775737 in molecule.smi (2163/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3774462 in molecule.smi (2164/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3774463 in molecule.smi (2165/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3774431 in molecule.smi (2166/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3774515 in molecule.smi (2167/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775408 in molecule.smi (2168/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775554 in molecule.smi (2169/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775604 in molecule.smi (2170/2968). Average speed: 0.05 s/mol.\n",
            "Processing CHEMBL3775036 in molecule.smi (2171/2968). Average speed: 0.05 s/mol.\n",
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            "Processing CHEMBL4857241 in molecule.smi (2870/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4869164 in molecule.smi (2871/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4855895 in molecule.smi (2873/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4865462 in molecule.smi (2872/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849541 in molecule.smi (2874/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4855694 in molecule.smi (2875/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4847738 in molecule.smi (2876/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4867992 in molecule.smi (2878/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4851838 in molecule.smi (2877/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4633030 in molecule.smi (2880/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4640061 in molecule.smi (2879/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL32 in molecule.smi (2882/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4874636 in molecule.smi (2881/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3916243 in molecule.smi (2883/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL85 in molecule.smi (2884/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL1112 in molecule.smi (2885/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3964789 in molecule.smi (2886/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3900512 in molecule.smi (2887/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3931504 in molecule.smi (2888/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3962807 in molecule.smi (2889/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4857685 in molecule.smi (2890/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL2094383 in molecule.smi (2891/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4858983 in molecule.smi (2892/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849321 in molecule.smi (2893/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4879307 in molecule.smi (2894/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4857416 in molecule.smi (2895/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849849 in molecule.smi (2896/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4866923 in molecule.smi (2897/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4858940 in molecule.smi (2898/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4846230 in molecule.smi (2899/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849545 in molecule.smi (2901/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4859906 in molecule.smi (2900/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4871821 in molecule.smi (2902/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4853476 in molecule.smi (2903/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4869333 in molecule.smi (2904/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL327980 in molecule.smi (2905/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL175691 in molecule.smi (2906/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3929927 in molecule.smi (2907/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849302 in molecule.smi (2909/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4094163 in molecule.smi (2908/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4865352 in molecule.smi (2910/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4854122 in molecule.smi (2911/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4856853 in molecule.smi (2912/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4867703 in molecule.smi (2913/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL296419 in molecule.smi (2914/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4868855 in molecule.smi (2915/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4868736 in molecule.smi (2916/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4870175 in molecule.smi (2917/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4847937 in molecule.smi (2918/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4870498 in molecule.smi (2919/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4867115 in molecule.smi (2920/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL6966 in molecule.smi (2921/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4850236 in molecule.smi (2922/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4863880 in molecule.smi (2923/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4854239 in molecule.smi (2924/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849848 in molecule.smi (2925/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4861332 in molecule.smi (2926/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4866113 in molecule.smi (2927/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4878766 in molecule.smi (2928/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4870583 in molecule.smi (2929/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4852566 in molecule.smi (2930/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4878988 in molecule.smi (2931/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4879173 in molecule.smi (2932/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4873747 in molecule.smi (2933/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4870418 in molecule.smi (2934/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4846356 in molecule.smi (2936/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4849414 in molecule.smi (2935/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4859674 in molecule.smi (2937/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4846783 in molecule.smi (2938/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4852538 in molecule.smi (2939/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL4858551 in molecule.smi (2940/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5082793 in molecule.smi (2941/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3667410 in molecule.smi (2942/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5071369 in molecule.smi (2943/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL74656 in molecule.smi (2944/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5070756 in molecule.smi (2945/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5085209 in molecule.smi (2946/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3895661 in molecule.smi (2947/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5091929 in molecule.smi (2948/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5080394 in molecule.smi (2949/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3913475 in molecule.smi (2950/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3962588 in molecule.smi (2951/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3622105 in molecule.smi (2952/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL3318147 in molecule.smi (2953/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5085021 in molecule.smi (2954/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5085925 in molecule.smi (2955/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5076674 in molecule.smi (2956/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5070497 in molecule.smi (2957/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5081773 in molecule.smi (2958/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5094869 in molecule.smi (2959/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5079623 in molecule.smi (2960/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL502 in molecule.smi (2961/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL74656 in molecule.smi (2962/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5091943 in molecule.smi (2963/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5081517 in molecule.smi (2964/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5093378 in molecule.smi (2966/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5072442 in molecule.smi (2965/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5070887 in molecule.smi (2967/2968). Average speed: 0.04 s/mol.\n",
