t-cnn.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "032102ae",
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "import csv\n",
    "from pubchempy import *\n",
    "import numpy as np\n",
    "import numbers\n",
    "import h5py\n",
    "import math\n",
    "from functools import reduce"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "069a96e5",
   "metadata": {},
   "outputs": [],
   "source": [
    "folder = 'data/GDSC/'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "c0f8cab3",
   "metadata": {},
   "outputs": [],
   "source": [
    "def is_not_float(string_list):\n",
    "    try:\n",
    "        for string in string_list:\n",
    "            float(string)\n",
    "        return False\n",
    "    except:\n",
    "        return True\n",
    "\n",
    "\"\"\"\n",
    "The following 4 function is used to preprocess the drug data. We download the drug list manually, and download the SMILES format using pubchempy. Since this part is time consuming, I write the cids and SMILES into a csv file. \n",
    "\"\"\"\n",
    "\n",
    "\n",
    "\n",
    "def load_drug_list():\n",
    "    filename = folder + \"Drug_listTue Oct 31 03_03_04 2017.csv\"\n",
    "    csvfile = open(filename, \"rb\")\n",
    "    reader = csv.reader(csvfile)\n",
    "    next(reader, None)\n",
    "    drugs = []\n",
    "    for line in reader:\n",
    "        drugs.append(line[0])\n",
    "    drugs = list(set(drugs))\n",
    "    return drugs\n",
    "\n",
    "def write_drug_cid():\n",
    "    drugs = load_drug_list()\n",
    "    drug_id = []\n",
    "    datas = []\n",
    "    outputfile = open(folder + 'pychem_cid.csv', 'wb')\n",
    "    wr = csv.writer(outputfile)\n",
    "    unknow_drug = []\n",
    "    for drug in drugs:\n",
    "        c = get_compounds(drug, 'name')\n",
    "        if drug.isdigit():\n",
    "            cid = int(drug)\n",
    "        elif len(c) == 0:\n",
    "            unknow_drug.append(drug)\n",
    "            continue\n",
    "        else:\n",
    "            cid = c[0].cid\n",
    "#         print drug, cid\n",
    "        drug_id.append(cid)\n",
    "        row = [drug, str(cid)]\n",
    "        wr.writerow(row)\n",
    "    outputfile.close()\n",
    "    outputfile = open(folder + \"unknow_drug_by_pychem.csv\", 'wb')\n",
    "    wr = csv.writer(outputfile)\n",
    "    wr.writerow(unknow_drug)\n",
    "\n",
    "def cid_from_other_source():\n",
    "    \"\"\"\n",
    "    some drug can not be found in pychem, so I try to find some cid manually.\n",
    "    the small_molecule.csv is downloaded from http://lincs.hms.harvard.edu/db/sm/\n",
    "    \"\"\"\n",
    "    f = open(folder + \"small_molecule.csv\", 'r')\n",
    "    reader = csv.reader(f)\n",
    "    reader.next()\n",
    "    cid_dict = {}\n",
    "    for item in reader:\n",
    "        name = item[1]\n",
    "        cid = item[4]\n",
    "        if not name in cid_dict: \n",
    "            cid_dict[name] = str(cid)\n",
    "\n",
    "    unknow_drug = open(folder + \"unknow_drug_by_pychem.csv\").readline().split(\",\")\n",
    "    drug_cid_dict = {k:v for k,v in cid_dict.iteritems() if k in unknow_drug and not is_not_float([v])}\n",
    "    return drug_cid_dict\n",
    "\n",
    "def load_cid_dict():\n",
    "    reader = csv.reader(open(folder + \"pychem_cid.csv\"))\n",
    "    pychem_dict = {}\n",
    "    for item in reader:\n",
    "        pychem_dict[item[0]] = item[1]\n",
    "    pychem_dict.update(cid_from_other_source())\n",
    "    return pychem_dict\n",
    "\n",
    "def download_smiles():\n",
    "    cids_dict = load_cid_dict()\n",
    "    cids = [v for k,v in cids_dict.iteritems()]\n",
    "    inv_cids_dict = {v:k for k,v in cids_dict.iteritems()}\n",
    "    download('CSV', folder + 'drug_smiles.csv', cids, operation='property/CanonicalSMILES,IsomericSMILES', overwrite=True)\n",
    "    f = open(folder + 'drug_smiles.csv')\n",
    "    reader = csv.reader(f)\n",
    "    header = ['name'] + reader.next()\n",
    "    content = []\n",
    "    for line in reader:\n",
    "        content.append([inv_cids_dict[line[0]]] + line)\n",
    "    f.close()\n",
    "    f = open(folder + \"drug_smiles.csv\", \"w\")\n",
    "    writer = csv.writer(f)\n",
    "    writer.writerow(header)\n",
    "    for item in content:\n",
    "        writer.writerow(item)\n",
    "    f.close()\n",
    "\n",
    "\"\"\"\n",
    "The following code will convert the SMILES format into onehot format\n",
    "\"\"\"\n",
    "def string2smiles_list(string):\n",
    "    char_list = []\n",
    "    i = 1\n",
    "    while i < len(string):\n",
    "        c = string[i]\n",
    "        if c.islower():\n",
    "            char_list.append(string[i-1:i+1])\n",
    "            i += 1\n",
    "        else:\n",
    "            char_list.append(string[i-1])\n",
    "        i += 1\n",
    "    if not string[-1].islower():\n",
    "        char_list.append(string[-1])\n",
    "    return char_list\n",
    "\n",
    "def onehot_encode(char_list, smiles_string, length):\n",
    "    encode_row = lambda char: list(map(int, [c == char for c in smiles_string]))\n",
    "#     ans = np.array(list(map(encode_row, char_list)))\n",
    "    ans = np.array([encode_row(c) for c in char_list])\n",
    "#     print(ans)\n",
    "    if ans.shape[1] < length:\n",
    "        residual = np.zeros((len(char_list), length - ans.shape[1]), dtype=np.int8)\n",
    "        ans = np.concatenate((ans, residual), axis=1)\n",
    "    return ans\n",
    "\n",
    "def smiles_to_onehot(smiles, c_chars, c_length):\n",
    "    c_ndarray = np.ndarray(shape=(len(smiles), len(c_chars), c_length), dtype=np.float32)\n",
    "    for i in range(len(smiles)):\n",
    "        c_ndarray[i, ...] = onehot_encode(c_chars, smiles[i], c_length)\n",
    "    return c_ndarray\n",
    "\n",
    "def load_as_ndarray():\n",
    "    reader = csv.reader(open(folder + \"drug_smiles.csv\"))\n",
    "    next(reader, None)\n",
    "    smiles = np.array(list(reader), dtype=np.str)\n",
    "    return smiles\n",
    "\n",
    "def charsets(smiles):\n",
    "    union = lambda x, y: set(x) | set(y)\n",
    "    c_chars = list(reduce(union, map(string2smiles_list, list(smiles[:, 2]))))\n",
    "    i_chars = list(reduce(union, map(string2smiles_list, list(smiles[:, 3]))))\n",
    "    return c_chars, i_chars\n",
    "\n",
    "def save_drug_smiles_onehot():\n",
    "    smiles = load_as_ndarray()\n",
    "    # we will abandon isomerics smiles from now on\n",
    "    c_chars, _ = charsets(smiles)\n",
    "    c_length = max(map(len, map(string2smiles_list, list(smiles[:, 2]))))\n",
    "    \n",
    "    count = smiles.shape[0]\n",
    "    drug_names = smiles[:, 0].astype(str)\n",
    "    drug_cids = smiles[:, 1].astype(int)\n",
    "    smiles = [string2smiles_list(smiles[i, 2]) for i in range(count)]\n",
    "    \n",
    "    canonical = smiles_to_onehot(smiles, c_chars, c_length)\n",
    "    \n",
    "    save_dict = {}\n",
    "    save_dict[\"drug_names\"] = drug_names\n",
    "    save_dict[\"drug_cids\"] = drug_cids\n",
    "    save_dict[\"canonical\"] = canonical\n",
    "    save_dict[\"c_chars\"] = c_chars\n",
    "\n",
    "#     print \"drug onehot smiles data:\"\n",
    "#     print drug_names.shape\n",
    "#     print drug_cids.shape\n",
    "#     print canonical.shape\n",
    "\n",
    "#     np.save(folder + \"drug_onehot_smiles.npy\", save_dict)\n",
    "#     print \"finish saving drug onehot smiles data:\"\n",
    "    return drug_names, drug_cids, canonical\n",
    "\n",
    "\"\"\"\n",
    "The following part will prepare the mutation features for the cell.\n",
    "\"\"\"\n",
    "\n",
    "def save_cell_mut_matrix():\n",
    "    f = open(folder + \"PANCANCER_Genetic_feature_Tue Oct 31 03_00_35 2017.csv\")\n",
    "    reader = csv.reader(f)\n",
    "    reader.next()\n",
    "    cell_dict = {}\n",
    "    mut_dict = {}\n",
    "\n",
    "    matrix_list = []\n",
    "    organ1_dict = {}\n",
    "    organ2_dict = {}\n",
    "    for item in reader:\n",
    "        cell = item[0]\n",
    "        mut = item[5]\n",
    "        organ1_dict[cell] = item[2]\n",
    "        organ2_dict[cell] = item[3]\n",
    "        is_mutated = int(item[6])\n",
    "        if cell in cell_dict:\n",
    "            row = cell_dict[cell]\n",
    "        else:\n",
    "            row = len(cell_dict)\n",
    "            cell_dict[cell] = row\n",
    "        if mut in mut_dict:\n",
    "            col = mut_dict[mut]\n",
    "        else:\n",
    "            col = len(mut_dict)\n",
    "            mut_dict[mut] = col\n",
    "        matrix_list.append((row, col, is_mutated))\n",
    "    \n",
    "    matrix = np.ones(shape=(len(cell_dict), len(mut_dict)), dtype=np.float32)\n",
    "    matrix = matrix * -1\n",
    "    for item in matrix_list:\n",
    "        matrix[item[0], item[1]] = item[2]\n",
    "\n",
    "    feature_num = [len(filter(lambda x: x >=0, list(matrix[i, :]))) for i in range(len(cell_dict))]\n",
    "    indics = [i for i in range(len(feature_num)) if feature_num[i]==735]\n",
