semi_jtvae_gen.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "colab": {
     "base_uri": "https://localhost:8080/",
     "height": 1000
    },
    "gradient": {
     "editing": false,
     "id": "18de9aeb-6551-42f6-8c11-a0e30bd207d6",
     "kernelId": "dcb13b96-53c0-4a94-b7ff-08f48ec3f7ee"
    },
    "id": "JDinHdioUZRH",
    "outputId": "1a824742-d528-46a2-8d89-7697a166c20f"
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
      "\u001b[0m\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
      "\u001b[0m"
     ]
    }
   ],
   "source": [
    "!pip install -q torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.12.0+cu116.html\n",
    "!pip install -q dive-into-graphs\n",
    "!pip install -q toolz\n",
    "!pip install -q wandb"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "gradient": {
     "editing": false,
     "id": "f728113a-ff43-466d-b34d-77c9b2e11478",
     "kernelId": "dcb13b96-53c0-4a94-b7ff-08f48ec3f7ee"
    },
    "id": "_RKgd8MsYOYh"
   },
   "outputs": [],
   "source": [
    "%load_ext autoreload\n",
    "%autoreload 2\n",
    "import os\n",
    "import json\n",
    "import argparse\n",
    "import pickle \n",
    "\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import torch\n",
    "\n",
    "from molecule_optimizer.externals.fast_jtnn.datautils import SemiMolTreeFolder, SemiMolTreeFolderTest\n",
    "from molecule_optimizer.runner.semi_jtvae import SemiJTVAEGeneratorPredictor\n",
    "from torch_geometric.data import DenseDataLoader\n",
    "\n",
    "import rdkit\n",
    "\n",
    "lg = rdkit.RDLogger.logger() \n",
    "lg.setLevel(rdkit.RDLogger.CRITICAL)\n",
    "\n",
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")\n",
    "\n",
    "import math"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Load trained runner from pickle file\n",
    "with open('runner_20_LogP_50_1_iter_10000.xml', 'rb') as f:\n",
    "    runner = pickle.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from tqdm import tqdm\n",
    "\n",
    "def generate_molecules(\n",
    "    model, \n",
    "    training_list, # list of smiles for training\n",
    "    molecules_target=3000, # try to generate this number of novel molecules \n",
    "    attempt_limit=10000, # try up to attempt limit times\n",
    "    target_condition=None, # None if unconditional, target property, torch tensor of size 1\n",
    "):\n",
    "    num_molecules = 0\n",
    "    num_attempts = 0\n",
    "    \n",
    "    num_invalid = 0\n",
    "    num_in_training_set = 0\n",
    "    num_duplicates = 0\n",
    "    \n",
    "    generated_set = set()\n",
    "    \n",
    "    with tqdm(total=molecules_target) as gen_pbar:\n",
    "        while (num_molecules < molecules_target) and (num_attempts < attempt_limit):\n",
    "            # Generate new molecule\n",
    "            smi = model.sample_prior(label=target_condition)\n",
    "            num_attempts += 1\n",
    "\n",
    "            # Check if invalid\n",
    "            mol = Chem.MolFromSmiles(smi)\n",
    "            if mol is None:\n",
    "                num_invalid += 1\n",
    "                continue\n",
    "\n",
    "            # Check if in training set\n",
    "            if smi in training_list:\n",
    "                num_in_training_set += 1\n",
    "                continue \n",
    "\n",
    "            if smi in generated_set:\n",
    "                num_duplicates += 1\n",
    "                continue\n",
    "\n",
    "            generated_set.add(smi)\n",
    "            num_molecules += 1\n",
    "            gen_pbar.update(1)\n",
    "    \n",
    "    print(f\"no. generated: {num_attempts} (100%)\")\n",
    "    print(f\"no. invalid: {num_invalid} ({num_invalid / num_attempts * 100}%)\")\n",
    "    print(f\"no. in training set: {num_in_training_set} ({num_in_training_set / num_attempts * 100}%)\")\n",
    "    print(f\"no. duplicated: {num_duplicates} ({num_duplicates / num_attempts * 100}%)\")\n",
    "    print(f\"no. new unique: {num_molecules} ({num_molecules / num_attempts * 100}%)\")\n",
    "    \n",
    "    return generated_set, num_molecules, num_attempts, num_invalid, num_in_training_set, num_duplicates"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 10/10 [00:01<00:00,  9.93it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "no. generated: 10 (100%)\n",
      "no. invalid: 0 (0.0%)\n",
      "no. in training set: 0 (0.0%)\n",
      "no. duplicated: 0 (0.0%)\n",
      "no. new unique: 10 (100.0%)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "({'CC(=O)NCc1cccnc1',\n",
       "  'CC(=O)Nc1ccc(CS(=O)C2CCCCC2)cc1',\n",
       "  'COc1ncnc(NCc2cccc3ccncc23)n1',\n",
       "  'COc1nnccc1CN1CCC(C(N)=O)CC1',\n",
       "  'CSCc1ccccc1NC(=O)C1CC1C',\n",
       "  'Cc1ccc(NC(=O)c2ccc[nH+]c2)s1',\n",
       "  'Cc1csc(NS(=O)(=O)c2ccc(C(C)O)cc2)c1',\n",
       "  'NC(=O)CSc1ccc(N2CCCC2)nn1',\n",
       "  'Nc1cnc(N2CCNCC2(N)C(=O)c2ccccc2Br)nc1',\n",
       "  'O=C(NC1CCCCC1)c1cccs1'},\n",
       " 10,\n",
       " 10,\n",
       " 0,\n",
       " 0,\n",
       " 0)"
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     },
     "execution_count": 37,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cond = torch.randn(1, 1)\n",
    "\n",
    "generate_molecules(runner.vae, [], molecules_target=10, target_condition=cond)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 3000/3000 [05:29<00:00,  9.10it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "no. generated: 3242 (100%)\n",
      "no. invalid: 0 (0.0%)\n",
      "no. in training set: 0 (0.0%)\n",
