{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pickle, h5py\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt\n",
    "import os\n",
    "\n",
    "def load_from_HDF(fname):\n",
    "    \"\"\"Load data from a HDF5 file to a dictionary.\"\"\"\n",
    "    data = dict()\n",
    "    with h5py.File(fname, 'r') as f:\n",
    "        for key in f:\n",
    "            data[key] = np.asarray(f[key])\n",
    "            if isinstance(data[key][0], np.bytes_):\n",
    "                data[key] = data[key].astype(str)\n",
    "    return data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# get smiles txt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "合并后的唯一 SMILES 数量: 65119\n"
     ]
    }
   ],
   "source": [
    "cpg0016 = load_from_HDF('cpg0016_data_dayu5.h5')\n",
    "unique_smiles = np.unique(cpg0016['canonical_smiles'])\n",
    "print(f\"合并后的唯一 SMILES 数量: {len(unique_smiles)}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12',\n",
       "       'c1nc(CC2CCNCC2)c[nH]1',\n",
       "       'C(=Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1', ...,\n",
       "       'C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(-c3ccccc3)on2)OCc2cnnn2CCCC1=O',\n",
       "       'C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O',\n",
       "       'C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc2cnnn2CCCC1=O'],\n",
       "      dtype='<U227')"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# # 从 HDF5 文件加载数据\n",
    "BBBC047 = load_from_HDF('BBBC047_data.h5')\n",
    "\n",
    "BBBC047['canonical_smiles'] = BBBC047['canonical_smiles'].astype(str)\n",
    "\n",
    "BBBC047['canonical_smiles']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "合并后的唯一 SMILES 数量: 66530\n"
     ]
    }
   ],
   "source": [
    "# # 从 HDF5 文件加载数据\n",
    "BBBC036 = load_from_HDF('BBBC036_data.h5')\n",
    "cpg0016 = load_from_HDF('cpg0016_data.h5')\n",
    "\n",
    "BBBC036['canonical_smiles'] = BBBC036['canonical_smiles'].astype(str)\n",
    "\n",
    "# # 获取两个数据集的唯一 SMILES 并合并\n",
    "all_smiles = np.concatenate([cpg0016['canonical_smiles'], BBBC036['canonical_smiles']])\n",
    "unique_smiles = np.unique(all_smiles)\n",
    "\n",
    "print(f\"合并后的唯一 SMILES 数量: {len(unique_smiles)}\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "66530 66530\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "\n",
    "def standardize_smiles(smiles_list):\n",
    "    standardized = []\n",
    "    for smiles in smiles_list:\n",
    "        try:\n",
    "            mol = Chem.MolFromSmiles(smiles)\n",
    "            if mol is not None:\n",
    "                canonical_smiles = Chem.MolToSmiles(mol)\n",
    "                standardized.append(canonical_smiles)\n",
    "        except:\n",
    "            continue\n",
    "    return standardized\n",
    "\n",
    "# 使用示例\n",
    "standardized_smiles = standardize_smiles(unique_smiles)\n",
    "print(len(standardized_smiles), len(unique_smiles))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 不要转成 UTF-8， 直接存。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ TXT 文件已保存，路径: image_all_unique_smiles.txt，包含 66530 个唯一 SMILES\n",
      "✅ CSV 文件已保存，路径: image_all_unique_smiles.csv\n"
     ]
    }
   ],
   "source": [
    "txt_path='image_all_unique_smiles.txt'\n",
    "csv_path='image_all_unique_smiles.csv'\n",
    "\n",
    "# 假设 unique_smiles 是包含字节类型的列表\n",
    "# 先将所有元素转换为字符串\n",
    "# standardized_smiles = [s.decode('utf-8') if isinstance(s, bytes) else s for s in standardized_smiles]\n",
    "\n",
    "# 保存为 TXT 文件\n",
    "with open(txt_path, 'w', encoding='utf-8') as f:\n",
    "    f.write('\\n'.join(standardized_smiles))\n",
    "print(f\"✅ TXT 文件已保存，路径: {txt_path}，包含 {len(standardized_smiles)} 个唯一 SMILES\")\n",
    "\n",
    "# 保存为 CSV 文件\n",
    "df = pd.DataFrame({'SMILES': standardized_smiles})\n",
    "df.to_csv(csv_path, index=False, encoding='utf-8')\n",
    "print(f\"✅ CSV 文件已保存，路径: {csv_path}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate ECFP4 embedding for all smiles\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "15413\n"
     ]
    }
   ],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "\n",
    "# 使用合适的dtype参数以字符串形式加载数据\n",
    "unique_smiles = pd.read_csv('CP_unique_smiles.csv')\n",
    "print(len(unique_smiles))\n",
    "unique_smiles = unique_smiles['SMILES'].tolist()\n",
    "# unique_smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 56,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "'Cc1ccc(-n2cnc3ccc(C)c4nc(C)cc2c34)cc1' in unique_smiles"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### 统一转为标准的smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "65119 65119\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "\n",
    "def standardize_smiles(smiles_list):\n",
    "    standardized = []\n",
    "    for smiles in smiles_list:\n",
    "        try:\n",
    "            mol = Chem.MolFromSmiles(smiles)\n",
    "            if mol is not None:\n",
    "                canonical_smiles = Chem.MolToSmiles(mol)\n",
    "                standardized.append(canonical_smiles)\n",
    "        except:\n",
    "            continue\n",
    "    return standardized\n",
    "\n",
    "# 使用示例\n",
    "standardized_smiles = standardize_smiles(unique_smiles)\n",
    "print(len(standardized_smiles), len(unique_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# 标准化大概率会删除或者改变部分 smiles\n",
    "\n",