    "    matrix = matrix[indics, :]\n",
    "\n",
    "    inv_cell_dict = {v:k for k,v in cell_dict.iteritems()}\n",
    "    all_names = [inv_cell_dict[i] for i in range(len(inv_cell_dict))]\n",
    "    cell_names = np.array([all_names[i] for i in indics])\n",
    "\n",
    "    inv_mut_dict = {v:k for k,v in mut_dict.iteritems()}\n",
    "    mut_names = np.array([inv_mut_dict[i] for i in range(len(inv_mut_dict))])\n",
    "    \n",
    "    desc1 = []\n",
    "    desc2 = []\n",
    "    for i in range(cell_names.shape[0]):\n",
    "        desc1.append(organ1_dict[cell_names[i]])\n",
    "        desc2.append(organ2_dict[cell_names[i]])\n",
    "    desc1 = np.array(desc1)\n",
    "    desc2 = np.array(desc2)\n",
    "\n",
    "    save_dict = {}\n",
    "    save_dict[\"cell_mut\"] = matrix\n",
    "    save_dict[\"cell_names\"] = cell_names\n",
    "    save_dict[\"mut_names\"] = mut_names\n",
    "    save_dict[\"desc1\"] = desc1\n",
    "    save_dict[\"desc2\"] = desc2\n",
    "\n",
    "#     print \"cell mut data:\"\n",
    "#     print len(all_names)    \n",
    "#     print cell_names.shape\n",
    "#     print mut_names.shape\n",
    "#     print matrix.shape\n",
    "#     np.save(folder + \"cell_mut_matrix.npy\", save_dict)\n",
    "#     print \"finish saving cell mut data:\"\n",
    "\n",
    "    return matrix, cell_names, mut_names\n",
    "\n",
    "#save_cell_mut_matrix()\n",
    "#exit()\n",
    "\"\"\"\n",
    "This part is used to extract the drug - cell interaction strength. it contains IC50, AUC, Max conc, RMSE, Z_score\n",
    "\n",
    "\"\"\"\n",
    "\n",
    "def save_drug_cell_matrix():\n",
    "    f = open(folder + \"PANCANCER_IC_Tue Oct 31 02_59_53 2017.csv\")\n",
    "    reader = csv.reader(f)\n",
    "    reader.next()\n",
    "\n",
    "    drug_dict = {}\n",
    "    cell_dict = {}\n",
    "    matrix_list = []\n",
    "\n",
    "    for item in reader:\n",
    "        drug = item[0]\n",
    "        cell = item[2]\n",
    "        \n",
    "        if drug in drug_dict:\n",
    "            row = drug_dict[drug]\n",
    "        else:\n",
    "            row = len(drug_dict)\n",
    "            drug_dict[drug] = row\n",
    "        if cell in cell_dict:\n",
    "            col = cell_dict[cell]\n",
    "        else:\n",
    "            col = len(cell_dict)\n",
    "            cell_dict[cell] = col\n",
    "        \n",
    "        matrix_list.append((row, col, item[8], item[9], item[10], item[11], item[12]))\n",
    "        \n",
    "    existance = np.zeros(shape=(len(drug_dict), len(cell_dict)), dtype=np.int32)\n",
    "    matrix = np.zeros(shape=(len(drug_dict), len(cell_dict), 6), dtype=np.float32)\n",
    "    for item in matrix_list:\n",
    "        existance[item[0], item[1]] = 1\n",
    "        matrix[item[0], item[1], 0] = 1 / (1 + pow(math.exp(float(item[2])), -0.1))\n",
    "        matrix[item[0], item[1], 1] = float(item[3])\n",
    "        matrix[item[0], item[1], 2] = float(item[4])\n",
    "        matrix[item[0], item[1], 3] = float(item[5])\n",
    "        matrix[item[0], item[1], 4] = float(item[6])\n",
    "        matrix[item[0], item[1], 5] = math.exp(float(item[2]))\n",
    "\n",
    "    \n",
    "    inv_drug_dict = {v:k for k,v in drug_dict.iteritems()}\n",
    "    inv_cell_dict = {v:k for k,v in cell_dict.iteritems()}\n",
    "    \n",
    "    drug_names, drug_cids, canonical = save_drug_smiles_onehot()\n",
    "    cell_mut_matrix, cell_names, mut_names = save_cell_mut_matrix()\n",
    "    \n",
    "    drug_ids = [drug_dict[i] for i in drug_names]\n",
    "    cell_ids = [cell_dict[i] for i in cell_names]\n",
    "    sub_matrix = matrix[drug_ids, :][:, cell_ids]\n",
    "    existance = existance[drug_ids, :][:, cell_ids]\n",
    "    \n",
    "    row, col = np.where(existance > 0)\n",
    "    positions = np.array(zip(row, col))\n",
    "   \n",
    "#     print positions.shape\n",
    "\n",
    "    save_dict = {}\n",
    "    save_dict[\"drug_names\"] = drug_names\n",
    "    save_dict[\"cell_names\"] = cell_names\n",
    "    save_dict[\"positions\"] = positions\n",
    "    save_dict[\"IC50\"] = sub_matrix[:, :, 0]\n",
    "    save_dict[\"AUC\"] = sub_matrix[:, :, 1]\n",
    "    save_dict[\"Max_conc\"] = sub_matrix[:, :, 2]\n",
    "    save_dict[\"RMSE\"] = sub_matrix[:, :, 3]\n",
    "    save_dict[\"Z_score\"] = sub_matrix[:, :, 4]\n",
    "    save_dict[\"raw_ic50\"] = sub_matrix[:, :, 5]\n",
    "\n",
    "#     print \"drug cell interaction data:\"\n",
    "#     print drug_names.shape\n",
    "#     print cell_names.shape\n",
    "#     print sub_matrix.shape\n",
    "#     print matrix.shape\n",
    "   \n",
    "#     np.save(folder + \"drug_cell_interaction.npy\", save_dict)\n",
    "#     print \"finish saving drug cell interaction data:\"\n",
    "    return sub_matrix\n",
    "    \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "9541c9a7",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_594759/2026639199.py:133: DeprecationWarning: `np.str` is a deprecated alias for the builtin `str`. To silence this warning, use `str` by itself. Doing this will not modify any behavior and is safe. If you specifically wanted the numpy scalar type, use `np.str_` here.\n",
      "Deprecated in NumPy 1.20; for more details and guidance: https://numpy.org/devdocs/release/1.20.0-notes.html#deprecations\n",
      "  smiles = np.array(list(reader), dtype=np.str)\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "array([['SNX-2112', '24772860',\n",
       "        'CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C',\n",
       "        'CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C'],\n",
       "       ['TPCA-1', '9903786', 'C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F',\n",
       "        'C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F'],\n",
       "       ['Quizartinib', '24889392',\n",
       "        'CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3',\n",
       "        'CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3'],\n",
       "       ['Tubastatin A', '49850262',\n",
       "        'CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO',\n",
       "        'CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO'],\n",
       "       ['Trametinib', '11707110',\n",
       "        'CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC(=CC=C4)NC(=O)C)C5CC5',\n",
       "        'CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC(=CC=C4)NC(=O)C)C5CC5'],\n",
       "       ['CAY10603', '24951314',\n",
       "        'CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO',\n",
       "        'CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO'],\n",
       "       ['GSK1070916', '46885626',\n",
       "        'CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC(=CC=C5)CN(C)C',\n",
       "        'CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC(=CC=C5)CN(C)C'],\n",
       "       ['NG-25', '53340664',\n",
       "        'CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F',\n",
       "        'CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F'],\n",
       "       ['Bicalutamide', '2375',\n",
       "        'CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O',\n",
       "        'CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O'],\n",
       "       ['Rapamycin', '5284616',\n",
       "        'CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC',\n",
       "        'C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC'],\n",
       "       ['NSC-207895', '42640',\n",
       "        'CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]',\n",
       "        'CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]'],\n",
       "       ['Zibotentan', '9910224',\n",
       "        'CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4',\n",
       "        'CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4'],\n",
       "       ['Doramapimod', '156422',\n",
       "        'CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5',\n",
       "        'CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5'],\n",
       "       ['Saracatinib', '10302451',\n",
       "        'CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6',\n",
       "        'CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6'],\n",
       "       ['WZ3105', '42628507',\n",
       "        'CC(C)N1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)NC(=O)C=C)NC4CCC(CC4)N(C)C',\n",
       "        'CC(C)N1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)NC(=O)C=C)NC4CCC(CC4)N(C)C'],\n",
       "       ['Linifanib', '11485656',\n",
       "        'CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N',\n",
       "        'CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N'],\n",
       "       ['BMS-509744', '11467730',\n",
       "        'CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C',\n",
       "        'CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C'],\n",
       "       ['KU-55933', '5278396',\n",
       "        'C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4',\n",