      "no. duplicated: 242 (7.464528069093153%)\n",
      "no. new unique: 3000 (92.53547193090684%)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\n"
     ]
    },
    {
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       "  'CS(=O)(=O)NCc1ccccc1-c1ccccn1',\n",
       "  'Cc1cscc1NC(=O)COc1ccc(F)cc1',\n",
       "  'CC(Nc1cccc2c1OCO2)c1nnn[nH]1',\n",
       "  'CC1CSC=CN(C(C)c2ccccc2)C1',\n",
       "  'CCN(Cc1noc(-c2ccccc2)n1)S(=O)(=O)c1cccc2c1CCC2',\n",
       "  'Cn1nnnc1C(=O)NCc1ccccc1F',\n",
       "  'CC1(Sc2ccncc2)CCCCC1N1CCOCC1',\n",
       "  'CC1COCC1NS(=O)(=O)c1ccccc1',\n",
       "  'Cc1cscc1NC(=O)c1cccc2ocnc12',\n",
       "  'O=C(Nc1nccs1)c1ccc(O)cc1',\n",
       "  'Cc1ccc(NS(=O)(=O)Cc2cccc3ccoc23)cc1',\n",
       "  'Cc1cc(CNC(=O)c2cccc(Br)c2)on1',\n",
       "  'Cc1csc(NC(=O)Cc2ccccc2O)c1',\n",
       "  'Cc1ccccc1NS(=O)(=O)CC(=O)Nc1ccccn1',\n",
       "  'CSC1CCNC1C(=O)NCc1ccccc1O',\n",
       "  'Cc1cccc(N)c1',\n",
       "  'CONC(=O)c1ccc(Nc2ncccn2)cc1',\n",
       "  'CC1=NNC(NC(=O)c2ccccc2SCC2CC2)=NC1',\n",
       "  'Cc1cnncc1NCC(=O)N1CCOCC1c1cccc(F)c1',\n",
       "  'CC(Nc1ccccc1)c1cscn1',\n",
       "  'CC(NC1CCCSC1)c1ccc2c(c1)NC(=O)C2N',\n",
       "  'Nc1nc([N+](=O)[O-])cs1',\n",
       "  'Cc1cscc1CN1C2CCNCC1CC2',\n",
       "  'Cc1ccsc1C(=O)N1C=CC(C#N)C1',\n",
       "  'CC(=O)C1(N)CN(c2nc(C)no2)CCN1',\n",
       "  'CN1CCC2CCC(C1)N2C(=O)Cc1ccc2cnccc2c1',\n",
       "  'Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1',\n",
       "  'O=C(CN1CCN=C(O)C1)Nc1cncs1',\n",
       "  'CC(=O)NCc1ccc(Oc2cncnc2)cc1',\n",
       "  'CC1CCCCC1NC(=O)CSc1cc[nH]n1',\n",
       "  'Nc1scnc1C(=O)NCc1ccc(Cl)cc1',\n",
       "  'Cn1nccc1C(=O)Nc1cccc(I)c1',\n",
       "  'CCNc1cccc2scnc12',\n",
       "  'CC(C)OCC1CCN(c2nc(-c3ccccc3)no2)C1',\n",
       "  'Nc1cncnc1C(=O)N1CCOC(c2ccccc2)C1',\n",
       "  'NC(=O)c1ccnc(N2CCNCC2)c1',\n",
       "  'Nc1cnncc1N1CCCCC1',\n",
       "  'CC1=CCCN(C(=O)CNS(=O)(=O)Cc2ccccc2)C1',\n",
       "  'COc1ccc2c(c1)CCCC2',\n",
       "  'NC(=O)c1ccccc1NS(=O)(=O)CC1=CCCCC1',\n",
       "  'Cc1ccc(NC(=O)COc2ncccn2)cc1',\n",
       "  'Cc1cc(NCC(=O)OCc2ccccc2)cnn1',\n",
       "  'Cc1cnncc1NCC(=O)O',\n",
       "  'O=C(CO)Nc1ccccc1-c1ncc[nH]1',\n",
       "  'CC(=O)NCc1cccc(OC2CCCCCCC2)c1',\n",
       "  'NC(=O)c1ccc(CN2CCCCC2[N+](=O)[O-])o1',\n",
       "  'NC(=O)c1ccc(N=Cc2cn[nH]c2)cc1',\n",
       "  'Cn1ncnc1C(=O)NC1CCCCC1',\n",
       "  'Cc1ccnc(NC(=O)COc2cccc(CN3CCNCC3)c2)c1',\n",
       "  'CC(=O)NCc1ccc2c(c1)OCCCO2',\n",
       "  'NC(=O)c1sccc1-c1cccc(O)c1',\n",
       "  'Nc1nnc(C(=O)NCc2cccc3cccnc23)s1',\n",
       "  'C=C(C)N1CCOCC1Cn1cncn1',\n",
       "  'NC1CNCC2NC1CC2(N)C(=O)Nc1ccc2c(c1)CCC2',\n",
       "  'Cc1ccccc1NC(=O)Cc1nccs1',\n",
       "  'CC(=O)NCc1nccs1',\n",
       "  'Cc1ccccc1C(=O)NCc1ccccn1',\n",
       "  'C[NH+](CC1CCCO1)CC(N)c1ccccc1',\n",
       "  'CC(=Nc1ccc(C(C)N2CCOCC2)cc1)N1CCCC1',\n",
       "  'Cc1cccc(OCC(=O)Nc2nccs2)c1',\n",
       "  'CC(=O)Nc1ccncc1',\n",
       "  'COc1cccc(C(=O)NCC2CC2)c1',\n",
       "  'NC1CN(C(=O)Cc2cccc3ccncc23)CC2CCC1N2',\n",
       "  'CC1CCCN(C(=O)CNc2ccc3c(c2)COC=CO3)CC1',\n",
       "  'O=C(Nc1nncs1)c1ccccc1F',\n",
       "  'O=C=Nc1ccc(-c2ccccc2)s1',\n",
       "  'CC1=CN(c2nc(-c3ccc(Br)cc3)no2)CC1',\n",
       "  'CC(=O)N1CCCCC1(C)n1cccc1',\n",
       "  'CCN(Cc1ccccc1)c1cnc(Br)s1',\n",
       "  'O=C(CO)N1C=CCC1c1cccnc1',\n",
       "  'Cc1cscc1NC(=O)C1C=CCC1',\n",
       "  'O=C(NCc1ccc2c(c1)OCO2)c1ncccn1',\n",
       "  'NC1CCCC(C(=O)O)C1',\n",
       "  'Cc1nnsc1C(=O)NCc1ccncc1',\n",
       "  'CC(Cl)CN1CCOCC1',\n",
       "  'CC(=O)Nc1csc(-c2ccc(Cl)cc2)n1',\n",
       "  'O=C(NCc1ccc(F)cc1)c1ccncc1',\n",
       "  'Cc1cccc2sc(NC(=O)C3(N)NCCN=C3O)nc12',\n",
       "  'Cc1ccccc1Nc1ncc(O)cn1',\n",
       "  'Cc1nc(Nc2ccccc2F)no1',\n",
       "  'CC1CC=CCN1C(=O)c1ccc(CNS(=O)(=O)c2ccccn2)cc1',\n",
       "  'C=Nc1ccc(C(=O)N2CCOCC2)cc1',\n",
       "  'O=C(c1ccc(O)cc1)N1CCCC1',\n",
       "  'C=NC(=O)C1CCCN(Cc2noc(C)n2)C1',\n",
       "  'Cc1ccc(C(=O)N2CCN(CCO)CC2)s1',\n",
       "  'Cc1coc2c(NC(=O)C3CC3)cccc12',\n",
       "  'Fc1cccc(CNc2nccs2)c1',\n",
       "  'N=C1CC(C(=O)N2CCC(O)CC2)CN1',\n",
       "  'NS(=O)(=O)c1cccc(NC(=O)COCc2cccnc2)c1',\n",
       "  'CC(=O)N1CCC(c2ccc(-n3cnnn3)cc2)CC1',\n",
       "  'CS(=O)(=O)NCc1ccc(C(=O)N2CCNCC2)cc1',\n",
       "  'CC(=O)N1C=CCC1c1ccc2ccccc2n1',\n",
       "  'CN(CC(=O)N1CCCc2ncccc21)Cc1ccc(I)cc1',\n",
       "  'COc1cccc(NC(=O)c2ccsc2C)c1',\n",
       "  'O=C(NC1CCCCCCC1)C1CCC(O)OC1',\n",
       "  'CC1(CN2CCCc3c(C(=O)NCC4CCOC4)cccc32)CO1',\n",
       "  'CC(=O)N1C=C(c2ccc(Nc3ccncn3)cc2)CC1',\n",
       "  'CCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1',\n",
       "  'CC1(c2cc(NC(=O)Cc3ccccc3O)cs2)COCO1',\n",
       "  'NC1CCC(C(=O)Nc2cccc3c2OCCCO3)CNC1',\n",
       "  'CC(=O)Nc1ccccc1-c1ocnc1N1CCOCC1',\n",
       "  'C=Cc1ccc(NC(=O)c2cccnc2)cc1',\n",
       "  'Cc1ccc(C(=O)N2CCN(C)CC2)nc1',\n",
       "  'CC1CNC=CN(C(=O)Cc2ccc(O)cc2)C1',\n",
       "  'CN(C)CC(=O)OCc1cccc2ccncc12',\n",
       "  'O=C(NCc1ccccc1F)c1ccccn1',\n",
       "  'Cc1cnnc(OCC(=O)Nc2cccc3ncccc23)c1',\n",
       "  'O=C1CCN(CC(O)c2cc3ccccc3s2)CC1',\n",
       "  'COc1cccc(C(C)NS(=O)(=O)c2ccccc2)c1',\n",
       "  'FC(F)(F)CN1CCc2ccccc2C1',\n",
       "  'CC1COCC1NC(=O)c1cccc(CSc2ccncc2)c1',\n",
       "  'CCN1CCN(C(=O)c2cocc2N)CC1',\n",
       "  'Cc1cnncc1NCC(=O)c1ccc(F)cc1',\n",
       "  'NC(=O)c1cccc(N=Cc2cc(-c3ccccc3)n[nH]2)c1',\n",
       "  'NC1CCCCC(c2noc(CN3CCOCC3)n2)N1',\n",
       "  'CC(C)NS(=O)(=O)Cc1ccccc1',\n",
       "  'CC1OCCC1NC(=O)c1cccc(SCc2ccn[nH]2)c1',\n",