    "'Cc1ccc(-n2cnc3ccc(C)c4nc(C)cc2c34)cc1' in standardized_smiles "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "import numpy as np\n",
    "import pickle\n",
    "\n",
    "def smiles_to_ecfp4(smiles_list, radius=2, n_bits=2048):\n",
    "    \"\"\"\n",
    "    将SMILES列表转换为ECFP4特征向量。\n",
    "\n",
    "    参数:\n",
    "    smiles_list (list): SMILES字符串列表。\n",
    "    radius (int): ECFP的半径，默认为2（即ECFP4）。\n",
    "    n_bits (int): 特征向量的长度，默认为2048。\n",
    "\n",
    "    返回:\n",
    "    dict: 一个字典，键为SMILES字符串，值为对应的ECFP4特征向量。\n",
    "    \"\"\"\n",
    "    ecfp4_dict = {}\n",
    "    new_smiles = []\n",
    "    \n",
    "    for smiles in smiles_list:\n",
    "        mol = Chem.MolFromSmiles(smiles)\n",
    "        if mol is not None:\n",
    "            # 替换编码器\n",
    "            new_smiles.append(smiles)\n",
    "            ecfp4 = AllChem.GetMorganFingerprintAsBitVect(mol, radius=radius, nBits=n_bits)\n",
    "            ecfp4_dict[smiles] = np.array(ecfp4, dtype=np.float32)\n",
    "        else:\n",
    "            print(\"Error in \", smiles)\n",
    "            # 如果SMILES无法解析为分子，则填充一个全零的向量\n",
    "            # ecfp4_dict[smiles] = np.zeros(n_bits, dtype=np.float32)\n",
    "    \n",
    "    return ecfp4_dict, new_smiles\n",
    "\n",
    "# 从字典中提取SMILES列表\n",
    "smiles_list = unique_smiles\n",
    "\n",
    "# 计算ECFP4特征\n",
    "ecfp4_features_dict, new_smiles = smiles_to_ecfp4(smiles_list)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "65119 65119 65119\n"
     ]
    }
   ],
   "source": [
    "print(len(smiles_list), len(ecfp4_features_dict), len(new_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 保存为 pickle 文件\n",
    "with open('./smiles_emb/cpg0016_ECFP4_emb2048.pickle', 'wb') as f:\n",
    "    pickle.dump(ecfp4_features_dict, f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{b'Brc1c(Br)c(Br)c2[nH]nnc2c1Br': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1c(CSc2nc3ccccc3s2)nc2ncccn12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1c(NC2=NCCN2)ccc2nccnc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1cc(Br)c2nc(-c3cccs3)ccc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(-c2csc(NN=Cc3ccco3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(C2NCCS2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(C=CC=NNc2nc3ccccc3s2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc2c(c1)C(OC1CN3CCC1CC3)c1ccccc1CS2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc2c(c1)CN1CCCC1=N2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccc2nc(N3CCCC3)sc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1cccc(OCCN2CCc3ccccc3C2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'Brc1ccccc1C1Nc2cccc3cccc(c23)N1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCN(C)C(C)Cc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCN(C)CCCOc1ccc(Cl)cc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCN(C)Cc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCN1C(C)=C(C(=O)CCO)C(c2cccc(-n3oo3)c2)C(C(=O)OC)=C1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCNC(=O)C1=CC(C2CC2)C(CCCO)C(OCC)O1': array([0., 0., 0., ..., 0., 0., 1.], dtype=float32),\n",
       " b'C#CCOC(=O)C1=CCCN(C)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)C(C(C)CC)n3cc(C(N)CC(C)C)nn3)CC2)n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCOc1ccc(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCOc1ccc(C=C2SC(=S)N(Cc3cccnc3)C2=O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#CCSc1nnc(-c2ccc(O)cc2)o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(#CCN1CCCC1)CN1CCCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCOCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Cc1cc(C=Cc2ccccc2)ncn1)c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Cc1ccccc1)C=NN1CCN(c2ccccn2)CC1': array([0., 0., 0., ..., 0., 1., 0.], dtype=float32),\n",
       " b'C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Cc1ccccc1)CSc1nnc(-c2ccccn2)n1Cc1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Cc1ccccc1)CSc1nnc(-c2ccncc2)n1Cc1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NN(c1ccccc1)c1ccccc1)c1ccc(N2CCOCC2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NN1CCN(Cc2cccc3ccccc23)CC1)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NN=Cc1ccccc1)c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NNc1ccccn1)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=NNc1nc2ccccc2[nH]1)C1CCCCC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Nc1nc2ccccc2n1CCN1CCCCC1)c1cccs1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(=Nn1cnnc1)c1nc2ccccc2[nH]1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C(CNC1C2CC3CC(C2)CC1C3)CN1CCOCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1=C(CCNc2nnnn2-c2ccccc2)CCCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1=C(CN2CCOCC2)COc2c1cccc2OCC1CNCCO1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1=C(c2ccccc2)Nc2nnnn2C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1CCC(CNc2c3c(nc4nnnn24)CCCC3)CC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1CCCCCC2(CCCCC1)OCC(CN1CCOCC1)O2': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1CCN=C(Nc2nc3c(s2)CCCC3)CC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C1CCc2nnnn2CC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C(=O)c1ccccc1)C(C)CC(=O)c1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C(=O)Nc1ccc(NC(C)C)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