       "        'C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4'],\n",
       "       ['FH535', '3463933',\n",
       "        'CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl',\n",
       "        'CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl'],\n",
       "       ['ZM447439', '9914412',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5'],\n",
       "       ['Docetaxel', '148124',\n",
       "        'CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O',\n",
       "        'CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O'],\n",
       "       ['AICA Ribonucleotide', '65110',\n",
       "        'C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N',\n",
       "        'C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N'],\n",
       "       ['BMS-754807', '24785538',\n",
       "        'CC1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F',\n",
       "        'C[C@]1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F'],\n",
       "       ['PF-4708671', '51371303',\n",
       "        'CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F',\n",
       "        'CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F'],\n",
       "       ['STF-62247', '704473', 'CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3',\n",
       "        'CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3'],\n",
       "       ['GW-2580', '11617559',\n",
       "        'COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC',\n",
       "        'COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC'],\n",
       "       ['YK-4-279', '44632017',\n",
       "        'COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O',\n",
       "        'COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O'],\n",
       "       ['Fedratinib', '16722836',\n",
       "        'CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4',\n",
       "        'CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4'],\n",
       "       ['GSK690693', '16725726',\n",
       "        'CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N',\n",
       "        'CCN1C2=C(C(=NC=C2OC[C@H]3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N'],\n",
       "       ['PLX-4720', '24180719',\n",
       "        'CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)Cl)F',\n",
       "        'CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)Cl)F'],\n",
       "       ['Ponatinib', '24826799',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5'],\n",
       "       ['Shikonin', '479503',\n",
       "        'CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C',\n",
       "        'CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C'],\n",
       "       ['Rucaparib', '9931954',\n",
       "        'CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F',\n",
       "        'CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F'],\n",
       "       ['IPA-3', '521106',\n",
       "        'C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O',\n",
       "        'C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O'],\n",
       "       ['OSI-027', '44224160',\n",
       "        'COC1=CC=CC2=CC(=C3C4=C(N=CNN4C(=N3)C5CCC(CC5)C(=O)O)N)N=C21',\n",
       "        'COC1=CC=CC2=C/C(=C/3\\\\C4=C(N=CNN4C(=N3)C5CCC(CC5)C(=O)O)N)/N=C21'],\n",
       "       ['HG6-64-1', '53302361',\n",
       "        'CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)C=CC4=CN=C5C(=C4OC)C=CN5)C(F)(F)F',\n",
       "        'CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)/C=C/C4=CN=C5C(=C4OC)C=CN5)C(F)(F)F'],\n",
       "       ['Elesclomol', '300471',\n",
       "        'CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2',\n",
       "        'CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2'],\n",
       "       ['CUDC-101', '24756910',\n",
       "        'COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO',\n",
       "        'COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO'],\n",
       "       ['(5Z)-7-Oxozeaenol', '9863776',\n",
       "        'CC1CC=CC(=O)C(C(CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O',\n",
       "        'C[C@H]1C/C=C\\\\C(=O)[C@H]([C@H](C/C=C/C2=CC(=CC(=C2C(=O)O1)O)OC)O)O'],\n",
       "       ['Temsirolimus', '6918289',\n",
       "        'CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC',\n",
       "        'C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC'],\n",
       "       ['Mitomycin-C', '5746',\n",
       "        'CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N',\n",
       "        'CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N'],\n",
       "       ['Selumetinib', '10127622',\n",
       "        'CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO',\n",
       "        'CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO'],\n",
       "       ['AZD6482', '44137675',\n",
       "        'CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3C(=O)O)N4CCOCC4',\n",
       "        'CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)NC3=CC=CC=C3C(=O)O)N4CCOCC4'],\n",
       "       ['AZ628', '11676786',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C'],\n",
       "       ['Temozolomide', '5394', 'CN1C(=O)N2C=NC(=C2N=N1)C(=O)N',\n",
       "        'CN1C(=O)N2C=NC(=C2N=N1)C(=O)N'],\n",
       "       ['XMD8-92', '46843772',\n",
       "        'CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C',\n",
       "        'CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C'],\n",
       "       ['A-443654', '10172943',\n",
       "        'CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N',\n",
       "        'CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N'],\n",
       "       ['Cyclopamine', '442972',\n",
       "        'CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1',\n",
       "        'C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1'],\n",
       "       ['WH-4-023', '11844351',\n",
       "        'CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C',\n",
       "        'CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C'],\n",
       "       ['NVP-BHG712', '16747388',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=C3C=NN4C)C5=CN=CC=C5',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=C3C=NN4C)C5=CN=CC=C5'],\n",
       "       ['Tretinoin', '444795',\n",
       "        'CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C',\n",
       "        'CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C'],\n",
       "       ['CMK', '16663089',\n",
       "        'CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCO)C(=O)CCl',\n",
       "        'CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCO)C(=O)CCl'],\n",
       "       ['FMK', '644243',\n",
       "        'CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCO)C(=O)CF',\n",
       "        'CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCO)C(=O)CF'],\n",
       "       ['Ruxolitinib', '25126798',\n",
       "        'C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3',\n",
       "        'C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3'],\n",
       "       ['GW441756', '9943465',\n",
       "        'CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O',\n",
       "        'CN1C=C(C2=CC=CC=C21)/C=C\\\\3/C4=C(C=CC=N4)NC3=O'],\n",
       "       ['AS601245', '10109823',\n",
       "        'C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4',\n",
       "        'C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4'],\n",
       "       ['Embelin', '3218', 'CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O',\n",
       "        'CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O'],\n",
       "       ['BMS-536924', '11353973',\n",
       "        'CC1=CC(=CC2=C1NC(=C3C(=CC=NC3=O)NCC(C4=CC(=CC=C4)Cl)O)N2)N5CCOCC5',\n",
       "        'CC1=CC(=CC2=C1N/C(=C\\\\3/C(=CC=NC3=O)NC[C@H](C4=CC(=CC=C4)Cl)O)/N2)N5CCOCC5'],\n",
       "       ['GSK1904529A', '25124816',\n",
       "        'CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F',\n",
       "        'CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F'],\n",
       "       ['UNC1215', '57339144',\n",
       "        'C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6',\n",
       "        'C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6'],\n",
       "       ['SGC0946', '56962337',\n",
       "        'CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=C(C4=C3N=CN=C4N)Br)O)O',\n",
       "        'CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C3N=CN=C4N)Br)O)O'],\n",
       "       ['CGP-60474', '644215',\n",
       "        'C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO',\n",
       "        'C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO'],\n",
       "       ['LFM-A13', '54676905', 'CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O',\n",
       "        'C/C(=C(\\\\C#N)/C(=O)NC1=C(C=CC(=C1)Br)Br)/O'],\n",
       "       ['PD0325901', '9826528',\n",
       "        'C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O',\n",