       "  'CS(=O)(=O)Cc1ccc2c(c1)CN(C(=O)CS)CCO2',\n",
       "  'Cc1csc(NC(=O)C2CC2)c1',\n",
       "  'COc1ccc(NC(=O)C2CC2)cc1',\n",
       "  'CC(=O)NC1CCCNC1c1ccccc1',\n",
       "  'CCC(=O)N1CCN(c2cccc(OC)c2)CC1',\n",
       "  'Nc1nnc(-c2cccc(Cl)c2)s1',\n",
       "  'NC1=CCc2cc(C(=O)NCC3CCCO3)ccc2N1',\n",
       "  'C=C(C(=O)N1CCCCC1O)c1ccc2nc[nH]c2c1',\n",
       "  'OCc1ncncc1N1CCCCC1',\n",
       "  'CC(=O)N1CCN(Cc2cccc3c2OCC3)CC1',\n",
       "  'NC1CC1C(=O)Nc1cccc(CSc2ccnnc2)c1',\n",
       "  'Cc1noc(N2CCN(C(=O)C=Cc3cccc4ccccc34)CC2)n1',\n",
       "  'CC(CN1CCC2CCC(N2)C1=O)c1ccc2c(c1)OCO2',\n",
       "  'COc1ccc(C(=O)NCC2C3CCC2CC3)cc1',\n",
       "  'Cc1cnccc1NS(=O)(=O)c1ccccc1',\n",
       "  'NC(=O)C1COCCN1',\n",
       "  'O=Cn1ncc(C(=O)NCc2ccc(F)cc2)n1',\n",
       "  'CSc1cccc(CC(=O)N2C3CCC2CN(C)CC3)c1',\n",
       "  'Nc1ncc(-c2ccccc2N2CCNC(N)(C(=O)O)C2)cn1',\n",
       "  'O=C(NCc1ccccc1O)c1ccncn1',\n",
       "  'O=C(CO)N1CCCCC1c1cccc2c1OC=COC2',\n",
       "  'O=C(NCc1cccc(-c2cccnc2)c1)C1CCCO1',\n",
       "  'Nc1ncc(NC(=O)c2ccc3c(c2)C=CC3)s1',\n",
       "  'Nc1ccccc1C(=O)N=C1CCCNCC1',\n",
       "  'CS(=O)(=O)Cc1ccccc1NC(=O)C1CCN(Cc2ccco2)CC1',\n",
       "  'CC[n+]1ccc(C(CO)NCc2ccccn2)cc1',\n",
       "  'Cc1ccccc1N1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1',\n",
       "  'Cc1cnnc(NC(=O)c2ccc(CS(=O)N3CCCC3)cc2)c1',\n",
       "  'Nc1cccc(C(=O)NCc2ccccn2)[nH+]1',\n",
       "  'NC1CNCCN1c1ccc(C(=O)O)cc1',\n",
       "  'NC1(c2ccccc2S(N)(=O)=O)NC(c2ccccc2O)CCC1=O',\n",
       "  'NC1=CC(C(=O)Nc2cccc(F)c2)C=NN1',\n",
       "  'CC(CNS(=O)(=O)c1ccccc1)c1ccccc1',\n",
       "  'Cc1cscc1NC(=O)C1CCCCC1',\n",
       "  'Cc1ncoc1NCc1cccc(Br)c1',\n",
       "  'C=NC(=O)c1ccccc1NC1CCCCS1',\n",
       "  'O=C(Nc1ccccc1Cl)C1CCCCCN1',\n",
       "  'Cc1ncn(CC(=O)N2CCCC2c2ccccc2)n1',\n",
       "  'Cn1ccc(C(=O)NCCS(=O)c2cccnc2)n1',\n",
       "  'Cc1ncoc1NC(=O)c1ccc(Cl)cc1',\n",
       "  'Cc1cscc1C(=O)NCc1ccc(O)cc1',\n",
       "  'NC1CNC=C(C(=O)OCc2ncno2)NC1',\n",
       "  'NC1CCNC=C1C(=O)NC1CCCCCCC1',\n",
       "  'O=CN1CCCCC1c1ccc2c(c1)OCCCO2',\n",
       "  'Nc1cnc(-c2ccccc2N2CCOCC2)nc1',\n",
       "  'O=C(CO)N1CCN(Cc2ccc3c(c2)OCCO3)CC1',\n",
       "  'CNC(Cc1cccc(Br)c1)c1nnnn1C',\n",
       "  'CS(=O)(=O)Nc1ccccc1C(=O)O',\n",
       "  'CCn1ccc(C(=O)NCc2ccc(I)cc2)n1',\n",
       "  'C=C1CCCN(CC(C)Nc2ccc(C#N)cc2)C1',\n",
       "  'O=C(Cn1ccnn1)Nc1nncs1',\n",
       "  'CCn1cc(C(=O)N2CCc3c(Br)cccc32)cn1',\n",
       "  'Nc1nnc(N2CCCC2)s1',\n",
       "  'Cc1ccsc1NC(=O)c1ccc(SCC2CC2)cc1',\n",
       "  'CCS(=O)(=O)NCc1ccccc1-c1nc(N2CCOCC2)no1',\n",
       "  'Nc1ocnc1-c1ccccc1',\n",
       "  'Cc1ccc(CN2CCOCC2)s1',\n",
       "  'Nc1nnc(NC(=O)c2ccc(-c3ccc[nH]3)cc2)s1',\n",
       "  'Cc1ccccc1NS(=O)(=O)CC(O)c1cccs1',\n",
       "  'O=CCn1cncn1',\n",
       "  'Cc1nc(Nc2ccccc2C)ns1',\n",
       "  'Cc1ccc(C)cc1',\n",
       "  'NC(=O)c1cccnc1',\n",
       "  'CCNc1ncncc1C(=O)N1CCc2ccccc2C1',\n",
       "  'O=CNCC(O)c1cccs1',\n",
       "  'Cc1nc(C2CCCCC2NS(=O)(=O)c2ccccc2)no1',\n",
       "  'Cc1ccccc1Cn1cncn1',\n",
       "  'O=C(Cn1ncc(Cl)n1)c1cccc(O)c1',\n",
       "  'CC(C)n1nnnc1C(=O)N1CCOCC1',\n",
       "  'Cc1nc(C2(N)CN(c3cccc(C(N)=O)c3)CCN2)no1',\n",
       "  'Cc1cccc(NS(=O)(=O)CC(C)O)c1',\n",
       "  'COc1ccc(CN2CCNCC2N)cc1',\n",
       "  'OC1CC1c1ccccc1',\n",
       "  'Cc1cccc(NC(=O)c2cscc2CO)c1',\n",
       "  'CN1CCCN(Cc2ccccc2Cl)CC1',\n",
       "  'CCn1cnnc1SCC(=O)NC1CCCCC1',\n",
       "  'CN1CCCC1C(=O)Nc1ccc(SCc2ncno2)cc1',\n",
       "  'O=C(Cn1ccnc1)N1C=CC(c2ccc(F)cc2)C1',\n",
       "  'NC1CNc2c(cccc2C(=O)NCC2CCCC2)C1',\n",
       "  'Cc1cccc2ccn(-c3cnc(C=O)nc3)c12',\n",
       "  'NC(=O)c1cccs1',\n",
       "  'Cc1oncc1NC(=O)C1CCCCC1N',\n",
       "  'CC1COCC1NC(=O)c1ccc(-c2nncn2C)cc1',\n",
       "  'CN(C)c1ccc(C(=O)NC2CCCCCCC2)cc1',\n",
       "  'Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)nn1',\n",
       "  'NC1Nc2cccc(C(=O)NCc3ncno3)c2C1=O',\n",
       "  'CC(=N)N1C=CSCC1(C)N1CCCCC1c1ccccc1',\n",
       "  'CC(C#N)Nc1ccccc1C12CCNC1NCS2',\n",
       "  'NC1CCCC(C(=O)Nc2cncs2)C1',\n",
       "  'Cc1ccoc1NC(=O)C(C)S(=O)(=O)c1ccccc1',\n",
       "  'Cc1ccccc1N1CCN(CC(=O)O)CC1',\n",
       "  'NC(=O)c1ccccc1S(=O)(=O)N1CC=C(CO)CC1',\n",
       "  'N#Cc1cccs1',\n",
       "  'Cc1nc(-c2ccccc2)no1',\n",
       "  'Cc1nc(NCc2ccc(C(=O)O)cc2)no1',\n",
       "  'CS(=O)(=O)NCC1CCOCC1',\n",
       "  'O=C(NCc1cccs1)c1ccc2c(c1)C=CCCN2',\n",
       "  'NC1CCc2ccc(C(=O)NCCSC3CC3)cc2N1',\n",
       "  'CC(=O)NCc1ccc2c(c1)OC=CO2',\n",
       "  'CS(=O)(=O)N1CCc2c(cccc2C(N)=O)C1',\n",
       "  'CC(=O)NCC(c1cccc2c1OCO2)N1CCCCC1',\n",
       "  'O=C(NCCO)c1cc(-c2ccccc2)cs1',\n",
       "  'CC(=O)Nc1ccc(-c2cccnc2)cc1',\n",
       "  'NC1CC1CO',\n",
       "  'CCNC(=O)C(N)=Cc1ccc(Cl)cc1',\n",
       "  'CCS(=O)(=O)Nc1cccc(OC)c1',\n",
       "  'Cc1cccc(NC(=O)Cc2nocc2N2CCOCC2)c1',\n",
       "  'O=C(CO)N1CCCCC1c1cnns1',\n",
       "  'Brc1ncncc1N1CCOCC1',\n",
       "  'COc1ccc(C(=O)NCc2cncnc2)cc1',\n",
       "  'NC(=O)C1CCC(O)N1',\n",
       "  'NC1CCCC(C(=O)Nc2ccc(Sc3nnc[nH]3)cc2)C1',\n",
       "  'Cc1ccc(CNC(=O)c2ccnnc2)cc1',\n",
       "  'NC1(c2cccs2)CN(C(=O)c2ccccc2O)CCN1',\n",
       "  'COc1cccc(C(=O)N2CCN(Cc3nc(C)no3)CC2)c1',\n",
       "  'O=CNCC(O)c1cccc2c1OC=CO2',\n",
       "  'Nc1cncc(C(=O)N2CCSCC2)n1',\n",
       "  'NC(=O)COc1ccc(C(=O)NC2CC2)cc1',\n",
       "  'CC(O)CN1C=COc2cc(F)ccc21',\n",
       "  'N=C(N)C(c1ccccc1)N1CCOCC1',\n",
       "  'CC1CCCCC1NC(=O)CSc1ccnn1C',\n",
       "  'NC1C=CNC(C(=O)NCc2ccc(Cl)cc2)=C1',\n",