            "Processing CHEMBL5087175 in molecule.smi (2968/2968). Average speed: 0.04 s/mol.\n",
            "Descriptor calculation completed in 2 mins 12.86 secs . Average speed: 0.04 s/mol.\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "dataset = pd.read_csv('/content/descriptors_output.csv')\n",
        "dataset"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 488
        },
        "id": "gV54rXR3ZNDK",
        "outputId": "ac559809-9d02-438c-866a-40818becbbe4"
      },
      "execution_count": 14,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "               Name  ExtFP1  ExtFP2  ExtFP3  ExtFP4  ExtFP5  ExtFP6  ExtFP7  \\\n",
              "0        CHEMBL1108       0       0       1       1       1       0       1   \n",
              "1       CHEMBL12713       0       1       0       1       0       0       0   \n",
              "2        CHEMBL6966       0       0       0       1       0       0       0   \n",
              "3        CHEMBL1107       1       1       0       1       0       0       0   \n",
              "4         CHEMBL998       0       0       1       0       0       0       0   \n",
              "...             ...     ...     ...     ...     ...     ...     ...     ...   \n",
              "2963  CHEMBL5081517       0       0       0       1       0       0       1   \n",
              "2964  CHEMBL5072442       0       0       1       1       1       0       1   \n",
              "2965  CHEMBL5093378       1       0       1       1       0       1       0   \n",
              "2966  CHEMBL5070887       1       1       1       1       0       1       0   \n",
              "2967  CHEMBL5087175       0       1       0       1       0       1       0   \n",
              "\n",
              "      ExtFP8  ExtFP9  ...  ExtFP1015  ExtFP1016  ExtFP1017  ExtFP1018  \\\n",
              "0          1       1  ...          1          0          0          0   \n",
              "1          0       1  ...          1          0          0          0   \n",
              "2          0       1  ...          0          0          0          0   \n",
              "3          0       0  ...          1          1          0          0   \n",
              "4          0       0  ...          1          1          0          0   \n",
              "...      ...     ...  ...        ...        ...        ...        ...   \n",
              "2963       0       1  ...          0          0          0          0   \n",
              "2964       0       1  ...          0          0          0          0   \n",
              "2965       0       0  ...          0          0          0          0   \n",
              "2966       1       0  ...          1          0          0          0   \n",
              "2967       0       0  ...          1          1          0          0   \n",
              "\n",
              "      ExtFP1019  ExtFP1020  ExtFP1021  ExtFP1022  ExtFP1023  ExtFP1024  \n",
              "0             0          0          0          0          0          0  \n",
              "1             0          0          0          0          0          0  \n",
              "2             0          0          0          0          0          0  \n",
              "3             0          0          0          0          0          0  \n",
              "4             0          0          0          0          0          0  \n",
              "...         ...        ...        ...        ...        ...        ...  \n",
              "2963          0          0          0          0          0          0  \n",
              "2964          0          0          0          0          0          0  \n",
              "2965          0          0          0          0          0          0  \n",
              "2966          0          0          0          0          0          0  \n",
              "2967          0          0          0          0          0          0  \n",
              "\n",
              "[2968 rows x 1025 columns]"
            ],
            "text/html": [
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              "\n",
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              "  <thead>\n",
              "    <tr style=\"text-align: right;\">\n",
              "      <th></th>\n",
              "      <th>Name</th>\n",
              "      <th>ExtFP1</th>\n",
              "      <th>ExtFP2</th>\n",
              "      <th>ExtFP3</th>\n",
              "      <th>ExtFP4</th>\n",
              "      <th>ExtFP5</th>\n",
              "      <th>ExtFP6</th>\n",
              "      <th>ExtFP7</th>\n",
              "      <th>ExtFP8</th>\n",
              "      <th>ExtFP9</th>\n",
              "      <th>...</th>\n",
              "      <th>ExtFP1015</th>\n",
              "      <th>ExtFP1016</th>\n",
              "      <th>ExtFP1017</th>\n",
              "      <th>ExtFP1018</th>\n",
              "      <th>ExtFP1019</th>\n",
              "      <th>ExtFP1020</th>\n",
              "      <th>ExtFP1021</th>\n",
              "      <th>ExtFP1022</th>\n",
              "      <th>ExtFP1023</th>\n",
              "      <th>ExtFP1024</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>CHEMBL1108</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
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              "      <td>1</td>\n",
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              "      <td>1</td>\n",
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              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>CHEMBL12713</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CHEMBL6966</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>...</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>CHEMBL1107</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>CHEMBL998</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</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",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2963</th>\n",
              "      <td>CHEMBL5081517</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2964</th>\n",
              "      <td>CHEMBL5072442</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2965</th>\n",
              "      <td>CHEMBL5093378</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2966</th>\n",
              "      <td>CHEMBL5070887</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
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              "      <td>0</td>\n",
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              "    <tr>\n",
              "      <th>2967</th>\n",
              "      <td>CHEMBL5087175</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
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              "<p>2968 rows × 1025 columns</p>\n",
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              "\n",
              "    [theme=dark] .colab-df-convert {\n",