       "        'C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O'],\n",
       "       ['PHA-665752', '10461815',\n",
       "        'CC1=C(NC(=C1C(=O)N2CCCC2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O',\n",
       "        'CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\\\\4/C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O'],\n",
       "       ['S-Trityl-L-cysteine', '76044',\n",
       "        'C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)N',\n",
       "        'C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N'],\n",
       "       ['Palbociclib', '5330286',\n",
       "        'CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C',\n",
       "        'CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C'],\n",
       "       ['Pevonedistat', '16720766',\n",
       "        'C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N',\n",
       "        'C1CC2=CC=CC=C2[C@H]1NC3=NC=NC4=C3C=CN4[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N'],\n",
       "       ['CCT-018159', '5327091',\n",
       "        'CCC1=CC(=C2C(=C(NN2)C)C3=CC4=C(C=C3)OCCO4)C(=O)C=C1O',\n",
       "        'CCC1=C/C(=C/2\\\\C(=C(NN2)C)C3=CC4=C(C=C3)OCCO4)/C(=O)C=C1O'],\n",
       "       ['Gefitinib', '123631',\n",
       "        'COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4',\n",
       "        'COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4'],\n",
       "       ['PAC-1', '6851947',\n",
       "        'C=CCC1=CC=CC(=CNNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)C1=O',\n",
       "        'C=CCC1=CC=C/C(=C/NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)/C1=O'],\n",
       "       ['NVP-TAE684', '16038120',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC'],\n",
       "       ['SB590885', '11465183',\n",
       "        'CN(C)CCOC1=CC=C(C=C1)C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2',\n",
       "        'CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\\\\C=CC4=C(CCC4=C3)N=O)/C(=C5C=CNC=C5)N2'],\n",
       "       ['Paclitaxel', '36314',\n",
       "        'CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C',\n",
       "        'CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C'],\n",
       "       ['NSC-87877', '5459322',\n",
       "        'C1=CC2=C(C(=O)C(=NNC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)C=C2S(=O)(=O)O)N=C1',\n",
       "        'C1=CC2=C(C(=O)/C(=N/NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)/C=C2S(=O)(=O)O)N=C1'],\n",
       "       ['Navitoclax', '24978538',\n",
       "        'CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C',\n",
       "        'CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C'],\n",
       "       ['BI-2536', '11364421',\n",
       "        'CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C',\n",
       "        'CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C'],\n",
       "       ['QS11', '42623900',\n",
       "        'C1CC2=C(C1)C=C(C=C2)OC3=NC4=C(C(=N3)NC(CC5=CC=CC=C5)CO)N=CN4CC6=CC=C(C=C6)C7=CC=CC=C7',\n",
       "        'C1CC2=C(C1)C=C(C=C2)OC3=NC4=C(C(=N3)N[C@@H](CC5=CC=CC=C5)CO)N=CN4CC6=CC=C(C=C6)C7=CC=CC=C7'],\n",
       "       ['Bleomycin', '5360373',\n",
       "        'CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O',\n",
       "        'CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O'],\n",
       "       ['MPS-1-IN-1', '25195352',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC'],\n",
       "       ['FR-180204', '11493598',\n",
       "        'C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N',\n",
       "        'C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N'],\n",
       "       ['Amuvatinib', '11282283',\n",
       "        'C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6',\n",
       "        'C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6'],\n",
       "       ['Seliciclib', '160355',\n",
       "        'CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)N=CN2C(C)C',\n",
       "        'CC[C@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)N=CN2C(C)C'],\n",
       "       ['VX-11e', '11634725',\n",
       "        'CC1=CN=C(N=C1C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl',\n",
       "        'CC1=CN=C(N=C1C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl'],\n",
       "       ['Serdemetan', '11609586',\n",
       "        'C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=C(C=C3)NC4=CC=NC=C4',\n",
       "        'C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=C(C=C3)NC4=CC=NC=C4'],\n",
       "       ['Pyrimethamine', '4993', 'CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl',\n",
       "        'CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl'],\n",
       "       ['Sorafenib', '216239',\n",
       "        'CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F',\n",
       "        'CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F'],\n",
       "       ['Motesanib', '11667893',\n",
       "        'CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C',\n",
       "        'CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C'],\n",
       "       ['GSK650394', '25022668',\n",
       "        'C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=NC=C(C=C34)C5=CC=CC=C5)C(=O)O',\n",
       "        'C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=NC=C(C=C34)C5=CC=CC=C5)C(=O)O'],\n",
       "       ['Pelitinib', '6445562',\n",
       "        'CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C',\n",
       "        'CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C'],\n",
       "       ['KIN001-266', '44143370',\n",
       "        'CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC(=C4C(=C3)C(=C(C=N4)C#N)NC5=CC(=C(C=C5)F)Cl)Cl',\n",
       "        'CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC(=C4C(=C3)C(=C(C=N4)C#N)NC5=CC(=C(C=C5)F)Cl)Cl'],\n",
       "       ['BX-912', '11754511',\n",
       "        'C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br',\n",
       "        'C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br'],\n",
       "       ['YM201636', '9956222',\n",
       "        'C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N',\n",
       "        'C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N'],\n",
       "       ['KIN001-260', '10451420',\n",
       "        'C1CC1COC2=CC=CC(=O)C2=C3C=C(C(=C(N3)N)C#N)C4CCNCC4',\n",
       "        'C1CC1COC\\\\2=CC=CC(=O)/C2=C\\\\3/C=C(C(=C(N3)N)C#N)C4CCNCC4'],\n",
       "       ['CCT007093', '2314623', 'C1CC(=CC2=CC=CS2)C(=O)C1=CC3=CC=CS3',\n",
       "        'C1/C(=C\\\\C2=CC=CS2)/C(=O)/C(=C/C3=CC=CS3)/C1'],\n",
       "       ['SL0101', '10459196',\n",
       "        'CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C',\n",
       "        'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C'],\n",
       "       ['DMOG', '560326', 'COC(=O)CNC(=O)C(=O)OC',\n",
       "        'COC(=O)CNC(=O)C(=O)OC'],\n",
       "       ['Tamoxifen', '2733526',\n",
       "        'CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3',\n",
       "        'CC/C(=C(\\\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3'],\n",
       "       ['Gemcitabine', '60750', 'C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F',\n",
       "        'C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F'],\n",
       "       ['SB216763', '176158',\n",
       "        'CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl',\n",
       "        'CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl'],\n",
       "       ['Masitinib', '10074640',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5'],\n",
       "       ['JNK Inhibitor VIII', '11624601',\n",
       "        'CCOC1=C(C(=CC(=N1)NC(=O)CC2=C(C=CC(=C2)OC)OC)N)C#N',\n",
       "        'CCOC1=C(C(=CC(=N1)NC(=O)CC2=C(C=CC(=C2)OC)OC)N)C#N'],\n",
       "       ['Imatinib', '5291',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5',\n",
       "        'CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5'],\n",
       "       ['GSK269962A', '16095342',\n",
       "        'CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6',\n",
       "        'CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6'],\n",
       "       ['QL-XII-47', '71748056',\n",
       "        'CN1C=C(C=N1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC6=C(CCN6C(=O)C=C)C=C5',\n",
       "        'CN1C=C(C=N1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC6=C(CCN6C(=O)C=C)C=C5'],\n",
       "       ['Methotrexate', '126941',\n",
       "        'CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O',\n",
       "        'CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O'],\n",
       "       ['BIX02189', '46931012',\n",
       "        'CN(C)CC1=CC(=CC=C1)NC(=C2C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)C4=CC=CC=C4',\n",
       "        'CN(C)CC1=CC(=CC=C1)N/C(=C\\\\2/C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)/C4=CC=CC=C4'],\n",
       "       ['EHT-1864', '9938202',\n",