       "  'NC1CNCC2CCC1N2C(=O)Cc1cccc(-n2cncn2)c1',\n",
       "  'O=[N+]([O-])c1cnncc1-c1ccsc1',\n",
       "  'CC(=O)N1C=CCC1c1cccnc1',\n",
       "  'Cc1cnccc1C(=O)NCc1cncs1',\n",
       "  'COC(=O)c1sccc1NCc1ccc(Br)cc1',\n",
       "  'Cc1ccc(NC(=O)Cc2ccccc2O)s1',\n",
       "  'CS(=O)(=O)Nc1cccc(C(=O)O)c1',\n",
       "  'CC1COC(NS(=O)(=O)Cc2ccccc2)C1',\n",
       "  'Cc1cccc(CNc2nccc(O)n2)c1',\n",
       "  'Nc1ocnc1C(=O)Nc1ccc(F)cc1',\n",
       "  'CCN(C)C(=O)c1cccs1',\n",
       "  'COc1cccc(S(=O)(=O)Nc2cc(C(=O)O)cs2)c1',\n",
       "  'CC(O)CNS(=O)(=O)c1ccccc1',\n",
       "  'NC1CCC(O)S1(=O)=O',\n",
       "  'Cc1ccc(N2CCNCC2(N)C(=O)Nc2cccc3cccnc23)nn1',\n",
       "  'C=NC(=O)c1cccc(NCC2CC2)c1',\n",
       "  'CS(=O)(=O)NCc1cccc(-c2cccnc2)c1',\n",
       "  'COC1CCNC1C(=O)Nc1ccccc1SC',\n",
       "  'CC(NCC12CCC(CC1)C2)c1ccc(N)cc1',\n",
       "  'CCOc1ccccc1N1CCC(C(=O)NC2CCCCCCC2)C1',\n",
       "  'Cc1noc(N2C=C(c3ccccc3)CC2)n1',\n",
       "  'Cc1cscc1C(=O)NC1CCCCCCC1',\n",
       "  'O=S(=O)(c1ccccc1CN1CCC1)N1CCOCC1',\n",
       "  'CC(O)c1ccccc1N1CCCC1=O',\n",
       "  'CC(O)CN1CCC2(CC1)OCCO2',\n",
       "  'O=C(NCc1ccc2c(c1)CC=C2)c1csc(N2CCOCC2)n1',\n",
       "  'COc1cnc(C(=O)NCC2CCCS2)cn1',\n",
       "  'CN1CCN(C(=O)c2cccc(O)c2)CC1',\n",
       "  'O=C(NCc1ccccc1S)C1CC1',\n",
       "  'Cc1ccccc1NC(=O)C1CC1',\n",
       "  'CC(Br)CNc1cccc(C(N)=O)c1',\n",
       "  'Nc1ccccc1CN1CCCC1',\n",
       "  'NC1CCC(C(=O)NCc2nc(-c3ccccc3)no2)C1',\n",
       "  'Cc1sccc1C(=O)N1CCN(CCO)CC1',\n",
       "  'Cc1ccc(NC(=O)CS(=O)Cc2ccccc2)cc1',\n",
       "  'Cc1ncnn1CC(=O)NC1CCCCCCC1',\n",
       "  'NC(=O)C1COCC(SCC(N)=Cc2ccccc2)N1',\n",
       "  'COC(=O)c1cccc(NS(C)(=O)=O)c1',\n",
       "  'O=C(NC1CCCCC1O)c1ccsc1',\n",
       "  'Cc1ccc(N2CCN(CC(C)O)CC2)nn1',\n",
       "  'CC1CCCCC1NC(=O)c1cc[nH]c1',\n",
       "  'Cc1nnccc1NCc1cccnc1',\n",
       "  'CCNC(=O)c1cnc2ccccc2c1',\n",
       "  'CC(=O)Nc1cccc(CS(=O)C2CCCCC2)c1',\n",
       "  'NCC(O)C1CCCO1',\n",
       "  'CC(NS(C)(=O)=O)c1cccc2[nH]ccc12',\n",
       "  'Cc1csc(COc2ccccc2)c1',\n",
       "  'CC(N)SC(Cl)c1ccccc1',\n",
       "  'CS(=O)(=O)c1ccc(CNC(=O)c2csc(N)n2)cc1',\n",
       "  'Nc1nnc(-c2cccnc2)s1',\n",
       "  'CCNc1cncnc1-c1ccccc1',\n",
       "  'NOCc1sccc1C(N)=O',\n",
       "  'N#CC(N)c1ccccc1',\n",
       "  'COC1CSC(NC(=O)c2cccc(CSC)c2)C1',\n",
       "  'O=C(NCc1noc(-c2ccccc2)n1)C1CC1',\n",
       "  'CC(=O)N1C=C(c2ccc(NC(C)c3ccncc3)cc2)CC1',\n",
       "  'NC(=O)c1csc(-c2ccccc2)c1',\n",
       "  'CCC(=Nc1cccc(C)c1)N1CCCC1',\n",
       "  'CC(=O)N1CCC(c2ccc(O)cc2)CC1',\n",
       "  'CC(CN1CC=Nc2ccccc21)NCCS(C)=O',\n",
       "  'CC(=O)Nc1ccc(CS(=O)C2CC2)cc1',\n",
       "  'CC1CCCC(NS(=O)(=O)c2cccc(-c3ncon3)c2)C1',\n",
       "  'Cc1ccc(C(=O)NC2CCCCCCC2)s1',\n",
       "  'CN1C(=O)Cc2ccc(C(CN3CCOCC3)Nc3ccncn3)cc21',\n",
       "  'NC1CCCC1C(=O)Nc1cccc(-c2nnn[nH]2)c1',\n",
       "  'Cc1cc(CN2CCOCC2)cs1',\n",
       "  'NC(=O)c1ccncc1NCc1ccccc1',\n",
       "  'Cc1cccc(NC(=O)C2=CCCC2)c1',\n",
       "  'CC1CC1NC(=O)c1ccccc1SCC#N',\n",
       "  'CCN1CCC2CCC(N2)C1(N)C(=O)Nc1ccc2ncoc2c1',\n",
       "  'Cc1cnncc1NCC(=O)OC1CCCS1(=O)=O',\n",
       "  'CC(O)c1cccc(N2CCNCC2)c1',\n",
       "  'O=S(=O)(Cc1ccccc1)NCC1CCOCC1',\n",
       "  'COC1CC1C(=O)Nc1ccccc1-c1ncno1',\n",
       "  'CC[N+]1(C)C2CCCC1(NC(=O)c1cncc(Cl)c1)CC2',\n",
       "  'Nc1nnc(C(=O)Nc2ccccc2)o1',\n",
       "  'CC(O)C1(N)CCCC(=O)N1',\n",
       "  'O=C(CF)N1CCc2cc(-c3ccccn3)ccc21',\n",
       "  'COc1cccc(C(=O)Nc2cncs2)c1',\n",
       "  'CCS(=O)(=O)N1CC=CCC1C(=O)NCCO',\n",
       "  'O=C(O)Cn1nccc1Br',\n",
       "  'NC(=O)c1ccccc1Nc1ncon1',\n",
       "  'Cc1[nH+]onc1C(=O)Nc1n[nH]c(-c2ccc(Cl)cc2)n1',\n",
       "  'CCN1C(=O)CCc2cccc(C(CS(N)(=O)=O)N3CCCC3)c21',\n",
       "  'CN1CCC2CCC(C1)N2C(=O)c1ccc2c(c1)CCC2',\n",
       "  'CSC1(C)CCN(C(=O)c2ccccc2N(C)C)C1',\n",
       "  'C=CC(=O)N1CC=C(c2ccccc2F)C1',\n",
       "  'CCN(CC)c1cccc(C(=O)NC2CCCCCCC2)c1',\n",
       "  'NC(=O)c1cncc(N=Cc2ccccc2)c1',\n",
       "  'Nc1ccccc1Oc1cc2ccc1CCCCCCCC2',\n",
       "  'CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2O)nc1',\n",
       "  'CC1(NS(=O)(=O)c2ccccc2)CC1O',\n",
       "  'Cc1nc(CN2CCCCC(=O)C2)no1',\n",
       "  'Cc1nccn1CC(=O)OCc1ccccc1',\n",
       "  'Cc1ncccc1C(=O)NCc1ccccc1',\n",
       "  'O=C(NC1CCCCCCC1)c1cccc(-c2ccncn2)c1',\n",
       "  'CN1C2CCC1CN(C(=O)c1cccc(CS(=O)(=O)N3CC=CCC3)c1)CC2',\n",
       "  'OC(CN1C=CCCC1)c1ccccc1',\n",
       "  'COc1ccc(C(=O)Nc2cscn2)cc1',\n",
       "  'CC1OCCC1C(=O)NCc1cccc(S(C)(=O)=O)c1',\n",
       "  'N#CC1CCCN(c2ncnc(N)n2)C1',\n",
       "  'Cc1sccc1C(=O)NCc1ccc(O)cc1',\n",
       "  'CN1C=CCC=C1C(=O)NCc1ccccc1SC1CC1',\n",
       "  'CC(c1ccccc1NS(C)(=O)=O)N1CC=NCC1O',\n",
       "  'NC1CCCC(O)C1',\n",
       "  'CC1CC1C(=O)Nc1cccc(S(C)(=O)=O)c1',\n",
       "  'CC(=NCc1ccc2c(c1)OCO2)N1CCCCCC1',\n",
       "  'CN1CCC2CCC(C1)N2C(=O)Cc1ccsc1',\n",
       "  'CC(Nc1ncncc1O)c1ccccc1',\n",
       "  'NC1CCCCC1C(=O)Nc1nc[nH]n1',\n",
       "  'Cc1ccc(NC(=O)C(S)[SH]2C=CCC2)cc1',\n",
       "  'Cc1cnccc1C(N)=O',\n",
       "  'Nc1cncc(C(=O)NCc2cccc(I)c2)n1',\n",
       "  'CN(C)CC(=O)N1CCCC(c2ccc3c(c2)COC=CO3)C1',\n",
       "  'CC(=O)Nc1ccccc1COC1CC1',\n",
       "  'CN1C=CC(C(=O)NCc2nc(-c3ccccc3)no2)C=N1',\n",
       "  'NC1CCC(C(=O)Nc2ccc(SCc3ccn[nH]3)cc2)CC1',\n",
       "  'O=C(Nc1nncs1)c1cccc2c1OCO2',\n",
       "  'Cc1ccsc1NC(=O)COC1CCCSC1',\n",
       "  'CC(=O)N=Cc1cccnc1NC(C)C1CC2CCC1C2',\n",
       "  'O=C1CCCCC1Nc1ncccn1',\n",
       "  'Cc1coc(C(=O)NCc2ccccc2N2CCNCC2)c1',\n",