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              "\n",
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              "  </style>\n",
              "\n",
              "      <script>\n",
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              "          document.querySelector('#df-be1ae5b9-9da5-410f-b8c4-f5cbbf4d6e99 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-be1ae5b9-9da5-410f-b8c4-f5cbbf4d6e99');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
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              "      </script>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 14
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#dataset1_url = 'https://github.com/Jahan08/Amber-tutorial/raw/main/bioactivity_data_hERG_activity_pubchem_First.csv'\n",
        "#dataset1 = pd.read_csv(dataset1_url)\n",
        "#dataset1"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 488
        },
        "id": "AhXzc0F1238i",
        "outputId": "26501918-1051-4ad8-c261-67efa982f93f"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "               Name  PubchemFP0  PubchemFP1  PubchemFP2  PubchemFP3  \\\n",
              "0        CHEMBL1108           1           1           1           0   \n",
              "1       CHEMBL12713           1           1           1           0   \n",
              "2        CHEMBL6966           1           1           1           1   \n",
              "3        CHEMBL1107           1           1           1           0   \n",
              "4         CHEMBL998           1           1           1           0   \n",
              "...             ...         ...         ...         ...         ...   \n",
              "2319  CHEMBL5081517           1           1           1           0   \n",
              "2320  CHEMBL5072442           1           1           1           1   \n",
              "2321  CHEMBL5070887           1           1           1           0   \n",
              "2322  CHEMBL5093378           1           1           1           1   \n",
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              "\n",
              "      PubchemFP4  PubchemFP5  PubchemFP6  PubchemFP7  PubchemFP8  ...  \\\n",
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              "\n",
              "      PubchemFP872  PubchemFP873  PubchemFP874  PubchemFP875  PubchemFP876  \\\n",
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              "\n",
              "      PubchemFP877  PubchemFP878  PubchemFP879  PubchemFP880  Activity  \n",
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              "2321             0             0             0             0        No  \n",
              "2322             0             0             0             0        No  \n",
              "2323             0             0             0             0       Yes  \n",
              "\n",
              "[2324 rows x 883 columns]"
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              "      <th></th>\n",
              "      <th>Name</th>\n",
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              "      <th>2</th>\n",
              "      <td>CHEMBL6966</td>\n",
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              "      <th>4</th>\n",
              "      <td>CHEMBL998</td>\n",
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          },
          "metadata": {},
          "execution_count": 92
        }
      ]
    },
    {
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      "source": [
        "X = dataset.drop(['Name'], axis=1)\n",
        "X"
      ],
      "metadata": {
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        "outputId": "10559db9-9ae9-46f5-87fd-2372c026845c"
      },
      "execution_count": 15,
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              "<p>2968 rows × 1024 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-f48f00f8-674f-43a5-b4bf-4ccc94693a1f')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
              "              style=\"display:none;\">\n",
              "\n",
              "  <svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
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              "      <button class=\"colab-df-quickchart\" onclick=\"quickchart('df-33833667-56fb-40b7-9651-cebcfec4919e')\"\n",
              "              title=\"Suggest charts.\"\n",
              "              style=\"display:none;\">\n",
              "\n",
              "<svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
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              "    </g>\n",
              "</svg>\n",
              "      </button>\n",
              "    </div>\n",
              "\n",
              "<style>\n",
              "  .colab-df-quickchart {\n",
              "    background-color: #E8F0FE;\n",
              "    border: none;\n",
              "    border-radius: 50%;\n",
              "    cursor: pointer;\n",
              "    display: none;\n",
              "    fill: #1967D2;\n",
              "    height: 32px;\n",
              "    padding: 0 0 0 0;\n",
              "    width: 32px;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart:hover {\n",
              "    background-color: #E2EBFA;\n",
              "    box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "    fill: #174EA6;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart {\n",
              "    background-color: #3B4455;\n",
              "    fill: #D2E3FC;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart:hover {\n",
              "    background-color: #434B5C;\n",
              "    box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "    filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "    fill: #FFFFFF;\n",
              "  }\n",
              "</style>\n",
              "\n",
              "    <script>\n",
              "      async function quickchart(key) {\n",
              "        const containerElement = document.querySelector('#' + key);\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      }\n",
              "    </script>\n",
              "\n",
              "      <script>\n",
              "\n",
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              "  let quickchartButtonEl =\n",
              "    domScope.querySelector('#df-33833667-56fb-40b7-9651-cebcfec4919e button.colab-df-quickchart');\n",
              "  quickchartButtonEl.style.display =\n",
              "    google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "}\n",
              "\n",
              "        displayQuickchartButton(document);\n",
              "      </script>\n",
              "      <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      border-radius: 50%;\n",
              "      cursor: pointer;\n",
              "      display: none;\n",
              "      fill: #1967D2;\n",
              "      height: 32px;\n",
              "      padding: 0 0 0 0;\n",
              "      width: 32px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert:hover {\n",
              "      background-color: #E2EBFA;\n",
              "      box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
              "      background-color: #3B4455;\n",
              "      fill: #D2E3FC;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
              "      background-color: #434B5C;\n",
              "      box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "      filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "      fill: #FFFFFF;\n",
              "    }\n",
              "  </style>\n",
              "\n",
              "      <script>\n",
              "        const buttonEl =\n",
              "          document.querySelector('#df-f48f00f8-674f-43a5-b4bf-4ccc94693a1f button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-f48f00f8-674f-43a5-b4bf-4ccc94693a1f');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 15