       "        'C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F.Cl.Cl',\n",
       "        'C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F.Cl.Cl'],\n",
       "       ['AR-42', '6918848',\n",
       "        'CC(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NO',\n",
       "        'CC(C)[C@@H](C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NO'],\n",
       "       ['Selisistat', '5113032',\n",
       "        'C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N',\n",
       "        'C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N'],\n",
       "       ['Veliparib', '11960529', 'CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N',\n",
       "        'C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N'],\n",
       "       ['681640', '681640', 'C1CCC(CC1)NC(=O)NCC2CCCO2',\n",
       "        'C1CCC(CC1)NC(=O)NC[C@H]2CCCO2'],\n",
       "       ['VX-702', '10341154',\n",
       "        'C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F',\n",
       "        'C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F'],\n",
       "       ['GW843682X', '9826308',\n",
       "        'COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC',\n",
       "        'COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC'],\n",
       "       ['5-Fluorouracil', '3385', 'C1=C(C(=O)NC(=O)N1)F',\n",
       "        'C1=C(C(=O)NC(=O)N1)F'],\n",
       "       ['Afatinib', '10184653',\n",
       "        'CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4',\n",
       "        'CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4'],\n",
       "       ['ZSTK474', '11647372',\n",
       "        'C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5',\n",
       "        'C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5'],\n",
       "       ['Bosutinib', '5328940',\n",
       "        'CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC',\n",
       "        'CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC'],\n",
       "       ['Y-39983', '11507964',\n",
       "        'CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N.Cl',\n",
       "        'C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N.Cl'],\n",
       "       ['Obatoclax Mesylate', '16681698',\n",
       "        'CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O',\n",
       "        'CC1=CC(=C(N1)/C=C\\\\2/C(=C/C(=C/3\\\\C=C4C=CC=CC4=N3)/N2)OC)C.CS(=O)(=O)O'],\n",
       "       ['T0901317', '447912',\n",
       "        'C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O',\n",
       "        'C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O'],\n",
       "       ['KIN001-270', '66577006',\n",
       "        'CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C',\n",
       "        'CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C'],\n",
       "       ['A-770041', '9549184',\n",
       "        'CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)C(=NC=N4)N',\n",
       "        'CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)C(=NC=N4)N'],\n",
       "       ['BAY-61-3606', '11784504',\n",
       "        'COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl.Cl',\n",
       "        'COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl.Cl'],\n",
       "       ['Dasatinib', '3062316',\n",
       "        'CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C',\n",
       "        'CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C'],\n",
       "       ['BMS-345541', '9926054',\n",
       "        'CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl',\n",
       "        'CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl'],\n",
       "       ['Etoposide', '36462',\n",
       "        'CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O',\n",
       "        'C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O'],\n",
       "       ['Dacinostat', '6445533',\n",
       "        'C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO',\n",
       "        'C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)/C=C/C(=O)NO'],\n",
       "       ['NU7441', '11327430',\n",
       "        'C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56',\n",
       "        'C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56'],\n",
       "       ['Dactolisib', '11977753',\n",
       "        'CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5',\n",
       "        'CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5'],\n",
       "       ['Talazoparib', '44819241',\n",
       "        'CN1C(=NC=N1)C2C(N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F',\n",
       "        'CN1C(=NC=N1)[C@@H]2[C@H](N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F'],\n",
       "       ['HG-5-88-01', '25226117',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC(=C2Cl)N)NC3=C(C=C(C=C3)N4CCC(CC4)C(=O)N)OC',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC(=C2Cl)N)NC3=C(C=C(C=C3)N4CCC(CC4)C(=O)N)OC'],\n",
       "       ['PFI-1', '71271629',\n",
       "        'CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O',\n",
       "        'CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O'],\n",
       "       ['CI-1040', '6918454',\n",
       "        'C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl',\n",
       "        'C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl'],\n",
       "       ['Entinostat', '4261',\n",
       "        'C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3',\n",
       "        'C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3'],\n",
       "       ['JQ1', '46907787',\n",
       "        'CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C',\n",
       "        'CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C'],\n",
       "       ['Alectinib', '49806720',\n",
       "        'CCC1=C(C=C2C(=C1)C(=O)C3=C(C2(C)C)NC4=C3C=CC(=C4)C#N)N5CCC(CC5)N6CCOCC6',\n",
       "        'CCC1=C(C=C2C(=C1)C(=O)C3=C(C2(C)C)NC4=C3C=CC(=C4)C#N)N5CCC(CC5)N6CCOCC6'],\n",
       "       ['Vinorelbine ', '5311497',\n",
       "        'CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC',\n",
       "        'CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC'],\n",
       "       ['NPK76-II-72-1', '46843648',\n",
       "        'CC1CC(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C',\n",
       "        'CC1CC(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C'],\n",
       "       ['TW 37', '11455910',\n",
       "        'CC(C)C1=CC=CC=C1CC2=C(C(=C(C(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C)O)O)O',\n",
       "        'CC(C)C1=CC=CC=C1CC2=C(C(=C(C(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C)O)O)O'],\n",
       "       ['Thapsigargin', '446378',\n",
       "        'CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O',\n",
       "        'CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\\\\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O'],\n",
       "       ['Bexarotene', '82146',\n",
       "        'CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C',\n",
       "        'CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C'],\n",
       "       ['Lapatinib', '208908',\n",
       "        'CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl',\n",
       "        'CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl'],\n",
       "       ['Bryostatin 1', '5280757',\n",
       "        'CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O',\n",
       "        'CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O'],\n",
       "       ['GSK429286A', '11373846',\n",
       "        'CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F',\n",
       "        'CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F'],\n",
       "       ['Pictilisib', '17755052',\n",
       "        'CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6',\n",
       "        'CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6'],\n",
       "       ['Doxorubicin', '31703',\n",
       "        'CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O',\n",
       "        'C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O'],\n",
       "       ['KIN001-244', '49766501',\n",
       "        'C1=CC=C(C=C1)C(COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F',\n",
       "        'C1=CC=C(C=C1)[C@H](COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F'],\n",
       "       ['AT-7519', '11338033',\n",
       "        'C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl',\n",
       "        'C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl'],\n",
       "       ['Enzastaurin', '176167',\n",
       "        'CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7',\n",
       "        'CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7'],\n",
       "       ['IOX2', '54685215',\n",
       "        'C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O',\n",
       "        'C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O'],\n",
       "       ['FTI-277', '3005532',\n",
       "        'COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2',\n",