       "  'CS(=O)(=O)NCc1cccc2c1CCN(C(=O)Cc1cccnc1)C2',\n",
       "  'O=[SH](=O)Nc1cnccc1-c1ccc(Cl)cc1',\n",
       "  'Cc1csc(C(=O)N2CCC2)c1',\n",
       "  'CS(=O)(=O)c1cccc(C(=O)N2CC3CCC(CC2N)N3)c1',\n",
       "  'CN(CC(=O)N1CCCC(c2ccccc2)C1)C1CC1',\n",
       "  'NC(=O)c1cnn(Cc2cccc(Br)c2)c1',\n",
       "  'CC1CCN(CC(O)c2ccc3c(c2)OCO3)CC1',\n",
       "  'Cn1ccc2c(C(=O)N3CCC(CO)CC3)cccc21',\n",
       "  'N#CCN1C2CCNCC1CC2',\n",
       "  'Cc1cc(NC(=O)CO)cs1',\n",
       "  'NC1NCCC2CCC1N2C(=O)Cc1ccccc1N1CCSCC1',\n",
       "  'Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)o1',\n",
       "  'CC1CN(c2nc(-c3cccc(F)c3)no2)CCS1',\n",
       "  'Cc1ccc(NCc2ccccc2)nn1',\n",
       "  'Nc1ncc(COC(=O)c2ccccc2N2CCCC2)cn1',\n",
       "  'CC1CCCCC1NS(C)(=O)=O',\n",
       "  'O=C(NC1CCCCCCC1)c1nnc(-c2ccc(Cl)cc2)[nH]1',\n",
       "  'O=C(c1ccc(O)cc1)n1cccn1',\n",
       "  'C=CC(=O)N1CCCCC1c1ccc2c(c1)OCCCO2',\n",
       "  'O=C(CN1CCCCC1)n1ccc2cccc(O)c21',\n",
       "  'COC(=O)c1ccc(N=C2NC(C)CS2)cc1',\n",
       "  'O=C1CCN(Cc2ccccc2)CC1',\n",
       "  'Cc1ccccc1S(=O)(=O)NCC1CC1O',\n",
       "  'CC1CNCCN1c1ccc(C(=O)NCc2nnco2)cc1',\n",
       "  'CC1CCCC(NC(=O)c2ccc(Sc3cn[nH]n3)cc2)C1',\n",
       "  'CC1CCCCN1C(=O)CNS(=O)(=O)c1ccc2[nH]ccc2c1',\n",
       "  'CN1CCN(CC(=O)c2ccoc2)CC1',\n",
       "  'CC(C)Nc1ccc(CS(=O)(=O)N2CCCCCC2)cc1',\n",
       "  'CC(Nc1sccc1CO)c1ccccc1',\n",
       "  'Cc1cc(CN2CCC(=O)C2)co1',\n",
       "  'O=C(CN1CCOCC1)c1cccc(O)c1',\n",
       "  'CC1CCOC1NS(=O)(=O)Cc1ccccc1',\n",
       "  'O=CC(NCc1ccsc1)c1ccccc1',\n",
       "  'Cc1cnoc1N=CC(=O)NC1CCCCC1',\n",
       "  'Clc1ccccc1CNc1nnc(-c2ccncc2)s1',\n",
       "  'CC(N)=O',\n",
       "  'CC(=O)Nc1ccccc1O',\n",
       "  'Nc1noc(-c2ccccc2)n1',\n",
       "  'CC(Oc1ccccc1)c1ncno1',\n",
       "  'CS(=O)(=O)Nc1cccc(C=O)c1',\n",
       "  'Cc1ccc(C(=O)NC2CC2)cc1',\n",
       "  'Brc1ccccc1N1CCNCC1',\n",
       "  'O=C1CNC=CN1c1noc(-c2ccccc2)n1',\n",
       "  'CC1NC=C(C(=O)NCc2cccnc2)S1',\n",
       "  'Cc1cccc(NS(=O)(=O)c2cccnc2)c1',\n",
       "  'O=CNCC(O)C1COCCN1c1ccccc1',\n",
       "  'Cc1cocc1CN1CCC(S(=O)c2ccccc2)C1',\n",
       "  'O=C(CO)c1ccc2c(c1)N(CC1OCCO1)CCC2',\n",
       "  'Cc1ccccc1NC(=O)CN1CCOCC1',\n",
       "  'Cc1cscc1C(O)(O)C(=O)Nc1cccc(F)c1',\n",
       "  'Cc1cscc1C(=O)N1CCCC(C)(O)C1',\n",
       "  'CN1C=CCC(C(=O)Nc2ccccc2Cl)C1',\n",
       "  'O=C(CN1CCN=CC1O)Nc1cccc2c1C=CC2',\n",
       "  'Cc1ccc(N2CCC(C(=O)O)CC2)nn1',\n",
       "  'CN(C)C(=O)c1cccc(CS(=O)c2ccccn2)c1',\n",
       "  'COC1CCNCC1C(=O)Nc1ccc(C)cc1',\n",
       "  'Cc1nc(C(=O)NC2CCCCCCC2)no1',\n",
       "  'O=C1CCCCN1CC(O)c1ccoc1',\n",
       "  'CC(=O)N1CCC=C1c1ccccc1Nc1ccncn1',\n",
       "  'Cc1ccc(NC2CCCCCCC2)nn1',\n",
       "  'CC(=O)Nc1ccc(CSc2ncccn2)cc1',\n",
       "  'CC1CC1NS(=O)(=O)c1ccccc1C(=O)O',\n",
       "  'O=S(=O)(Nc1ccncc1)c1ccccc1',\n",
       "  'CC(=O)N1CCN(c2cccc(Cl)c2)CC1',\n",
       "  'CN1C2CCC1CN(S(=O)(=O)Cc1ccccc1)CC2',\n",
       "  'CC12C=CN=NC1=c1ccccc1=C2',\n",
       "  'Cc1cscc1C(=O)NCC1CCCO1',\n",
       "  'CC(=Cc1ccccc1)N1CCOC(=O)C1',\n",
       "  'NC1CCCC(C(=O)Nc2ccncc2)C1',\n",
       "  'NC(=O)c1ccc(CS(=O)CN2CCCC2)cc1',\n",
       "  'CN(C)C1COCC1c1ccccc1',\n",
       "  'Cc1cc(NC(=O)c2cccc[nH+]2)cs1',\n",
       "  'CS(=O)(=O)Nc1cccc(COC(=O)c2ccsc2)c1',\n",
       "  'Cc1ccnnc1NCC(=O)c1cccc(Cl)c1',\n",
       "  'O=C(NC1CCCCCCC1)c1ccccc1N1CC2CCC(CC1=O)N2',\n",
       "  'NCC1CCCCCN1C(=O)c1cccc(O)c1',\n",
       "  'Cc1ccc(N=C(N)CC2C3CCC2CC3)cc1',\n",
       "  'Cc1cc(C(=O)Nc2ccc(O)cc2)cs1',\n",
       "  'CC1CCCCCN1C(=O)c1ccc(-n2cncn2)cc1',\n",
       "  'NC1CNC(c2ccc(Cl)cc2)C(=O)N1',\n",
       "  'Cc1csc(C(=O)NC2CCCCC2)c1',\n",
       "  'CN(C)C1CCSC1C(=O)Nc1cccc2c1CCC2',\n",
       "  'COc1ccc(C(=O)NCc2cccs2)cc1',\n",
       "  'NC(=O)C1CCCCCN1Cc1cccc(Cl)c1',\n",
       "  'Cc1cccc(NC(=O)CSc2ccc(O)nn2)c1',\n",
       "  'Nc1ccc(C(=O)CO)nn1',\n",
       "  'CS(=O)(=O)N1CCOC=CC1C(=O)N1CCCCC1c1ccccc1',\n",
       "  'Cc1nsc(NCC(=O)N2CCOCC2)n1',\n",
       "  'O=C(Cl)c1cccc(NCc2ncco2)c1',\n",
       "  'CC(=O)Nc1cccc(-c2ccsc2)c1',\n",
       "  'CN1C=COC(C(=O)NCc2ccc3c(c2)OC=COC3)C1',\n",
       "  'CCS(=O)(=O)Nc1cccc(-c2noc(C)n2)c1',\n",
       "  'C=C(C)NC(=O)CSc1ccc2c(c1)CCO2',\n",
       "  'C=CC(=O)Nc1ccccn1',\n",
       "  'CC(=O)Nc1cccc(CSc2cncnc2)c1',\n",
       "  'CCNC(=O)c1ccncc1',\n",
       "  'Cc1c(N)cccc1OCC(=O)Nc1cncs1',\n",
       "  'CS(=O)(=O)NCc1ccc(Cl)cc1',\n",
       "  'CC1=CN(C(=O)COc2ccc(F)cc2)CCCN1',\n",
       "  'OC1CCOC(CN2CCCc3ccccc32)C1',\n",
       "  'Cc1ccsc1NC(=O)COCc1cccc(N)c1',\n",
       "  'CCSC1CCC(C(N)=O)N1',\n",
       "  'CCN1CCCC(C(=O)Nc2cccc3c2OCCCO3)C1',\n",
       "  'C=C1CCCCN1C(=O)Cc1cccc2cc[nH]c12',\n",
       "  'Cc1nc(CNC(=O)C2CC2)no1',\n",
       "  'CSc1ccc(NC(=O)C2CCN(CO)C2)cc1',\n",
       "  'CC1CCCCC1NC(=O)c1ccsc1',\n",
       "  'COc1ccc(NC(=O)Cn2cnc(C)n2)cc1',\n",
       "  'CSC1NCCC1C(=O)Nc1ccc(-c2nnn[nH]2)cc1',\n",
       "  'CN1C(=O)Cc2cccc(SCC(N)=O)c21',\n",
       "  'NC(=O)c1ccccc1NCC1CCSCC1',\n",
       "  'Cc1ccc(C(=O)N2CCNC(N)C2)cc1',\n",
       "  'CC(N1CCOCC1)C1(N)CC2CC(=O)NCC1N2',\n",
       "  'Cc1cncnc1N1CCOCC1',\n",
       "  'NC1CC2CCC(CN1)N2',\n",
       "  'O=C(CN1CCCCC1)NCc1ccc(Cl)cc1',\n",
       "  'NC1C=C(C(=O)NCc2ccc3c(c2)OCCO3)NCC1',\n",
       "  'CC(=O)Nc1ccc(C2=CCOc3cscc32)cc1',\n",
       "  'O=C(Nc1nncs1)c1ccccc1',\n",
       "  'CC(C)N1CCOCC1C(=O)O',\n",
       "  'Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCO)cc2)cc1',\n",
       "  'CC(=O)N1CCC=C1c1ccc(Nc2ccncn2)cc1',\n",