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "y = df1.iloc[:,-1]\n",
        "y"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "uQL5aHNkFZ9g",
        "outputId": "226b05ba-4319-44bf-ff68-c399c86b37fd"
      },
      "execution_count": 20,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "0       Yes\n",
              "1       Yes\n",
              "2       Yes\n",
              "3       Yes\n",
              "4       Yes\n",
              "       ... \n",
              "2963     No\n",
              "2964     No\n",
              "2965    Yes\n",
              "2966    Yes\n",
              "2967     No\n",
              "Name: Activity, Length: 2968, dtype: object"
            ]
          },
          "metadata": {},
          "execution_count": 20
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "### Remove low variance features"
      ],
      "metadata": {
        "id": "xDAPLujURKd-"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.feature_selection import VarianceThreshold\n",
        "\n",
        "def remove_low_variance(input_data, threshold=0.1):\n",
        "    selection = VarianceThreshold(threshold)\n",
        "    selection.fit(input_data)\n",
        "    return input_data[input_data.columns[selection.get_support(indices=True)]]\n",
        "\n",
        "X = remove_low_variance(X, threshold=0.1)\n",
        "X"
      ],
      "metadata": {
        "id": "pbCwyi_uRNPt",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 468
        },
        "outputId": "70fd84da-6617-420d-a08e-78b73eff8730"
      },
      "execution_count": 17,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "      ExtFP1  ExtFP2  ExtFP3  ExtFP4  ExtFP5  ExtFP6  ExtFP7  ExtFP8  ExtFP9  \\\n",
              "0          0       0       1       1       1       0       1       1       1   \n",
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              "4          0       0       1       0       0       0       0       0       0   \n",
              "...      ...     ...     ...     ...     ...     ...     ...     ...     ...   \n",
              "2963       0       0       0       1       0       0       1       0       1   \n",
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              "2967       0       1       0       1       0       1       0       0       0   \n",
              "\n",
              "      ExtFP10  ...  ExtFP991  ExtFP992  ExtFP993  ExtFP995  ExtFP997  \\\n",
              "0           0  ...         0         1         1         0         0   \n",
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              "2963        0  ...         0         0         0         0         0   \n",
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              "2967        1  ...         0         1         1         1         1   \n",
              "\n",
              "      ExtFP998  ExtFP999  ExtFP1013  ExtFP1015  ExtFP1016  \n",
              "0            1         1          1          1          0  \n",
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              "2            0         0          0          0          0  \n",
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              "4            0         1          1          1          1  \n",
              "...        ...       ...        ...        ...        ...  \n",
              "2963         0         0          0          0          0  \n",
              "2964         0         0          1          0          0  \n",
              "2965         0         0          1          0          0  \n",
              "2966         1         0          1          1          0  \n",
              "2967         0         0          1          1          1  \n",
              "\n",
              "[2968 rows x 935 columns]"
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              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2967</th>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "      <td>1</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2968 rows × 935 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-26447eed-af28-48a8-9aea-f4c1021126b9')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
              "              style=\"display:none;\">\n",
              "\n",
              "  <svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
              "       width=\"24px\">\n",
              "    <path d=\"M0 0h24v24H0V0z\" fill=\"none\"/>\n",
              "    <path d=\"M18.56 5.44l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94zm-11 1L8.5 8.5l.94-2.06 2.06-.94-2.06-.94L8.5 2.5l-.94 2.06-2.06.94zm10 10l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94z\"/><path d=\"M17.41 7.96l-1.37-1.37c-.4-.4-.92-.59-1.43-.59-.52 0-1.04.2-1.43.59L10.3 9.45l-7.72 7.72c-.78.78-.78 2.05 0 2.83L4 21.41c.39.39.9.59 1.41.59.51 0 1.02-.2 1.41-.59l7.78-7.78 2.81-2.81c.8-.78.8-2.07 0-2.86zM5.41 20L4 18.59l7.72-7.72 1.47 1.35L5.41 20z\"/>\n",
              "  </svg>\n",
              "      </button>\n",
              "\n",
              "\n",
              "\n",
              "    <div id=\"df-342a6115-dcb0-4f52-bfaf-009b3ceb1f6e\">\n",
              "      <button class=\"colab-df-quickchart\" onclick=\"quickchart('df-342a6115-dcb0-4f52-bfaf-009b3ceb1f6e')\"\n",
              "              title=\"Suggest charts.\"\n",
              "              style=\"display:none;\">\n",
              "\n",
              "<svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
              "     width=\"24px\">\n",
              "    <g>\n",
              "        <path d=\"M19 3H5c-1.1 0-2 .9-2 2v14c0 1.1.9 2 2 2h14c1.1 0 2-.9 2-2V5c0-1.1-.9-2-2-2zM9 17H7v-7h2v7zm4 0h-2V7h2v10zm4 0h-2v-4h2v4z\"/>\n",
              "    </g>\n",
              "</svg>\n",
              "      </button>\n",
              "    </div>\n",
              "\n",
              "<style>\n",
              "  .colab-df-quickchart {\n",
              "    background-color: #E8F0FE;\n",
              "    border: none;\n",
              "    border-radius: 50%;\n",
              "    cursor: pointer;\n",
              "    display: none;\n",
              "    fill: #1967D2;\n",
              "    height: 32px;\n",
              "    padding: 0 0 0 0;\n",
              "    width: 32px;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart:hover {\n",
              "    background-color: #E2EBFA;\n",
              "    box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "    fill: #174EA6;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart {\n",
              "    background-color: #3B4455;\n",
              "    fill: #D2E3FC;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart:hover {\n",
              "    background-color: #434B5C;\n",
              "    box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "    filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "    fill: #FFFFFF;\n",
              "  }\n",
              "</style>\n",
              "\n",
              "    <script>\n",
              "      async function quickchart(key) {\n",
              "        const containerElement = document.querySelector('#' + key);\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      }\n",
              "    </script>\n",
              "\n",
              "      <script>\n",
              "\n",
              "function displayQuickchartButton(domScope) {\n",
              "  let quickchartButtonEl =\n",
              "    domScope.querySelector('#df-342a6115-dcb0-4f52-bfaf-009b3ceb1f6e button.colab-df-quickchart');\n",
              "  quickchartButtonEl.style.display =\n",
              "    google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "}\n",
              "\n",
              "        displayQuickchartButton(document);\n",
              "      </script>\n",