       "        'COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2'],\n",
       "       ['CX-5461', '25257557',\n",
       "        'CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C',\n",
       "        'CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C'],\n",
       "       ['AZD7762', '11152667',\n",
       "        'C1CC(CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N',\n",
       "        'C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N'],\n",
       "       ['Daporinad', '6914657',\n",
       "        'C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3',\n",
       "        'C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3'],\n",
       "       ['Phenformin', '8249', 'C1=CC=C(C=C1)CCN=C(N)N=C(N)N',\n",
       "        'C1=CC=C(C=C1)CCN=C(N)N=C(N)N'],\n",
       "       ['Epothilone B', '448013',\n",
       "        'CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C',\n",
       "        'C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C'],\n",
       "       ['Dabrafenib', '44462760',\n",
       "        'CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F',\n",
       "        'CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F'],\n",
       "       ['MG-132', '462382',\n",
       "        'CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1',\n",
       "        'CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1'],\n",
       "       ['Vinblastine', '241903',\n",
       "        'CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O',\n",
       "        'CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O'],\n",
       "       ['Refametinib', '44182295',\n",
       "        'COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F',\n",
       "        'COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)NC3=C(C=C(C=C3)I)F)F)F'],\n",
       "       ['Tivozanib', '9911830',\n",
       "        'CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl',\n",
       "        'CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl'],\n",
       "       ['Avagacestat', '46883536',\n",
       "        'C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)C(CCC(F)(F)F)C(=O)N)Cl',\n",
       "        'C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl'],\n",
       "       ['OSU-03012', '10027278',\n",
       "        'C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F',\n",
       "        'C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F'],\n",
       "       ['Z-LLNle-CHO', '16760646',\n",
       "        'CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1',\n",
       "        'CCCCC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCC1=CC=CC=C1'],\n",
       "       ['SN-38', '104842',\n",
       "        'CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O',\n",
       "        'CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O'],\n",
       "       ['Erlotinib', '176870',\n",
       "        'COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC',\n",
       "        'COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC'],\n",
       "       ['Olaparib', '23725625',\n",
       "        'C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F',\n",
       "        'C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F'],\n",
       "       ['Nilotinib', '644241',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5',\n",
       "        'CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5'],\n",
       "       ['Tanespimycin', '6505803',\n",
       "        'CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC',\n",
       "        'C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\\\C=C(\\\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\\\C)C)O)OC'],\n",
       "       ['Vorinostat', '5311', 'C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO',\n",
       "        'C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO'],\n",
       "       ['UNC0638', '46224516',\n",
       "        'CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5',\n",
       "        'CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5'],\n",
       "       ['Cabozantinib', '25102847',\n",
       "        'COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F',\n",
       "        'COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F'],\n",
       "       ['CP466722', '44551660',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC'],\n",
       "       ['SB-505124', '9858940',\n",
       "        'CC1=CC=CC(=N1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4',\n",
       "        'CC1=CC=CC(=N1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4'],\n",
       "       ['PIK-93', '6852167',\n",
       "        'CC1=C(SC(=N1)NC(=O)C)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCCO',\n",
       "        'CC1=C(SC(=N1)NC(=O)C)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCCO'],\n",
       "       ['Linsitinib', '11640390',\n",
       "        'CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O',\n",
       "        'CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O'],\n",
       "       ['PF-562271', '11713159',\n",
       "        'CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C',\n",
       "        'CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C'],\n",
       "       ['CHIR-99021', '9956119',\n",
       "        'CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N',\n",
       "        'CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N'],\n",
       "       ['CP724714', '9874913',\n",
       "        'CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C',\n",
       "        'CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)/C=C/CNC(=O)COC)C'],\n",
       "       ['I-BET-762', '46943432',\n",
       "        'CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C',\n",
       "        'CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C'],\n",
       "       ['Tipifarnib', '159324',\n",
       "        'CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N',\n",
       "        'CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N'],\n",
       "       ['HG-5-113-01', '25226483',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=NC=C(C=C4)C(=O)NC',\n",
       "        'CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=NC=C(C=C4)C(=O)NC'],\n",
       "       ['Axitinib', '6450551',\n",
       "        'CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4',\n",
       "        'CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4'],\n",
       "       ['Piperlongumine', '637858',\n",
       "        'COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O',\n",
       "        'COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O'],\n",
       "       ['CGP-082996', '24825971',\n",
       "        'CCNC1=NC(=NC(=C1)NC2CCC(CC2)O)NC3=CC4=C(C=C3)N(C=C4)CC5=CC=CC=C5',\n",
       "        'CCNC1=NC(=NC(=C1)NC2CCC(CC2)O)NC3=CC4=C(C=C3)N(C=C4)CC5=CC=CC=C5'],\n",
       "       ['PD173074', '1401',\n",
       "        'CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C',\n",
       "        'CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C'],\n",
       "       ['WHI-P97', '3796',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC',\n",
       "        'COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC'],\n",
       "       ['Omipalisib', '25167777',\n",
       "        'COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F',\n",
       "        'COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F'],\n",
       "       ['GSK319347A', '11626927',\n",
       "        'COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C#N)OCC4=CC=CC=C4S(=O)(=O)C)OC',\n",
       "        'COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C#N)OCC4=CC=CC=C4S(=O)(=O)C)OC'],\n",
       "       ['AZD8055', '25262965',\n",
       "        'CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C',\n",
       "        'C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C'],\n",
       "       ['WIKI4', '2984337',\n",
       "        'COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6',\n",
       "        'COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6'],\n",
       "       ['AKT inhibitor VIII', '10196499',\n",
       "        'C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=CC7=C(C=C6N=C5C8=CC=CC=C8)N=CN7',\n",
       "        'C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=CC7=C(C=C6N=C5C8=CC=CC=C8)N=CN7'],\n",
       "       ['TAK-715', '9952773',\n",
       "        'CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)C',\n",
       "        'CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)C'],\n",
       "       ['Lenalidomide', '216326',\n",
       "        'C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N',\n",
       "        'C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N'],\n",
       "       ['XAV939', '2726824', 'C1CSCC2=C1NC(=NC2=O)C3=CC=C(C=C3)C(F)(F)F',\n",
       "        'C1CSCC2=C1NC(=NC2=O)C3=CC=C(C=C3)C(F)(F)F'],\n",
       "       ['AS605240', '5289247', 'C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3',\n",