       "  'CSc1ccc(NC(=O)C2CCN(CC(O)c3ccsc3)CC2)cc1',\n",
       "  'CN1CCC(C(=O)NC2CCCCCCC2)CC1',\n",
       "  'CC1COC(NC(=O)c2ccc(CSc3nnc[nH]3)cc2)C1',\n",
       "  'CC(F)CN1CCCCCC1',\n",
       "  'NCC(O)c1ccccc1',\n",
       "  'CC(C)Oc1ccccc1',\n",
       "  'NC(=O)C1CCC(N)(c2cocn2)CN1',\n",
       "  'Cc1ccc(NC(=O)C2=CCCC2)cc1',\n",
       "  'Cc1ccc(NCc2ccccc2F)nn1',\n",
       "  'Cc1cccc2ccn(Cc3cccnc3)c12',\n",
       "  'Nc1nnc(C(=O)N2CCOC(c3ccccc3)C2)s1',\n",
       "  'CC(=O)Nc1ncsc1-c1ccc(Cl)cc1',\n",
       "  'Cc1noc(CN2CCCN(C=O)CC2)n1',\n",
       "  'Cc1cnc(NC(C)c2ccccc2)cn1',\n",
       "  'C=C1Cc2cccc(C(=O)NCc3ccncc3)c2C1',\n",
       "  'CCS(=O)(=O)N(C)C1CCC(O)CC1',\n",
       "  'C=CC(=O)N1CCCC(N(C)Cc2cccc3c2OC=CO3)C1',\n",
       "  'CC(=O)c1ccsc1NC(=O)C1=CCCC1',\n",
       "  'Cc1cnncc1NC(=O)c1ccc2c(c1)CCC2',\n",
       "  'CC1(O)C=CCCN1C(=O)c1cccc(NS(C)(=O)=O)c1',\n",
       "  'NC(=O)c1ccc(OCc2ncccn2)cc1',\n",
       "  'NC1Nc2ccccc2SC1=O',\n",
       "  'COC(=O)c1ccccc1-n1cnnc1C',\n",
       "  'C=Cc1ccccc1NC(=O)c1cccc(O)c1',\n",
       "  'Cc1ccc(NC(=O)c2ccccc2C(=O)N2CCCCCC2)o1',\n",
       "  'O=CN1CCCCC1C(=O)Nc1cccc2ocnc12',\n",
       "  'C=CC1(O)CCCC(N)(c2ccccc2)N1',\n",
       "  'O=C(NCc1cccc(O)c1)c1ccccn1',\n",
       "  'CCC(C)Oc1ccccc1',\n",
       "  'COc1ccc(C2CN(C(=O)c3ccccn3)CCS2)cc1',\n",
       "  'CC[NH+](CC(=O)Nc1cccc(C2CCCC2)c1)c1cncnc1',\n",
       "  'NC(CN1CCOCC1)c1ccccc1',\n",
       "  'Cc1cccc(N2CCCC(=O)C2)c1',\n",
       "  'Cc1cccc(CS(=O)(=O)NC2CCCC(O)C2)c1',\n",
       "  'O=C(NCC1CCCN(C2CCSCC2)C1)c1csc(CO)c1',\n",
       "  'CC(=O)Nc1ccccc1C1CC=CC1',\n",
       "  'CC1CCCCN1C(=O)COC1CCCCCCCc2ccc1cc2',\n",
       "  'C[N+]1(C)C2CCCC1(N1CCCC1)CC2',\n",
       "  'O=C(O)CN1C=CSC(c2ccc(I)cc2)CC1',\n",
       "  'Nc1cnc(C(=O)O)cn1',\n",
       "  'N#CC1(N)CCCCC1',\n",
       "  'Cc1ccccc1S(=O)(=O)NCc1ccccc1',\n",
       "  'CC(=O)NCc1cccc(N2CCCC(c3ccncn3)C2)c1',\n",
       "  'CC(=O)N1CCC(c2ccc3[nH]ccc3c2)CC1',\n",
       "  'O=C(CN1CCOCC1)Nc1cccc2ncoc12',\n",
       "  'CC(=O)Nc1ccc(-c2ncccn2)cc1',\n",
       "  'CS(=O)CC(=O)NC1CCCCCCC1',\n",
       "  'CC(=O)N1CCC=C1CO',\n",
       "  'CS(=O)(=O)Nc1cncc(-c2ccccc2)c1',\n",
       "  'Cc1ccsc1C(=O)N1CCC(C)(O)CC1',\n",
       "  'Cc1cnc(NC(=O)c2cccnc2)s1',\n",
       "  'O=C(O)c1ccn(CCOc2ccc(F)cc2)n1',\n",
       "  'Cc1noc(Cn2ccc3ccc(C(N)=O)cc32)n1',\n",
       "  'Cc1ccc(NC(=O)COc2cccc(F)c2)s1',\n",
       "  'O=C(c1ccccc1O)N1CCCOCC1',\n",
       "  'CC(=O)NCc1ccc(-c2ccccc2)cn1',\n",
       "  'CC(CNS(=O)(=O)c1ccc2nccnc2c1)Oc1ccccc1',\n",
       "  'COC(C)NC(=O)c1ncsc1N1CCNCC1N',\n",
       "  'Cc1cc(NC(=O)COc2ccccc2)cs1',\n",
       "  'CCN1C2CCNC(N)(c3cccc(C(N)=O)c3)C1CC2',\n",
       "  'Cc1conc1NCC(=O)N1CCCCC1c1ccccc1',\n",
       "  'Cc1cccc(NC(=O)COC2CCCCCCC2)c1',\n",
       "  'COC1CCCN(C(=O)c2ccc(-n3cnnn3)cc2)C1',\n",
       "  'CC1CCCCN(C(=O)Cn2cncn2)C1',\n",
       "  'CC(=O)NCc1ccsc1',\n",
       "  'Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1',\n",
       "  'CCS(=O)(=O)NC(=O)c1ccccc1C',\n",
       "  'COc1ccccc1C(=O)NCc1cccs1',\n",
       "  'CC(NCc1cccnc1)C1=CNC(=O)C1N',\n",
       "  'NCC(=O)c1ccc(-c2ccccc2)s1',\n",
       "  'CC(O)C1COCCN1',\n",
       "  'CC1CCCN1c1noc(-c2ccccc2)n1',\n",
       "  'Nc1ccc(C2CCN(C(=O)CO)CC2)cc1',\n",
       "  'O=C(c1ccccc1)N1CCC1',\n",
       "  'CC(=O)Nc1ccccc1CS(=O)(=O)N1CC=Cc2cc(O)ccc21',\n",
       "  'CS(=O)(=O)Cc1cccc(NC(=O)C2CCCCC2N)c1',\n",
       "  'CC(O)=NC(=O)CN1C=CCN(c2noc(C)n2)C(=O)C1',\n",
       "  'CSc1ccc(NC(=O)C2CCN(Cc3noc(C)n3)C2)cc1',\n",
       "  'Cc1csc(NC(=O)CC2CCCCC2)c1',\n",
       "  'CC(=O)NCc1cccc(F)c1',\n",
       "  'Cc1ccc(NC(=O)CS(=O)C2CCC(N)CC2)cc1',\n",
       "  'CC(=O)N1CCCC(CO)C1',\n",
       "  'CN(C=O)CC(=O)c1ccc(I)cc1',\n",
       "  'O=C(NC1CCCCCCC1)c1cccc2ncoc12',\n",
       "  'COC(=O)C1CCCCN1c1cc(-c2ccccc2)ns1',\n",
       "  'O=C(NCC1CCCS1(=O)=O)c1cc(CO)cs1',\n",
       "  'OC1CCCC(N2CCOCC2)C1',\n",
       "  'CC(NC=O)c1ccccc1',\n",
       "  'CCN1CCCCC1=O',\n",
       "  'Cc1cscc1C(=O)N1CCNC(N)(c2ccccc2)C1',\n",
       "  'COc1ccc(C(=O)NC2CCCCCCC2)cc1',\n",
       "  'CC(O)CN1C(=O)CCc2cc(C(=O)O)ccc21',\n",
       "  'Nc1ncc(C(=O)NCc2cccc(Cl)c2)s1',\n",
       "  'C[NH+](C)CC(=O)Nc1ccccc1',\n",
       "  'O=C(F)NCc1ccc(O)cc1',\n",
       "  'CC1(N2CCOCC2)CC1O',\n",
       "  'O=C(NCc1ccc(Cl)cc1)c1ccsc1',\n",
       "  'CC(O)c1ccccc1NC(=O)c1ccccn1',\n",
       "  'OC(CN1CCCC1)c1nnn[nH]1',\n",
       "  'CCN(C)C(=O)c1ccccc1',\n",
       "  'Cc1nc(N2CCCC2C=Nc2cccc3c2OC=COC3)no1',\n",
       "  'CC(=O)NCc1cccc(O)c1',\n",
       "  'NC1CCCCC1C(=O)N=Cn1cncn1',\n",
       "  'CONC(=O)c1ccccc1C',\n",
       "  'CS(=O)c1cccc(NC(=O)C2CC2)c1',\n",
       "  'CC1([N+](=O)[O-])CCCCN1C=O',\n",
       "  'Cc1noc(CNC(=O)c2ccc3c(c2)CC(=O)N3C)n1',\n",
       "  'OC(CN1CCNCC1)c1ccccn1',\n",
       "  'Cc1ccc(OCC(=O)Nc2cncnc2)cc1',\n",
       "  'Cc1csc(C(=O)NCc2cccc(O)c2)c1',\n",
       "  'NC(=O)c1ccc(Nc2ccncn2)cc1',\n",
       "  'CCS(=O)(=O)N1CCc2c(cccc2C(=O)NC)C1',\n",
       "  'Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)s1',\n",
       "  'Cc1cccc(NC(=O)CSc2cccnn2)c1',\n",
       "  'CC(=O)CNS(=O)(=O)c1cccc2ccncc12',\n",
       "  'O=Cc1ccc(NS(=O)(=O)c2ccccc2)nc1',\n",
       "  'CS(=O)(=O)Nc1ccc(C(=O)NC2CCCCCCC2)cc1',\n",
       "  'Nc1ncc(-c2ccccc2Br)s1',\n",
       "  'O=C(O)c1ccsc1N1CCOCC1',\n",
       "  'COC(=O)c1cccs1',\n",
       "  'CC(N)c1nccn1CC(=O)n1ccc2cccc(Br)c21',\n",
       "  'COc1c[nH]nc1C(=O)NC1CCN(S(C)(=O)=O)CC1',\n",
       "  'CCn1nnnc1C(=O)N1CCCCC1Oc1cccnc1',\n",
       "  'CC(O)c1ccc(N2CCOCC2)cc1',\n",