              "      <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      border-radius: 50%;\n",
              "      cursor: pointer;\n",
              "      display: none;\n",
              "      fill: #1967D2;\n",
              "      height: 32px;\n",
              "      padding: 0 0 0 0;\n",
              "      width: 32px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert:hover {\n",
              "      background-color: #E2EBFA;\n",
              "      box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
              "      background-color: #3B4455;\n",
              "      fill: #D2E3FC;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
              "      background-color: #434B5C;\n",
              "      box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "      filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "      fill: #FFFFFF;\n",
              "    }\n",
              "  </style>\n",
              "\n",
              "      <script>\n",
              "        const buttonEl =\n",
              "          document.querySelector('#df-26447eed-af28-48a8-9aea-f4c1021126b9 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-26447eed-af28-48a8-9aea-f4c1021126b9');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 17
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "X.to_csv('descriptors_Extended_list.csv', index = False)"
      ],
      "metadata": {
        "id": "vqcSSeV1RUoF"
      },
      "execution_count": 18,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.model_selection import train_test_split\n",
        "\n",
        "X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=42)"
      ],
      "metadata": {
        "id": "Jjbd83Xdc0Dq"
      },
      "execution_count": 21,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.ensemble import RandomForestClassifier\n",
        "\n",
        "model = RandomForestClassifier(n_estimators=500, random_state=42)\n",
        "model.fit(X_train, y_train)"
      ],
      "metadata": {
        "id": "8yKj919kdBMY",
        "outputId": "1a5003de-0d6a-4df5-c97e-1d8c419c0e17",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 75
        }
      },
      "execution_count": 22,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "RandomForestClassifier(n_estimators=500, random_state=42)"
            ],
            "text/html": [
              "<style>#sk-container-id-1 {color: black;background-color: white;}#sk-container-id-1 pre{padding: 0;}#sk-container-id-1 div.sk-toggleable {background-color: white;}#sk-container-id-1 label.sk-toggleable__label {cursor: pointer;display: block;width: 100%;margin-bottom: 0;padding: 0.3em;box-sizing: border-box;text-align: center;}#sk-container-id-1 label.sk-toggleable__label-arrow:before {content: \"▸\";float: left;margin-right: 0.25em;color: #696969;}#sk-container-id-1 label.sk-toggleable__label-arrow:hover:before {color: black;}#sk-container-id-1 div.sk-estimator:hover label.sk-toggleable__label-arrow:before {color: black;}#sk-container-id-1 div.sk-toggleable__content {max-height: 0;max-width: 0;overflow: hidden;text-align: left;background-color: #f0f8ff;}#sk-container-id-1 div.sk-toggleable__content pre {margin: 0.2em;color: black;border-radius: 0.25em;background-color: #f0f8ff;}#sk-container-id-1 input.sk-toggleable__control:checked~div.sk-toggleable__content {max-height: 200px;max-width: 100%;overflow: auto;}#sk-container-id-1 input.sk-toggleable__control:checked~label.sk-toggleable__label-arrow:before {content: \"▾\";}#sk-container-id-1 div.sk-estimator input.sk-toggleable__control:checked~label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 div.sk-label input.sk-toggleable__control:checked~label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 input.sk-hidden--visually {border: 0;clip: rect(1px 1px 1px 1px);clip: rect(1px, 1px, 1px, 1px);height: 1px;margin: -1px;overflow: hidden;padding: 0;position: absolute;width: 1px;}#sk-container-id-1 div.sk-estimator {font-family: monospace;background-color: #f0f8ff;border: 1px dotted black;border-radius: 0.25em;box-sizing: border-box;margin-bottom: 0.5em;}#sk-container-id-1 div.sk-estimator:hover {background-color: #d4ebff;}#sk-container-id-1 div.sk-parallel-item::after {content: \"\";width: 100%;border-bottom: 1px solid gray;flex-grow: 1;}#sk-container-id-1 div.sk-label:hover label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 div.sk-serial::before {content: \"\";position: absolute;border-left: 1px solid gray;box-sizing: border-box;top: 0;bottom: 0;left: 50%;z-index: 0;}#sk-container-id-1 div.sk-serial {display: flex;flex-direction: column;align-items: center;background-color: white;padding-right: 0.2em;padding-left: 0.2em;position: relative;}#sk-container-id-1 div.sk-item {position: relative;z-index: 1;}#sk-container-id-1 div.sk-parallel {display: flex;align-items: stretch;justify-content: center;background-color: white;position: relative;}#sk-container-id-1 div.sk-item::before, #sk-container-id-1 div.sk-parallel-item::before {content: \"\";position: absolute;border-left: 1px solid gray;box-sizing: border-box;top: 0;bottom: 0;left: 50%;z-index: -1;}#sk-container-id-1 div.sk-parallel-item {display: flex;flex-direction: column;z-index: 1;position: relative;background-color: white;}#sk-container-id-1 div.sk-parallel-item:first-child::after {align-self: flex-end;width: 50%;}#sk-container-id-1 div.sk-parallel-item:last-child::after {align-self: flex-start;width: 50%;}#sk-container-id-1 div.sk-parallel-item:only-child::after {width: 0;}#sk-container-id-1 div.sk-dashed-wrapped {border: 1px dashed gray;margin: 0 0.4em 0.5em 0.4em;box-sizing: border-box;padding-bottom: 0.4em;background-color: white;}#sk-container-id-1 div.sk-label label {font-family: monospace;font-weight: bold;display: inline-block;line-height: 1.2em;}#sk-container-id-1 div.sk-label-container {text-align: center;}#sk-container-id-1 div.sk-container {/* jupyter's `normalize.less` sets `[hidden] { display: none; }` but bootstrap.min.css set `[hidden] { display: none !important; }` so we also need the `!important` here to be able to override the default hidden behavior on the sphinx rendered scikit-learn.org. See: https://github.com/scikit-learn/scikit-learn/issues/21755 */display: inline-block !important;position: relative;}#sk-container-id-1 div.sk-text-repr-fallback {display: none;}</style><div id=\"sk-container-id-1\" class=\"sk-top-container\"><div class=\"sk-text-repr-fallback\"><pre>RandomForestClassifier(n_estimators=500, random_state=42)</pre><b>In a Jupyter environment, please rerun this cell to show the HTML representation or trust the notebook. <br />On GitHub, the HTML representation is unable to render, please try loading this page with nbviewer.org.</b></div><div class=\"sk-container\" hidden><div class=\"sk-item\"><div class=\"sk-estimator sk-toggleable\"><input class=\"sk-toggleable__control sk-hidden--visually\" id=\"sk-estimator-id-1\" type=\"checkbox\" checked><label for=\"sk-estimator-id-1\" class=\"sk-toggleable__label sk-toggleable__label-arrow\">RandomForestClassifier</label><div class=\"sk-toggleable__content\"><pre>RandomForestClassifier(n_estimators=500, random_state=42)</pre></div></div></div></div></div>"
            ]
          },
          "metadata": {},
          "execution_count": 22
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "X_train.shape, X_test.shape"
      ],
      "metadata": {
        "id": "7RhmbvhtdFYo",
        "outputId": "3899bf4c-7e93-4004-e0f3-9cb96b5c8d16",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 23,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "((2374, 935), (594, 935))"
            ]
          },
          "metadata": {},
          "execution_count": 23
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "y_train_pred = model.predict(X_train)\n",
        "y_test_pred = model.predict(X_test)"
      ],
      "metadata": {
        "id": "8bV_6NNAdJ1A"
      },