       "        'C1=CC2=NC=CN=C2C=C1/C=C\\\\3/C(=O)NC(=O)S3'],\n",
       "       ['Ispinesib Mesylate', '6450816',\n",
       "        'CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C.CS(=O)(=O)O',\n",
       "        'CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C.CS(=O)(=O)O'],\n",
       "       ['TGX221', '9907093',\n",
       "        'CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4',\n",
       "        'CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4'],\n",
       "       ['JW-7-24-1', '69923936',\n",
       "        'COC1=CC(=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC(=C(C=C5)N6CCNCC6)C(F)(F)F)OC',\n",
       "        'COC1=CC(=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC(=C(C=C5)N6CCNCC6)C(F)(F)F)OC'],\n",
       "       ['JNK-9L', '25222038',\n",
       "        'C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)N6CCOCC6)F',\n",
       "        'C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)N6CCOCC6)F'],\n",
       "       ['Midostaurin', '9829523',\n",
       "        'CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC',\n",
       "        'C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC'],\n",
       "       ['GNF-2', '5311510',\n",
       "        'C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F',\n",
       "        'C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F'],\n",
       "       ['MK-2206', '24964624',\n",
       "        'C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N',\n",
       "        'C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N'],\n",
       "       ['OSI-930', '9868037',\n",
       "        'C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F',\n",
       "        'C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F'],\n",
       "       ['Idelalisib', '11625818',\n",
       "        'CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5',\n",
       "        'CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5'],\n",
       "       ['Belinostat', '6918638',\n",
       "        'C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO',\n",
       "        'C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO'],\n",
       "       ['Luminespib', '10096043',\n",
       "        'CCNC(=O)C1=C(C(=C2C=C(C(=CC2=O)O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4',\n",
       "        'CCNC(=O)C1=C(/C(=C/2\\\\C=C(C(=CC2=O)O)C(C)C)/ON1)C3=CC=C(C=C3)CN4CCOCC4'],\n",
       "       ['Parthenolide', '7251185',\n",
       "        'CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C',\n",
       "        'C/C/1=C\\\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C'],\n",
       "       ['Tozasertib', '5494449',\n",
       "        'CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5',\n",
       "        'CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5'],\n",
       "       ['Camptothecin', '24360',\n",
       "        'CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O',\n",
       "        'CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O'],\n",
       "       ['PHA-793887', '46191454',\n",
       "        'CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C',\n",
       "        'CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C'],\n",
       "       ['Crizotinib', '11626560',\n",
       "        'CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N',\n",
       "        'C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N'],\n",
       "       ['Cytarabine', '6253', 'C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O',\n",
       "        'C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O'],\n",
       "       ['Bortezomib', '387447',\n",
       "        'B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O',\n",
       "        'B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O'],\n",
       "       ['XMD8-85', '46844147',\n",
       "        'CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC',\n",
       "        'CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC'],\n",
       "       ['Salubrinal', '5717801',\n",
       "        'C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3',\n",
       "        'C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3'],\n",
       "       ['Sunitinib', '5329102',\n",
       "        'CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C',\n",
       "        'CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\\\2/C3=C(C=CC(=C3)F)NC2=O)C'],\n",
       "       ['RO-3306', '11631681',\n",
       "        'C1=CC2=C(C=CC(=C2)C=C3C(=O)N=C(S3)NCC4=CC=CS4)N=C1',\n",
       "        'C1=CC2=C(C=CC(=C2)/C=C\\\\3/C(=O)N=C(S3)NCC4=CC=CS4)N=C1'],\n",
       "       ['Sepantronium bromide', '11178236',\n",
       "        'CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]',\n",
       "        'CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]'],\n",
       "       ['Vismodegib', '24776445',\n",
       "        'CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl',\n",
       "        'CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl'],\n",
       "       ['PI-103', '9884685',\n",
       "        'C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O',\n",
       "        'C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O'],\n",
       "       ['Pazopanib', '10113978',\n",
       "        'CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N',\n",
       "        'CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N']],\n",
       "      dtype='<U228')"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = load_as_ndarray()\n",
    "smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "2784d068",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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'3', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '(', '=', 'C', '3', ')', 'Br', ')', 'O', ')', 'Br', ')', 'O', 'C'], ['C', 'O', 'C', '1', '=', 'C', '(', 'C', '=', 'C', '(', 'C', '=', 'N', '1', ')', 'C', '2', '=', 'C', 'C', '3', '=', 'C', '(', 'C', '=', 'C', 'N', '=', 'C', '3', 'C', '=', 'C', '2', ')', 'C', '4', '=', 'C', 'N', '=', 'N', 'C', '=', 'C', '4', ')', 'N', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'C', '5', '=', 'C', '(', 'C', '=', 'C', '(', 'C', '=', 'C', '5', ')', 'F', ')', 'F'], ['C', 'O', 'C', '1', '=', 'C', '(', 'C', '=', 'C', '2', 'C', '(', '=', 'C', '1', ')', 'N', '=', 'C', 'N', '2', 'C', '3', '=', 'C', 'C', '(', '=', 'C', '(', 'S', '3', ')', 'C', '#', 'N', ')', 'O', 'C', 'C', '4', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '4', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'C', ')', 'O', 'C'], ['C', 'C', '1', 'C', 'O', 'C', 'C', 'N', '1', 'C', '2', '=', 'N', 'C', '(', '=', 'N', 'C', '3', '=', 'C', '2', 'C', '=', 'C', 'C', '(', '=', 'N', '3', ')', 'C', '4', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '=', 'C', '4', ')', 'O', 'C', ')', 'C', 'O', ')', 'N', '5', 'C', 'C', 'O', 'C', 'C', '5', 'C'], ['C', 'O', 'C', '1', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'N', '2', 'C', '(', '=', 'N', 'N', '=', 'C', '2', 'S', 'C', 'C', 'C', 'N', '3', 'C', '(', '=', 'O', ')', 'C', '4', '=', 'C', 'C', '=', 'C', 'C', '5', '=', 'C', '4', 'C', '(', '=', 'C', 'C', '=', 'C', '5', ')', 'C', '3', '=', 'O', ')', 'C', '6', '=', 'C', 'C', '=', 'N', 'C', '=', 'C', '6'], ['C', '1', 'C', 'N', '(', 'C', 'C', 'C', '1', 'N', '2', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '3', 'N', 'C', '2', '=', 'O', ')', 'C', 'C', '4', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '4', ')', 'C', '5', '=', 'N', 'C', '6', '=', 'C', 'C', '7', '=', 'C', '(', 'C', '=', 'C', '6', 'N', '=', 'C', '5', 'C', '8', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '8', ')', 'N', '=', 'C', 'N', '7'], ['C', 'C', 'C', '1', '=', 'N', 'C', '(', '=', 'C', '(', 'S', '1', ')', 'C', '2', '=', 'C', 'C', '(', '=', 'N', 'C', '=', 'C', '2', ')', 'N', 'C', '(', '=', 'O', ')', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '3', ')', 'C', '4', '=', 'C', 'C', '(', '=', 'C', 'C', '=', 'C', '4', ')', 'C'], ['C', '1', 'C', 'C', '(', '=', 'O', ')', 'N', 'C', '(', '=', 'O', ')', 'C', '1', 'N', '2', 'C', 'C', '3', '=', 'C', '(', 'C', '2', '=', 'O', ')', 'C', '=', 'C', 'C', '=', 'C', '3', 'N'], ['C', '1', 'C', 'S', 'C', 'C', '2', '=', 'C', '1', 'N', 'C', '(', '=', 'N', 'C', '2', '=', 'O', ')', 'C', '3', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '3', ')', 'C', '(', 'F', ')', '(', 'F', ')', 'F'], ['C', '1', '=', 'C', 'C', '2', '=', 'N', 'C', '=', 'C', 'N', '=', 'C', '2', 'C', '=', 'C', '1', 'C', '=', 'C', '3', 'C', '(', '=', 'O', ')', 'N', 'C', '(', '=', 'O', ')', 'S', '3'], ['C', 'C', '1', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'C', '(', '=', 'O', ')', 'N', '(', 'C', 'C', 'C', 'N', ')', 'C', '(', 'C', '2', '=', 'N', 'C', '3', '=', 'C', '(', 'C', '=', 'C', 'C', '(', '=', 'C', '3', ')', 'Cl', ')', 'C', '(', '=', 'O', ')', 'N', '2', 'C', 'C', '4', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '4', ')', 'C', '(', 'C', ')', 'C', '.', 'C', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'O'], ['C', 'C', '1', '=', 'C', 