       "  'CC1CN(c2cccc(C#N)c2)CO1',\n",
       "  'CC(c1cccc2c1OCO2)N1CCN(CF)CC1',\n",
       "  'CS(=O)(=O)N1CCC(c2ccccc2Cl)CC1',\n",
       "  'Cc1ccc(COC(=O)CNc2nc(C)no2)cc1',\n",
       "  'CC(O)CNc1cscn1',\n",
       "  'COC1CC(NC(=O)c2ccncc2C)CS1',\n",
       "  'O=C(Cn1ccc(Cl)n1)N1CCNC(c2ccccc2)C1',\n",
       "  'NCC(=O)N1CCC=C(c2ccc3c(c2)OCCCO3)CC1',\n",
       "  'CCNc1cccc(C(=O)N2C=CCC2)n1',\n",
       "  'CC(NC(=O)CN1CCCCCC1C)c1ccccc1',\n",
       "  'CC(=O)NCc1cccc(OC2CCSC2)c1',\n",
       "  'CN1CCC(C(=O)Nc2cnncc2CO)CC1',\n",
       "  'CN1C2CCC1CN(C(=O)c1cccs1)CC2',\n",
       "  'CC(=O)Nc1cccc(C2=CC(=O)CCN2)c1',\n",
       "  'CC(NCc1ccncc1)c1ccc2c(c1)CCN2',\n",
       "  'CC(CN1CCCc2ccccc21)n1cc(CO)cn1',\n",
       "  'CN1C=C(C(=O)Nc2cc(CS(=O)(=O)c3ccccc3)ccn2)CC1',\n",
       "  'CN1CCN(C(=O)C=Cc2cccnc2)CC1',\n",
       "  'Nc1cc(C(=O)N=Cc2ccncc2)n[nH]1',\n",
       "  'Cc1ccc(C(=O)NC2CCCCCCC2)cc1',\n",
       "  'CC(CN1CCC2(CC1)OCCO2)Oc1cccc(C#N)c1',\n",
       "  'O=C(NC1CCC(O)CC1)c1cccs1',\n",
       "  'O=C(c1cccc(Nc2ccncn2)c1)N1CCOCC1',\n",
       "  'Cc1ccccc1N1C2CCNCC1CC2',\n",
       "  'CCN(Cc1cccc(O)c1)C(=O)C1CCCCC1',\n",
       "  'Cc1ccccc1NC(=O)COC1CCSCC1',\n",
       "  'NC1NC=CNCC1OCC(=O)Nc1ccccc1-c1ccsc1',\n",
       "  'Cc1ncnn1CC(=O)N1CCN(c2ccccc2C#N)CC1',\n",
       "  'O=C(CO)Nc1cccc(-c2ncco2)c1',\n",
       "  'Cc1noc(CNC(=O)c2ccc(-c3ccccc3)s2)n1',\n",
       "  'NC1NCC(N)(c2cccs2)C2CCC1N2',\n",
       "  'Cc1cn(C(=O)COc2ccc(N)cc2)cn1',\n",
       "  'NC1C=CNC(C(=O)NCc2cccc3ccncc23)=C1',\n",
       "  'Cc1ccc(C(=O)N2CCC3CCC(N)(C2)N3)cc1',\n",
       "  'CC(O)NC(=O)c1cccc2c1CC=CN2Cc1ccncc1',\n",
       "  'O=C(NCc1cccc2c1OCO2)C1CC1',\n",
       "  'O=C(CO)Nc1cccc(-c2nnn[nH]2)c1',\n",
       "  'C#CC(=O)Nc1ccccc1C',\n",
       "  'CC(=O)Nc1ccc(OCC(=O)N2CCNC(N)C2)cc1',\n",
       "  'CC(=O)N1CCCCC1c1cccc(-n2cnnc2)c1',\n",
       "  'Nc1nnc(C(=O)NCc2cccc(O)c2)s1',\n",
       "  'CN1C=CCC(C(=O)NCc2ccccc2)C1',\n",
       "  'Nc1cnc(N2CCCC2)nc1',\n",
       "  'NC1CCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)CC1',\n",
       "  'CC(=S)Nc1ccc(CC(=O)N2CCOCC2)cc1',\n",
       "  'Cc1ccc(C(=O)NC2CCC(O)CC2)s1',\n",
       "  'O=C(CS)NC1CCC(F)CC1',\n",
       "  'CS(=O)(=O)N1CCCC(COc2cccc(C(N)=O)c2)C1',\n",
       "  'CCN1CCC(C(=O)NC2CCCCCCC2)CC1',\n",
       "  'Cc1ccc2c(C3CCN(C(=O)CO)CC3)c[nH]c2c1',\n",
       "  'CCOC(=O)c1ccc(NCc2cscn2)cc1',\n",
       "  'O=C(Nc1ncn[nH]1)c1cccc(N2CCN=C(O)C2)c1',\n",
       "  'NCc1cnccc1C(=O)NC1CCCCCCC1',\n",
       "  'O=C(NC1CCCC1O)c1ccccc1',\n",
       "  'CONC(=O)Cc1cccc(S(=O)(=O)NCc2ncno2)c1',\n",
       "  'CC(=O)N1C=C(c2ccncc2)CC1',\n",
       "  'NC(=O)c1cc(CN2CCSC(=O)C2)cs1',\n",
       "  'Nc1nnc(-c2ccccc2N2CCCC2)o1',\n",
       "  'Cc1cc(C(=O)NC2CCCCCCC2)cs1',\n",
       "  'N#Cc1ccc(NC(=O)Cc2cccc(O)c2)s1',\n",
       "  'Cc1nc(-c2cccc(C(=O)N3C=CCC3C)c2)no1',\n",
       "  'CC(NC(=O)c1cccc2c1C=CNC2N)S(=O)c1ccccn1',\n",
       "  'Cc1cccc(C(=O)N2CCN=CC2O)c1',\n",
       "  'Cc1ccc(NC(=O)Cc2ccc3c(c2)CC=C3)nn1',\n",
       "  'Cc1ccc(C(=O)NCc2ccccc2O)s1',\n",
       "  'NC(=O)c1ccc(N=Cc2ccc(N3CCSCC3)cc2)cn1',\n",
       "  'COc1ccc(C(=O)NCc2nccs2)c([N+](=O)[O-])c1',\n",
       "  'CC1COCC1C(=O)NCc1ccccc1',\n",
       "  'Cc1nnc(NC(=O)c2cccc(Br)c2)s1',\n",
       "  'Cc1nc(Nc2cccnc2)nc(-c2ccccc2)n1',\n",
       "  'C=C1CCCCC1NC(=O)c1cccnc1CS(=O)(=O)c1ccccc1',\n",
       "  'CC(=O)Nc1cccc(COc2cncnc2)c1',\n",
       "  'Cc1ccc(CNS(=O)(=O)c2ccncc2)cc1',\n",
       "  'CC(=O)Nc1ccccc1C1SCNC1(C)O',\n",
       "  'CC(O)CS(=O)(=O)Nc1cccc(-c2nnc(N)s2)c1',\n",
       "  'C=C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1',\n",
       "  'Cc1ncnn1CC(=O)N1CCCC(c2ccccc2)C1',\n",
       "  'O=C1NCC(=C2CCCN(CC(O)c3ccsc3)C2)S1',\n",
       "  'CC(CNS(C)(=O)=O)OCc1ccccc1',\n",
       "  'Cc1ccccc1NS(=O)(=O)CCO',\n",
       "  'O=S(=O)(Cc1ccccc1)NC1CC=CCC1',\n",
       "  'CCN1CCN(C(=O)c2cccc(CS(C)=O)c2)CC1',\n",
       "  'COc1ccccc1CN1CC2CCC1CN(C1CCCCS1)C2',\n",
       "  'Cc1cccc(N=C(O)c2cnccn2)c1',\n",
       "  'CC(=O)N1C=C(c2ccccc2Nc2cncnc2)CC1',\n",
       "  'CC1C=CN(C(=O)Cn2cccn2)C1',\n",
       "  'Cc1cscc1NC(=O)Cc1cccc(Cl)c1',\n",
       "  'Nc1cccc(C(=O)Nc2nncs2)c1',\n",
       "  'O=C(Cc1ccsc1)N1CCC(O)CC1',\n",
       "  'NC(=O)c1cccc(C=NC2CCCSC2)c1',\n",
       "  'CC1CCCN(C(=O)Cc2ccc3cnccc3c2)CC1',\n",
       "  'Nc1ccc(C(=O)NCc2cncs2)cc1',\n",
       "  'Nc1cc(COc2ccc(C(=O)N3CCCCC3)cc2)cnn1',\n",
       "  'Nc1nccc(-c2ccccc2[N+](=O)[O-])n1',\n",
       "  'O=C(c1cccc(-n2cnnc2CO)c1)N1CCCCC1',\n",
       "  'CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1',\n",
       "  'NC1CN(CC(=O)c2ccc(O)cc2)CCN1',\n",
       "  'CC1CC1NC(=O)c1ccc(SCc2ccccc2)cc1',\n",
       "  'Cc1csc(NC(=O)COc2ccccc2)n1',\n",
       "  'CC1CCN(C(=O)COc2ccccc2)CC1',\n",
       "  'Cc1ccsc1NC(=O)COC1CCCCS1',\n",
       "  'CS(=O)(=O)NCc1ccccc1C(=O)N1CCOCC1',\n",
       "  'Cc1cscc1C(O)CN1CCOCC1',\n",
       "  'Nc1cccc(C(=O)NCC(O)c2cccs2)c1',\n",
       "  'O=C1NCCN1Cc1cccc2cccnc12',\n",
       "  'Cc1cscc1NC(=O)c1ccccc1C(N)=O',\n",
       "  'Cc1noc2c(CN3CCC4CCC(N4)C3=O)cccc12',\n",
       "  'Cc1noc(N2CCCC(C(=O)NC3CCCCCCC3)C2)n1',\n",
       "  'CC(NC(=O)c1cccc2ccoc12)S(C)=O',\n",
       "  'Cc1nnccc1N1CCNCC1(N)C(=O)c1ccccc1',\n",
       "  'Cc1cccc(NC(=O)C2CC3CCC2C3)c1',\n",
       "  'CC(C1CCC(NS(C)(=O)=O)CC1)N1CC=CCC1',\n",
       "  'CN(C)c1ccccc1C(=O)NC1CCCCCCC1',\n",
       "  'C=NC(=O)c1cccc(N2CCOCC2)c1',\n",
       "  'NC1N=CC(C(=O)NCc2ccncc2)=CN1',\n",
       "  'Nc1ncnc(C(=O)NCc2ccccn2)n1',\n",