      "execution_count": 24,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.metrics import matthews_corrcoef\n",
        "mcc_train = matthews_corrcoef(y_train, y_train_pred)\n",
        "mcc_train\n"
      ],
      "metadata": {
        "id": "Zzsj90cIdNph",
        "outputId": "6d2c89ad-ade3-4665-fdb3-df5ce7909e1c",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 26,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "0.9483827459126309"
            ]
          },
          "metadata": {},
          "execution_count": 26
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "mcc_test = matthews_corrcoef(y_test, y_test_pred)\n",
        "mcc_test"
      ],
      "metadata": {
        "id": "UCC3SYCIdWuw",
        "outputId": "5206ddf9-ce87-47ef-88a2-44fd396eb2b4",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 27,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "0.6532195091463519"
            ]
          },
          "metadata": {},
          "execution_count": 27
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.metrics import roc_curve, roc_auc_score\n",
        "from sklearn import metrics\n",
        "from sklearn.metrics import roc_curve\n",
        "from sklearn.metrics import auc"
      ],
      "metadata": {
        "id": "Ma_NJg1GdbBA"
      },
      "execution_count": 28,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#prediction probability\n",
        "r_probs_train = [0 for _ in range(len(y_train))]\n",
        "model_probs_train = model.predict_proba(X_train)\n",
        "#nb_probs = nb.predict_proba(X_testscaled)"
      ],
      "metadata": {
        "id": "4rGgdnPEdemY"
      },
      "execution_count": 29,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "model_probs_train = model_probs_train[:, 1]\n",
        "model_probs_train"
      ],
      "metadata": {
        "id": "PdlDomjMdhYv",
        "outputId": "50d403af-48aa-4a95-e3bc-36826781860b",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 30,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "array([0.008     , 0.62051666, 0.83983333, ..., 0.047     , 0.13110227,\n",
              "       1.        ])"
            ]
          },
          "metadata": {},
          "execution_count": 30
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "r_fpr_train, r_tpr_train, _ = roc_curve(y_train, r_probs_train, pos_label=2)\n",
        "model_fpr_train, model_tpr_train, _ = roc_curve(y_train, model_probs_train, pos_label=2)"
      ],
      "metadata": {
        "id": "LSvPqTNldkya",
        "outputId": "ea8848cb-da61-4296-cf51-9da816f52810",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 31,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.10/dist-packages/sklearn/metrics/_ranking.py:1029: UndefinedMetricWarning: No positive samples in y_true, true positive value should be meaningless\n",
            "  warnings.warn(\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/metrics/_ranking.py:1029: UndefinedMetricWarning: No positive samples in y_true, true positive value should be meaningless\n",
            "  warnings.warn(\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "r_auc_train = roc_auc_score(y_train, r_probs_train)\n",
        "model_auc_train = roc_auc_score(y_train, model_probs_train)"
      ],
      "metadata": {
        "id": "dWQlO1AKdnon"
      },
      "execution_count": 32,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "print('Random Forest Classifier Training Data set: ROC Score = %.3f' % (model_auc_train))"
      ],
      "metadata": {
        "id": "Yer7BNYzdqSH",
        "outputId": "d7d5168a-1031-4bbc-d6ef-7e146fe547df",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 33,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Random Forest Classifier Training Data set: ROC Score = 0.996\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#prediction probability\n",
        "r_probs = [0 for _ in range(len(y_test))]\n",
        "model_probs = model.predict_proba(X_test)\n",
        "#nb_probs = nb.predict_proba(X_testscaled)"
      ],
      "metadata": {
        "id": "cXg2id5ydt4f"
      },
      "execution_count": 34,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "model_probs = model_probs[:, 1]\n",
        "model_probs"
      ],
      "metadata": {
        "id": "bsDYhSfkdwwh",
        "outputId": "c8ece6b9-dfcb-464c-fcc9-564026a5a85a",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 35,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "array([0.08      , 0.        , 0.85910701, 0.82833203, 0.98133333,\n",
              "       0.034     , 0.63630952, 1.        , 1.        , 0.62051666,\n",
              "       1.        , 0.92810902, 0.09233333, 0.11019048, 1.        ,\n",
              "       0.50549206, 0.53966807, 0.9775    , 0.38375088, 0.85264762,\n",
              "       0.52220643, 0.81766667, 0.1222    , 0.09848333, 0.5977178 ,\n",
              "       0.30454286, 0.33087576, 0.        , 0.3266    , 0.6954499 ,\n",
              "       0.66058095, 0.884     , 0.58347042, 0.8055    , 0.08328571,\n",
              "       0.872     , 0.46628006, 0.873     , 0.5487024 , 0.52023333,\n",
              "       0.31520513, 0.986     , 0.64176035, 0.91813333, 0.83119048,\n",
              "       0.53275783, 0.27333651, 0.54977845, 0.55466905, 0.7648627 ,\n",
              "       0.70819907, 0.97565414, 0.07995804, 0.89301282, 0.59310778,\n",
              "       0.38566667, 1.        , 0.63985   , 0.38541111, 0.35170635,\n",
              "       0.26181111, 0.81001667, 0.992     , 0.90964286, 0.791     ,\n",
              "       0.88796401, 0.26925369, 0.2516    , 0.70275556, 0.58139744,\n",
              "       0.77829683, 0.992     , 0.67570884, 0.64949288, 0.5326746 ,\n",
              "       0.79204653, 0.984     , 0.82239524, 0.90884921, 0.28630794,\n",
              "       0.956     , 0.08333333, 0.1733    , 0.97333333, 0.85490283,\n",
              "       0.81601905, 0.018     , 0.45111464, 0.14205556, 0.052     ,\n",
              "       0.97450505, 0.53451587, 0.99      , 0.0715    , 0.97363333,\n",
              "       0.51017011, 0.74142631, 0.24955   , 0.90281535, 0.61147937,\n",
              "       0.82586667, 0.59162692, 0.002     , 0.44335993, 0.18647619,\n",
              "       0.65901775, 0.64621199, 0.80556918, 0.88331587, 0.5217619 ,\n",
              "       0.74710952, 0.61771429, 0.87726667, 0.94643795, 0.84669744,\n",
              "       0.43785818, 0.87875   , 0.918     , 0.51649048, 0.85910701,\n",
              "       1.        , 0.12208535, 0.79954733, 0.61963889, 0.998     ,\n",
              "       0.64521304, 0.56236471, 0.908     , 0.81148889, 0.96344082,\n",
              "       0.41357857, 0.77967857, 0.32938325, 1.        , 1.        ,\n",
              "       0.80556918, 0.986     , 0.64643016, 0.44237828, 0.82796155,\n",
              "       0.60487711, 0.00666667, 0.24183333, 0.14      , 0.81282987,\n",
              "       0.07257143, 0.74389744, 0.78682564, 0.84694017, 0.88796401,\n",
              "       0.77584084, 0.003     , 0.88796401, 0.056     , 0.94315278,\n",
              "       0.79888235, 0.43676667, 0.54363141, 0.44672765, 0.56717143,\n",
              "       0.90354444, 0.95301732, 0.9359    , 0.53731978, 0.70611114,\n",
              "       0.98077778, 0.88796401, 0.998     , 0.94643795, 0.94643795,\n",
              "       0.33566667, 0.63630801, 0.64627619, 1.        , 0.88796401,\n",
              "       0.86733333, 0.78454589, 0.91980952, 0.98163399, 0.43042983,\n",
              "       0.20939608, 1.        , 0.12208535, 0.992     , 0.53324052,\n",
              "       0.66690346, 0.31833333, 0.50590952, 0.5867697 , 0.89750952,\n",
              "       0.986     , 0.95933333, 1.        , 0.88694286, 0.75342857,\n",
              "       0.0452    , 0.22239394, 0.99      , 0.66141905, 0.992     ,\n",
              "       0.88606569, 0.59197807, 0.94      , 0.97045238, 0.082     ,\n",