'N', '2', 'C', '(', '=', 'O', ')', 'C', '=', 'C', '(', 'N', '=', 'C', '2', 'C', '(', '=', 'C', '1', ')', 'C', '(', 'C', ')', 'N', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '3', ')', 'N', '4', 'C', 'C', 'O', 'C', 'C', '4'], ['C', 'O', 'C', '1', '=', 'C', 'C', '(', '=', 'C', 'C', '(', '=', 'C', '1', ')', 'C', '2', '=', 'C', 'C', '3', '=', 'C', '4', 'C', '(', '=', 'C', 'N', '=', 'C', '3', 'C', '=', 'C', '2', ')', 'C', '=', 'C', 'C', '(', '=', 'O', ')', 'N', '4', 'C', '5', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '=', 'C', '5', ')', 'N', '6', 'C', 'C', 'N', 'C', 'C', '6', ')', 'C', '(', 'F', ')', '(', 'F', ')', 'F', ')', 'O', 'C'], ['C', '1', 'C', 'O', 'C', 'C', 'N', '1', 'C', '2', '=', 'C', 'C', '(', '=', 'C', 'C', '(', '=', 'C', '2', ')', 'C', '3', '=', 'N', 'C', '(', '=', 'N', 'C', '=', 'C', '3', ')', 'N', 'C', '4', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '4', ')', 'N', '5', 'C', '=', 'N', 'C', '(', '=', 'N', '5', ')', 'N', '6', 'C', 'C', 'O', 'C', 'C', '6', ')', 'F'], ['C', 'C', '1', '2', 'C', '(', 'C', '(', 'C', 'C', '(', 'O', '1', ')', 'N', '3', 'C', '4', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '4', 'C', '5', '=', 'C', '6', 'C', '(', '=', 'C', '7', 'C', '8', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '8', 'N', '2', 'C', '7', '=', 'C', '5', '3', ')', 'C', 'N', 'C', '6', '=', 'O', ')', 'N', '(', 'C', ')', 'C', '(', '=', 'O', ')', 'C', '9', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '9', ')', 'O', 'C'], ['C', '1', '=', 'C', 'C', '(', '=', 'C', 'C', '(', '=', 'C', '1', ')', 'C', '(', '=', 'O', ')', 'N', ')', 'C', '2', '=', 'C', 'C', '(', '=', 'N', 'C', '=', 'N', '2', ')', 'N', 'C', '3', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '3', ')', 'O', 'C', '(', 'F', ')', '(', 'F', ')', 'F'], ['C', '1', 'C', 'C', '(', 'C', '1', ')', '(', 'C', '2', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '2', ')', 'C', '3', '=', 'C', '(', 'C', '=', 'C', '4', 'C', '(', '=', 'N', '3', ')', 'C', '=', 'C', 'N', '5', 'C', '4', '=', 'N', 'N', 'C', '5', '=', 'O', ')', 'C', '6', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '6', ')', 'N'], ['C', '1', '=', 'C', 'C', '=', 'C', '2', 'C', '(', '=', 'C', '1', ')', 'C', '(', '=', 'C', 'C', '=', 'N', '2', ')', 'C', 'N', 'C', '3', '=', 'C', '(', 'S', 'C', '=', 'C', '3', ')', 'C', '(', '=', 'O', ')', 'N', 'C', '4', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '4', ')', 'O', 'C', '(', 'F', ')', '(', 'F', ')', 'F'], ['C', 'C', 'C', '(', 'C', '1', '=', 'N', 'C', '2', '=', 'C', '(', 'C', '(', '=', 'C', 'C', '=', 'C', '2', ')', 'F', ')', 'C', '(', '=', 'O', ')', 'N', '1', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '3', ')', 'N', 'C', '4', '=', 'N', 'C', '=', 'N', 'C', '5', '=', 'C', '4', 'N', 'C', '=', 'N', '5'], ['C', '1', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'N', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'C', '2', '=', 'C', 'C', '=', 'C', 'C', '(', '=', 'C', '2', ')', 'C', '=', 'C', 'C', '(', '=', 'O', ')', 'N', 'O'], ['C', 'C', 'N', 'C', '(', '=', 'O', ')', 'C', '1', '=', 'C', '(', 'C', '(', '=', 'C', '2', 'C', '=', 'C', '(', 'C', '(', '=', 'C', 'C', '2', '=', 'O', ')', 'O', ')', 'C', '(', 'C', ')', 'C', ')', 'O', 'N', '1', ')', 'C', '3', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '3', ')', 'C', 'N', '4', 'C', 'C', 'O', 'C', 'C', '4'], ['C', 'C', '1', '=', 'C', 'C', 'C', 'C', '2', '(', 'C', '(', 'O', '2', ')', 'C', '3', 'C', '(', 'C', 'C', '1', ')', 'C', '(', '=', 'C', ')', 'C', '(', '=', 'O', ')', 'O', '3', ')', 'C'], ['C', 'C', '1', '=', 'C', 'C', '(', '=', 'N', 'N', '1', ')', 'N', 'C', '2', '=', 'N', 'C', '(', '=', 'N', 'C', '(', '=', 'C', '2', ')', 'N', '3', 'C', 'C', 'N', '(', 'C', 'C', '3', ')', 'C', ')', 'S', 'C', '4', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '4', ')', 'N', 'C', '(', '=', 'O', ')', 'C', '5', 'C', 'C', '5'], ['C', 'C', 'C', '1', '(', 'C', '2', '=', 'C', '(', 'C', 'O', 'C', '1', '=', 'O', ')', 'C', '(', '=', 'O', ')', 'N', '3', 'C', 'C', '4', '=', 'C', 'C', '5', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '5', 'N', '=', 'C', '4', 'C', '3', '=', 'C', '2', ')', 'O'], ['C', 'C', '(', 'C', ')', 'C', 'C', '(', '=', 'O', ')', 'N', 'C', '1', '=', 'N', 'N', 'C', '2', '=', 'C', '1', 'C', 'N', '(', 'C', '2', '(', 'C', ')', 'C', ')', 'C', '(', '=', 'O', ')', 'C', '3', 'C', 'C', 'N', '(', 'C', 'C', '3', ')', 'C'], ['C', 'C', '(', 'C', '1', '=', 'C', '(', 'C', '=', 'C', 'C', '(', '=', 'C', '1', 'Cl', ')', 'F', ')', 'Cl', ')', 'O', 'C', '2', '=', 'C', '(', 'N', '=', 'C', 'C', '(', '=', 'C', '2', ')', 'C', '3', '=', 'C', 'N', '(', 'N', '=', 'C', '3', ')', 'C', '4', 'C', 'C', 'N', 'C', 'C', '4', ')', 'N'], ['C', '1', '=', 'C', 'N', '(', 'C', '(', '=', 'O', ')', 'N', '=', 'C', '1', 'N', ')', 'C', '2', 'C', '(', 'C', '(', 'C', '(', 'O', '2', ')', 'C', 'O', ')', 'O', ')', 'O'], ['B', '(', 'C', '(', 'C', 'C', '(', 'C', ')', 'C', ')', 'N', 'C', '(', '=', 'O', ')', 'C', '(', 'C', 'C', '1', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '1', ')', 'N', 'C', '(', '=', 'O', ')', 'C', '2', '=', 'N', 'C', '=', 'C', 'N', '=', 'C', '2', ')', '(', 'O', ')', 'O'], ['C', 'N', '1', 'C', 'C', 'N', '(', 'C', 'C', '1', ')', 'C', '2', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '=', 'C', '2', ')', 'N', 'C', '3', '=', 'N', 'C', '=', 'C', '4', 'C', '(', '=', 'N', '3', ')', 'N', '(', 'C', '5', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '5', 'C', '(', '=', 'O', ')', 'N', '4', 'C', ')', 'C', ')', 'O', 'C'], ['C', '1', '=', 'C', 'C', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'C', '=', 'C', 'C', '(', '=', 'O', ')', 'N', 'C', '(', 'C', '(', 'Cl', ')', '(', 'Cl', ')', 'Cl', ')', 'N', 'C', '(', '=', 'S', ')', 'N', 'C', '2', '=', 'C', 'C', '=', 'C', 'C', '3', '=', 'C', '2', 'N', '=', 'C', 'C', '=', 'C', '3'], ['C', 'C', 'N', '(', 'C', 'C', ')', 'C', 'C', 'N', 'C', '(', '=', 'O', ')', 'C', '1', '=', 'C', '(', 'N', 'C', '(', '=', 'C', '1', 'C', ')', 'C', '=', 'C', '2', 'C', '3', '=', 'C', '(', 'C', '=', 'C', 'C', '(', '=', 'C', '3', ')', 'F', ')', 'N', 'C', '2', '=', 'O', ')', 'C'], ['C', '1', '=', 'C', 'C', '2', '=', 'C', '(', 'C', '=', 'C', 'C', '(', '=', 'C', '2', ')', 'C', '=', 'C', '3', 'C', '(', '=', 'O', ')', 'N', '=', 'C', '(', 'S', '3', ')', 'N', 'C', 'C', '4', '=', 'C', 'C', '=', 'C', 'S', '4', ')', 'N', '=', 'C', '1'], ['C', 'C', '1', '=', '[', 'N', '+', ']', '(', 'C', '2', '=', 'C', '(', 'N', '1', 'C', 'C', 'O', 'C', ')', 'C', '(', '=', 'O', ')', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'C', '3', 'C', '2', '=', 'O', ')', 'C', 'C', '4', '=', 'N', 'C', '=', 'C', 'N', '=', 'C', '4', '.', '[', 'Br', '-', ']'], ['C', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'C', '1', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'C', '(', '=', 'O', ')', 'N', 'C', '2', '=', 'C', 'C', '(', '=', 'C', '(', 'C', '=', 'C', '2', ')', 'Cl', ')', 'C', '3', '=', 'C', 'C', '=', 'C', 'C', '=', 'N', '3', ')', 'Cl'], ['C', '1', 'C', 'O', 'C', 'C', 'N', '1', 'C', '2', '=', 'N', 'C', '(', '=', 'N', 'C', '3', '=', 'C', '2', 'O', 'C', '4', '=', 'C', '3', 'C', '=', 'C', 'C', '=', 'N', '4', ')', 'C', '5', '=', 'C', 'C', '(', '=', 'C', 'C', '=', 'C', '5', ')', 'O'], ['C', 'C', '1', '=', 'C', '(', 'C', '=', 'C', '(', 'C', '=', 'C', '1', ')', 'N', 'C', '2', '=', 'N', 'C', '=', 'C', 'C', '(', '=', 'N', '2', ')', 'N', '(', 'C', ')', 'C', '3', '=', 'C', 'C', '4', '=', 'N', 'N', '(', 'C', '(', '=', 'C', '4', 'C', '=', 'C', '3', ')', 'C', ')', 'C', ')', 'S', '(', '=', 'O', ')', '(', '=', 'O', ')', 'N']]\n",
      "['F', '-', '8', '#', '(', ']', '7', 'B', '[', '6', '5', 'I', '1', 'O', '=', 'Cl', ')', 'N', 'C', 'P', 'S', '2', '9', '4', '3', '.', '+', 'Br'] 188\n"
     ]
    }
   ],
   "source": [
    "c_chars, _ = charsets(smiles)\n",
    "c_length = max(map(len, map(string2smiles_list, list(smiles[:, 2]))))\n",
    "\n",
    "count = smiles.shape[0]\n",
    "drug_names = smiles[:, 0].astype(str)\n",
    "drug_cids = smiles[:, 1].astype(int)\n",
    "smiles = [string2smiles_list(smiles[i, 2]) for i in range(count)]\n",
    "\n",
    "print(smiles)\n",
    "print(c_chars, c_length)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "f1db605e",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(223, 28, 188)"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "canonical = smiles_to_onehot(smiles, c_chars, c_length)\n",
    "canonical.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "1d09cf05",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[0., 0., 0., ..., 0., 0., 0.],\n",
       "       [0., 0., 0., ..., 0., 0., 0.],\n",
       "       [0., 0., 0., ..., 0., 0., 0.],\n",
       "       ...,\n",
       "       [0., 0., 0., ..., 0., 0., 0.],\n",
       "       [0., 0., 0., ..., 0., 0., 0.],\n",
       "       [0., 0., 0., ..., 0., 0., 0.]], dtype=float32)"
      ]
     },
     "execution_count": 36,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "canonical[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "9860a827",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "gnn drug",
   "language": "python",
   "name": "gnndrug"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.13"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}