       "  'NS(=O)(=O)c1cccc(C2CCCCN(C=O)C2)c1',\n",
       "  'NC1CN(C(=O)c2cccc(-c3ncno3)c2)CC2CCC1N2',\n",
       "  'CS(=O)c1cccc(C(=O)Nc2ccsc2)c1',\n",
       "  'COC(=O)C1CC(N)(c2ccc3[nH]ccc3c2)CCN1',\n",
       "  'NN1CCCC1C(=O)O',\n",
       "  'CC(Oc1ccc(Br)cc1)C1(N)NCCNC1N',\n",
       "  'O=C(COCc1ccc(F)cc1)Nc1nccs1',\n",
       "  'Cc1cccc(NC(=O)Cc2ccncc2)c1',\n",
       "  'CC(=O)NCC(O)c1ccc2c(c1)CCC2',\n",
       "  'CC(=O)NCc1nc2cccc(S(=O)(=O)NC3CCCCCCC3)c2s1',\n",
       "  'O=C(c1ccccn1)N1C=CC(c2ccccc2O)C1',\n",
       "  'NC(=O)C1CN(CC2(O)CCSC2)CCO1',\n",
       "  'COC1CCCN(C(=O)c2cnns2)C1',\n",
       "  'NC1CCCS1(=O)=O',\n",
       "  'Cc1ccc(NS(=O)(=O)Cc2ccc3[nH]ccc3c2)cc1',\n",
       "  'CC(=O)N1CC=C(COc2ccccc2)CC1',\n",
       "  'NC1CCCCC1N1CCN(C(=O)c2ccc(Cn3cccc3)cc2)CC1',\n",
       "  'O=C(Nc1cccc(-c2cncnc2)c1)C(S)S',\n",
       "  'NC(=O)C1OCCCC1OCc1ccsc1',\n",
       "  'O=C(Nc1cccc(CO)c1)C1CC=CC1',\n",
       "  'Clc1cccc(CN2C3CCNCC2CC3)c1',\n",
       "  'CN(C)C(=O)CSc1cccnn1',\n",
       "  'CC(=O)c1ccc(NS(C)(=O)=O)cc1',\n",
       "  'Cc1ccc(NC(=O)c2ccccc2)s1',\n",
       "  'Cc1noc(-c2ccccc2NC(=O)C2CNCS2)n1',\n",
       "  'CC1OCCC1NC(=O)c1cccc(S(C)(=O)=O)c1',\n",
       "  'NC1=Cc2c(cccc2C(=O)O)C1',\n",
       "  'NC1CN(C(=O)c2cccc(Cn3cccc3)c2)CCN1',\n",
       "  'Cc1ccc(C(O)CNS(=O)(=O)c2cccnc2)cc1',\n",
       "  'O=C(NCc1ccccn1)C1CCCC(O)C1',\n",
       "  'CS(=O)(=O)c1cccc(CNC(=O)c2ccc[nH]2)c1',\n",
       "  'Cc1cccc(N2CCN(C(=O)CO)CC2)c1',\n",
       "  'Cc1noc(C2CC=CN2C(=O)c2cccc3c2OCO3)n1',\n",
       "  'Cc1ccsc1NC(=O)COc1cccc(C(N)=O)c1',\n",
       "  'O=C(CN1CCOCC1)n1ccc2cccc(-c3ncon3)c21',\n",
       "  'NC(=O)c1cccc(NC2CCCS2)n1',\n",
       "  'Nc1ccoc1C(=O)N1C=CC(c2ccccn2)C1',\n",
       "  'OCC(c1ccccc1)N1CCOCC1',\n",
       "  'COc1cccc(C(=O)N2C3C=CCC2CC3)c1',\n",
       "  'NCC(=O)N1CCN(c2ccncc2)CC1',\n",
       "  'Cc1ccccc1CN1CCSCC1',\n",
       "  'Cc1cccc(NC(=O)c2ccc[nH+]c2)c1',\n",
       "  'CC1CCCCC1NC(=O)c1cnoc1',\n",
       "  'Nc1scnc1C(=O)O',\n",
       "  'Cc1cc(C(=O)NCc2cccc(S(C)(=O)=O)c2)cs1',\n",
       "  'NC(=O)c1cccc(NS(=O)(=O)CC2=CCCO2)c1',\n",
       "  'Cc1cnnc(NC(=O)COc2cccc(F)c2)c1',\n",
       "  'CC(Nc1ccccc1)C1(N)CCC(O)NC1',\n",
       "  'Cc1noc(Nc2ccccc2C2NC3CCNC3S2)n1',\n",
       "  'Cc1nnccc1NC1CCS(=O)(=O)C1',\n",
       "  'CC(CNS(=O)(=O)c1ccccc1N)c1cccnc1',\n",
       "  'Nc1cnnc(-c2ccc(NC(=O)CC3CC=CC3)cc2)c1',\n",
       "  'NS(=O)(=O)c1cccc(NC(=O)C2CC(O)CCO2)c1',\n",
       "  'Cc1ccc(CN2CCCC(O)(CN(C)S(=O)(=O)c3ccccc3)CC2)cc1',\n",
       "  'Cc1ccc(CN2CCCC2c2ccccc2)o1',\n",
       "  'Cc1noc(-c2ccc(NC(=O)C3C=CCC3)cc2)n1',\n",
       "  'Cc1sccc1C(=O)N(C)Cc1cccc2c1OC=CO2',\n",
       "  'CC(=O)N1CCCC(c2nnn[nH]2)C1',\n",
       "  'CC1CNCCN(c2ccc(S(=O)(=O)c3cccnc3)cc2)C1',\n",
       "  'CC(Oc1ccccc1)C1(N)NCCNC1N',\n",
       "  'CCNc1nc(-c2ccccc2)no1',\n",
       "  'COc1ccc(C(=O)NCC2CCCSC2)cc1',\n",
       "  'O=CN1C=CC(c2ccccc2)C1',\n",
       "  'C=C(C(=O)N1C=CNCC(C)C1)c1ccc2ccncc2c1',\n",
       "  'CC1CCC(Nn2ccnc2)CC1',\n",
       "  'Nc1ncncc1C(=O)NCc1ccc(Cl)cc1',\n",
       "  'NC1CN(C(=O)c2occc2CNC2CC2)CCN1',\n",
       "  'Nc1ccnnc1CF',\n",
       "  'NC(=O)c1ccc(N=Cc2cccnc2)cc1',\n",
       "  'NC1NC=Cc2c(C(=O)NCc3ccccn3)cccc21',\n",
       "  'CN1CCN(c2ccc(O)cc2)CC1',\n",
       "  'CC(c1ccccc1)C1(N)NCCC2(N)CCC1N2',\n",
       "  'CS(=O)(=O)Nc1cnnc(-c2ccccc2O)c1',\n",
       "  'Cc1ccc(C(=O)NCc2cccc(O)c2)s1',\n",
       "  'Nc1cncnc1-c1ccc(Br)cc1',\n",
       "  'CC(=O)N=Cc1cccnc1',\n",
       "  'NC(=O)c1cccc(Nc2ncccn2)c1',\n",
       "  'CC1CCC(NC(=O)CSc2cnn(-c3ccccc3)n2)CC1',\n",
       "  'NC(=O)C1CCN(C=O)CC1',\n",
       "  'Cc1ccc(NC(=O)COc2cccc3cn[nH]c23)s1',\n",
       "  'CC1=CCN(C(=O)c2ccco2)c2cccc(C)c21',\n",
       "  '[O-][NH2+]CF',\n",
       "  'Cc1ccc(C(=O)N2CCOC(c3ccccc3)C2)s1',\n",
       "  'CS(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1',\n",
       "  'CN1CCC(C(=O)NCc2ccccc2)C1',\n",
       "  'CSC1CC1C(=O)Nc1cccc(OCc2ccsc2)c1',\n",
       "  'CC1CCCCC(N)(C(O)c2cccc3c2OCO3)N1',\n",
       "  'CS(=O)(=O)Cc1ccccc1NC(=O)C1CC=CC1',\n",
       "  'CC1CC1C(=O)Nc1cccc(-c2ccncn2)c1',\n",
       "  'Cc1nc(-c2cccc(N3CCOC3)c2)no1',\n",
       "  'CCNC(=O)c1cccnc1',\n",
       "  'C#CC(=O)Nc1ccccc1F',\n",
       "  'CN1C=CCC=C1c1ccccc1',\n",
       "  'Cc1ccc(N2CCCC2C(=O)O)s1',\n",
       "  'O=C(Nc1csc(-c2ccccc2)c1)c1cccc[nH+]1',\n",
       "  'CCN1CCC2CCC(C1)N2',\n",
       "  'CC(=O)N1CCCC(c2cccc3c2OCO3)C1',\n",
       "  'Cc1conc1NC(=O)Cc1ccc2c(c1)CCC2',\n",
       "  'CCN1C2CCC1C(=O)CNC2',\n",
       "  'O=C(CO)N1CCC(c2ncno2)CC1',\n",
       "  'O=C(CO)Nc1nc[nH]n1',\n",
       "  'Cc1ccc(NC(C)c2ccccc2)o1',\n",
       "  'Cc1ccc(NC(=O)COc2ccncc2)cc1',\n",
       "  'Cc1noc(CNC(=O)c2cccc(N3CCNCC3N)c2)n1',\n",
       "  'CN(C)S(=O)(=O)c1ccccc1C(=O)NC1CCCCCCC1',\n",
       "  'O=C(Nc1nncs1)c1ccccc1O',\n",
       "  'NC1CC1C(=O)Nc1ccc(CSc2cccnn2)cc1',\n",
       "  'O=C(NC1CCCCCCC1)c1cccc(N2CCNC2)c1',\n",
       "  'NC1CN(c2ccccc2C(=O)NC2CCCCCCC2)CCN1',\n",
       "  'CCNC(=O)c1ccccc1',\n",
       "  'CN(Cc1ccc(Cl)cc1)C(=O)C1CCNCC1',\n",
       "  'COc1cccc(NC(=O)Cc2nccs2)c1',\n",
       "  'Cc1occc1C(=O)NCc1ccccc1F',\n",
       "  'CN1CCC2CCC(C1)N2Cc1cccc2c1OC=CO2',\n",
       "  ...},\n",
       " 3000,\n",
       " 3242,\n",
       " 0,\n",
       " 0,\n",
       " 242)"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "generate_molecules(runner.vae, [])"
   ]
  }
 ],
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   "name": "Copy of google_colab.ipynb",
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