              "       0.8793    , 0.94643795, 0.33083333, 0.17514286, 1.        ,\n",
              "       1.        , 0.95375   , 0.4929    , 0.962     , 0.59088947,\n",
              "       0.85326854, 0.93508333, 0.67570884, 0.66542705, 0.002     ,\n",
              "       0.68108504, 0.        , 0.54080859, 0.76026586, 0.75166667,\n",
              "       0.07641538, 0.972     , 0.77275   , 0.77988333, 0.82796155,\n",
              "       0.36939848, 0.50425551, 1.        , 0.16492667, 0.994     ,\n",
              "       0.88796401, 0.6021    , 0.96578571, 0.82796155, 0.954     ,\n",
              "       0.9736    , 0.52671012, 0.69733614, 0.9044    , 0.71767949,\n",
              "       0.67975714, 0.22239394, 0.        , 0.77283516, 0.1075    ,\n",
              "       0.88408333, 1.        , 0.13966667, 0.87766667, 0.21569608,\n",
              "       0.998     , 0.94833333, 0.09958333, 0.78928938, 0.70145556,\n",
              "       0.008     , 0.60771471, 0.63566667, 0.93085   , 0.998     ,\n",
              "       0.89632222, 0.998     , 0.        , 0.78457945, 0.92628571,\n",
              "       1.        , 0.4761961 , 0.76981944, 0.66058095, 0.34973077,\n",
              "       0.224775  , 0.92119048, 0.9356    , 0.94867222, 0.78947011,\n",
              "       1.        , 0.62625072, 0.56686255, 0.52973986, 0.878     ,\n",
              "       0.70104762, 0.90215675, 0.88966667, 0.80403621, 1.        ,\n",
              "       0.92352778, 0.92016667, 0.24020614, 0.82033333, 0.79022222,\n",
              "       0.93114286, 0.02666667, 0.65865719, 0.38531667, 0.30562049,\n",
              "       0.53740117, 0.52294444, 0.        , 0.998     , 0.992     ,\n",
              "       0.9904    , 0.43240088, 0.64      , 0.06163636, 0.65934512,\n",
              "       0.97234286, 0.94174012, 0.50634975, 0.932     , 0.988     ,\n",
              "       0.998     , 0.23597619, 0.92708333, 0.80595972, 0.95786464,\n",
              "       0.78454589, 0.94643795, 0.91066667, 0.70638984, 0.7305158 ,\n",
              "       0.51427246, 0.25400543, 0.73038728, 0.18408485, 0.7981381 ,\n",
              "       0.98933333, 0.        , 0.83589444, 0.68986667, 0.        ,\n",
              "       0.57084196, 0.968     , 0.04766667, 1.        , 0.006     ,\n",
              "       0.79017619, 0.97266667, 0.968     , 0.06966667, 0.92708333,\n",
              "       0.84865942, 0.598     , 0.57205376, 0.986     , 0.034     ,\n",
              "       1.        , 0.57044918, 0.43982814, 0.18778992, 0.79954733,\n",
              "       0.94366667, 0.936     , 0.96971429, 0.80556918, 0.994     ,\n",
              "       0.20308271, 0.088     , 1.        , 0.53764791, 0.75959524,\n",
              "       0.82537524, 0.95366667, 0.52596124, 0.45318763, 0.94020952,\n",
              "       0.76251785, 0.6500381 , 0.67570884, 0.94769876, 0.68643819,\n",
              "       0.89054286, 0.19168333, 0.16356537, 0.43713095, 1.        ,\n",
              "       0.16712222, 0.55377121, 0.83309173, 0.65392381, 0.58806667,\n",
              "       0.47910476, 0.47603016, 0.9350979 , 0.9508    , 0.88384242,\n",
              "       0.35441111, 0.55254156, 0.22953402, 0.98      , 0.082     ,\n",
              "       0.12555556, 0.74458333, 0.046     , 0.4117342 , 0.55781587,\n",
              "       0.95525   , 0.        , 0.79954733, 0.47011927, 1.        ,\n",
              "       0.79402473, 0.23236667, 0.82796155, 1.        , 0.80722294,\n",
              "       0.344     , 1.        , 0.97408333, 0.60861978, 0.002     ,\n",
              "       0.96166667, 0.76454286, 0.88910952, 0.974     , 0.996     ,\n",
              "       0.96521429, 0.32166068, 0.23233016, 0.86693333, 0.58659424,\n",
              "       0.79954733, 0.67924951, 0.46928333, 0.23233333, 0.43048413,\n",
              "       0.57846905, 0.72825895, 0.        , 0.55753499, 0.0959619 ,\n",
              "       0.05      , 0.90525714, 0.004     , 0.84093333, 0.65829091,\n",
              "       0.93756667, 0.79017619, 0.81954452, 0.998     , 0.18418039,\n",
              "       0.15766667, 0.90478947, 0.996     , 0.23859744, 0.006     ,\n",
              "       1.        , 0.24377556, 0.822     , 0.99666667, 0.98077778,\n",
              "       0.2078    , 0.998     , 0.1196    , 0.23343137, 0.85421373,\n",
              "       0.73513333, 0.58928095, 0.8185    , 0.062     , 0.23468968,\n",
              "       0.14417012, 0.90488889, 0.35064413, 0.75156453, 0.89191667,\n",
              "       0.69616207, 0.50947619, 0.88088421, 0.008     , 0.17379944,\n",
              "       0.80595972, 0.76629091, 0.926     , 0.94916667, 0.53296353,\n",
              "       0.73751111, 0.056     , 0.929     , 0.31916147, 0.57104008,\n",
              "       0.7224783 , 1.        , 0.9288381 , 0.97238095, 0.43337179,\n",
              "       0.85657692, 0.978     , 0.97377778, 0.8942    , 0.8012    ,\n",
              "       0.86463333, 0.055     , 0.80556918, 0.85716667, 0.84133333,\n",
              "       0.998     , 0.998     , 0.97644444, 1.        , 1.        ,\n",
              "       0.615     , 1.        , 0.60261667, 0.98      , 0.9639    ,\n",
              "       1.        , 0.45309524, 0.9476    , 0.637     , 0.71871429,\n",
              "       0.05733333, 0.98      , 0.79525   , 0.89496877, 0.79403177,\n",
              "       0.09975346, 0.71007717, 0.        , 0.20561905, 0.48467107,\n",
              "       0.72227381, 0.80556918, 0.43785818, 0.86333333, 0.98933333,\n",
              "       0.91747619, 0.35546905, 0.006     , 0.81966667, 0.69693333,\n",
              "       0.985     , 0.69888341, 1.        , 0.96781818, 0.90171429,\n",
              "       0.994     , 0.03166667, 0.94643795, 0.962     , 0.45213948,\n",
              "       0.55059444, 0.24693077, 0.54108795, 1.        , 0.004     ,\n",
              "       0.9856    , 0.96936667, 0.66299878, 0.02666667, 0.992     ,\n",
              "       0.87039351, 0.95666667, 0.51157619, 0.6792845 , 0.64958455,\n",
              "       0.59505714, 0.94671825, 0.65627381, 0.79231121, 0.83820265,\n",
              "       0.74274444, 0.95657143, 0.94643795, 0.34528413, 0.90344444,\n",
              "       0.903     , 0.17514286, 0.962     , 0.99      , 0.60796569,\n",
              "       0.        , 0.29507095, 0.93352281, 1.        , 0.22975   ,\n",
              "       0.51597548, 0.52544848, 0.07595801, 0.15107667, 1.        ,\n",
              "       0.        , 0.        , 0.75261101, 0.85326854, 0.29651354,\n",
              "       0.71368504, 0.55222921, 0.74493333, 0.979     ])"
            ]
          },
          "metadata": {},
          "execution_count": 35
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "r_fpr, r_tpr, _ = roc_curve(y_test, r_probs, pos_label=2)\n",
        "model_fpr, model_tpr, _ = roc_curve(y_test, model_probs, pos_label=2)"
      ],
      "metadata": {
        "id": "Ng0NDGwBd0qi",
        "outputId": "0b1e8bab-cae6-4fdd-aac2-29676ae3348e",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 36,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.10/dist-packages/sklearn/metrics/_ranking.py:1029: UndefinedMetricWarning: No positive samples in y_true, true positive value should be meaningless\n",
            "  warnings.warn(\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/metrics/_ranking.py:1029: UndefinedMetricWarning: No positive samples in y_true, true positive value should be meaningless\n",
            "  warnings.warn(\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "r_auc = roc_auc_score(y_test, r_probs)\n",
        "model_auc = roc_auc_score(y_test, model_probs)"
      ],
      "metadata": {
        "id": "2KiRIJDcd3U_"
      },
      "execution_count": 37,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "print('Random Forest Classifier Test Data set: ROC Score = %.3f' % (model_auc))"
      ],
      "metadata": {
        "id": "fAW3XAOHd6AP",
        "outputId": "04aa1f93-0b5d-44ce-9cc3-cd78c0312df8",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 38,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Random Forest Classifier Test Data set: ROC Score = 0.891\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "from sklearn.model_selection import cross_val_score\n",
        "\n",
        "rf = RandomForestClassifier(n_estimators=500, random_state=42)\n",
        "cv_scores = cross_val_score(rf, X_train, y_train, cv=5)\n",
        "cv_scores"
      ],
      "metadata": {
        "id": "BsZFCiD7eAm4",
        "outputId": "e814917b-1a80-4d35-9bc1-e7f8cfd15b86",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 39,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "array([0.81473684, 0.84421053, 0.8       , 0.82736842, 0.83333333])"
            ]
          },
          "metadata": {},
          "execution_count": 39
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "mcc_cv = cv_scores.mean()\n",
        "mcc_cv"
      ],
      "metadata": {
        "id": "kkR8JnsPeD4X",
        "outputId": "6c48548b-c0d7-4186-86ad-0b64affbb4c0",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 40,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "0.8239298245614035"
            ]
          },
          "metadata": {},
          "execution_count": 40
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "import pickle\n",
        "pickle.dump(model, open('hERG_model.pkl', 'wb'))"
      ],
      "metadata": {
        "id": "2KHzmw7RecaP"
      },
      "execution_count": 41,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "! pip3 install streamlit"
      ],
      "metadata": {
        "id": "iFBpHd4GeiD_",
        "outputId": "52dff158-e44c-4122-b168-cbbfed77da66",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 42,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Collecting streamlit\n",
            "  Downloading streamlit-1.25.0-py2.py3-none-any.whl (8.1 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m8.1/8.1 MB\u001b[0m \u001b[31m20.1 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: altair<6,>=4.0 in /usr/local/lib/python3.10/dist-packages (from streamlit) (4.2.2)\n",
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            "Requirement already satisfied: pyarrow>=6.0 in /usr/local/lib/python3.10/dist-packages (from streamlit) (9.0.0)\n",
            "Collecting pympler<2,>=0.9 (from streamlit)\n",
            "  Downloading Pympler-1.0.1-py3-none-any.whl (164 kB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m164.8/164.8 kB\u001b[0m \u001b[31m14.8 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: python-dateutil<3,>=2.7.3 in /usr/local/lib/python3.10/dist-packages (from streamlit) (2.8.2)\n",
            "Requirement already satisfied: requests<3,>=2.18 in /usr/local/lib/python3.10/dist-packages (from streamlit) (2.27.1)\n",
            "Requirement already satisfied: rich<14,>=10.14.0 in /usr/local/lib/python3.10/dist-packages (from streamlit) (13.4.2)\n",
            "Requirement already satisfied: tenacity<9,>=8.1.0 in /usr/local/lib/python3.10/dist-packages (from streamlit) (8.2.2)\n",
            "Requirement already satisfied: toml<2,>=0.10.1 in /usr/local/lib/python3.10/dist-packages (from streamlit) (0.10.2)\n",
            "Requirement already satisfied: typing-extensions<5,>=4.1.0 in /usr/local/lib/python3.10/dist-packages (from streamlit) (4.7.1)\n",
            "Collecting tzlocal<5,>=1.1 (from streamlit)\n",
            "  Downloading tzlocal-4.3.1-py3-none-any.whl (20 kB)\n",
            "Collecting validators<1,>=0.2 (from streamlit)\n",
            "  Downloading validators-0.20.0.tar.gz (30 kB)\n",
            "  Preparing metadata (setup.py) ... \u001b[?25l\u001b[?25hdone\n",
            "Collecting gitpython!=3.1.19,<4,>=3.0.7 (from streamlit)\n",
            "  Downloading GitPython-3.1.32-py3-none-any.whl (188 kB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m188.5/188.5 kB\u001b[0m \u001b[31m18.1 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hCollecting pydeck<1,>=0.8 (from streamlit)\n",
            "  Downloading pydeck-0.8.0-py2.py3-none-any.whl (4.7 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m4.7/4.7 MB\u001b[0m \u001b[31m51.3 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: tornado<7,>=6.0.3 in /usr/local/lib/python3.10/dist-packages (from streamlit) (6.3.1)\n",
            "Collecting watchdog>=2.1.5 (from streamlit)\n",
            "  Downloading watchdog-3.0.0-py3-none-manylinux2014_x86_64.whl (82 kB)\n",
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            "Collecting gitdb<5,>=4.0.1 (from gitpython!=3.1.19,<4,>=3.0.7->streamlit)\n",
            "  Downloading gitdb-4.0.10-py3-none-any.whl (62 kB)\n",
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            "Collecting pytz-deprecation-shim (from tzlocal<5,>=1.1->streamlit)\n",
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            "Collecting tzdata (from pytz-deprecation-shim->tzlocal<5,>=1.1->streamlit)\n",
            "  Downloading tzdata-2023.3-py2.py3-none-any.whl (341 kB)\n",
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            "\u001b[?25hBuilding wheels for collected packages: validators\n",
            "  Building wheel for validators (setup.py) ... \u001b[?25l\u001b[?25hdone\n",
            "  Created wheel for validators: filename=validators-0.20.0-py3-none-any.whl size=19580 sha256=8ddc392565607219c08ee8a66735eeb6cbd938677708338c4bd8738706f57600\n",
            "  Stored in directory: /root/.cache/pip/wheels/f2/ed/dd/d3a556ad245ef9dc570c6bcd2f22886d17b0b408dd3bbb9ac3\n",
            "Successfully built validators\n",
            "Installing collected packages: watchdog, validators, tzdata, smmap, pympler, pytz-deprecation-shim, pydeck, gitdb, tzlocal, gitpython, streamlit\n",
            "  Attempting uninstall: tzlocal\n",
            "    Found existing installation: tzlocal 5.0.1\n",
            "    Uninstalling tzlocal-5.0.1:\n",
            "      Successfully uninstalled tzlocal-5.0.1\n",
            "Successfully installed gitdb-4.0.10 gitpython-3.1.32 pydeck-0.8.0 pympler-1.0.1 pytz-deprecation-shim-0.1.0.post0 smmap-5.0.0 streamlit-1.25.0 tzdata-2023.3 tzlocal-4.3.1 validators-0.20.0 watchdog-3.0.0\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "! streamlit run app.py & npx localtunnel --port 8501"
      ],
      "metadata": {
        "id": "giChcjLCfx-u",
        "outputId": "839bc6b3-6b26-4885-d3b5-97ae2dd1fc91",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": 43,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[?25l[..................] / rollbackFailedOptional: verb npm-session 8c5643f0b551a6c\u001b[0m\u001b[K\r[..................] / rollbackFailedOptional: verb npm-session 8c5643f0b551a6c\u001b[0m\u001b[K\r[..................] / rollbackFailedOptional: verb npm-session 8c5643f0b551a6c\u001b[0m\u001b[K\r\n",
            "Collecting usage statistics. To deactivate, set browser.gatherUsageStats to False.\n",
            "\u001b[0m\n",
            "\u001b[0m\n",
            "\u001b[34m\u001b[1m  You can now view your Streamlit app in your browser.\u001b[0m\n",
            "\u001b[0m\n",
            "\u001b[34m  Network URL: \u001b[0m\u001b[1mhttp://172.28.0.12:8501\u001b[0m\n",
            "\u001b[34m  External URL: \u001b[0m\u001b[1mhttp://34.125.106.16:8501\u001b[0m\n",
            "\u001b[0m\n",
            "\u001b[K\u001b[?25hnpx: installed 22 in 4.29s\n",
            "your url is: https://fifty-taxes-exist.loca.lt\n",
            "\u001b[34m  Stopping...\u001b[0m\n",
            "^C\n"
          ]
        }
      ]
    }
  ],
  "metadata": {
    "colab": {
      "name": "Welcome To Colaboratory",
      "provenance": []
    },
    "kernelspec": {
      "display_name": "Python 3",
      "name": "python3"
    }
  },
  "nbformat": 4,
  "nbformat_minor": 0
}