1(O)OC(=O)C=C1OC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1CC=C(C(=O)O)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1CCC(C)=CC1c1c(OC)cc(C)cc1OC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1COc2cc3oc(=O)ccc3cc2O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)C1OC2CCC3(C)C4(C)c5[nH]c6cc(Cl)c7c8c6c5C(OC(C)(C)C5CC(C(=C)C7)C85O)C4CCC3(O)C23OC3C1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)CN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)CN=C(S)NNC(=O)CCn1c2ccccc2c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OC)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)COc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)cc2)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C(c1ccc(O)cc1)c1ccc(O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C(C2(C)C(OC(C)=O)CC(=O)OC(C)(COC(C)=O)C2CC(=O)OC)C(OC=O)C(OC(=O)C(OC(C)=O)C(C)CC)C2(C)C(c3ccoc3)CC(=O)C12O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C(N)CC2CC1C2(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C2=CC(=O)OC(c3ccoc3)C2(C)CCC1C1(C)C=CC(=O)C(C)(C)C1CC(=O)OC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(O)C(=O)OC)C12C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(OC(C)=O)C(C)(C)C(CC(=O)OC)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CC2COC(=O)C2(Cc2ccc3ccccc3c2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CCC(C2CC(=O)OC2=O)C(=O)CCC2C1CC2(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(C(OO)c2ccc[nH]2)C(C)(C(C)C)C41C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CCC2C(CC2(C)C)C(=C)CCC1=NO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1CCC2C(CC2(C)C)C(=O)CCC1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1SC(=Nc2c(C)cccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1c2cc3c(cc2N=C(S)N1Cc1ccccc1)OCO3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=C1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC(=O)N=c1sc2ccccc2n1-c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC(=O)c1ccc2ccccc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(=O)CCCN1CCN(C)CC1)C(O)C1C(C)(C)CCC(O)C12C': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'C=CC12CN(C)C3C4COC(CC41)C1(C(=O)Nc4ccccc41)C32': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3Cl)n2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(C(=O)CC(NC(C)=O)c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)C(=C2SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)SC1=NCc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)C(=Cc2ccc3c(c2)CCCN3CCC)C(=O)NC1=S': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)C(=Cc2ccco2)C(C(=O)OC)=C1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=C(C)NCc2cc(OC)cc(OC)c2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=C(C)NCc2cccnc2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=C(CC)NCc2cc(OC)cc(OC)c2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc(N(CC)CC)cc2)C1=O': array([0., 0., 0., ..., 0., 0., 1.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=CC=CNc2ccccc2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(=CNc2ccc(OC)cc2C)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1C2CCCC1CC(NC(=O)Nc1cc(C)cc(C)c1)C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CC(C)N(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN1CCc2nc(N)sc2CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCN=Cc1sc2ccc(OCC)cc2c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=O)NC(=O)COC(=O)C(C#N)=Cc1cc(C)n(CC(C)C)c1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=S)N1CCC(Cc2ccccc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(=S)NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC(S)=NN=Cc1ccc(C)cc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNCCCCOc1ccc(OCc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1[nH]cnc2c3ccccc3nc1-2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1nnc(C)c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOC(=O)C1=CC(c2csc3ccccc23)C(CCCO)C(OCC)O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1c(CNc2nccs2)cccc1OCC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccc(C=C2SC(=S)N(CCC(=O)O)C2=O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccc(C=NN2C(=O)C(CC(=O)Nc3ccc(F)cc3F)SC2=NC)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccc(C=Nc2ccc(Cl)cc2)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccc2ccccc2c1CNCCCN1CCOCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccc2nnc(C)n2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccccc1OCC(O)CNC(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOc1ccn(C)c(=O)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCS(=O)(=O)c1cccc2cccnc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSC1=NC(=Cc2cc(OC)c3c(c2)OCO3)C(=O)S1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSC1=NC(=Cc2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSC1=Nc2sccc2C2=NC(=O)CN12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1cc(C)nc2c(-c3ccccc3)cnn12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1n[nH]c(-c2cccs2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1nc(N)c2c(C)c(C)sc2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCSc1nnc2c3cccc(C)c3nc-2[nH]1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CC[n+]1c(-c2ccc(OC)cc2)csc1NNC(=O)Nc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1c(C)nc(-c2ccccc2)nc1NN=C(C)c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1c(C)nc(-c2ccccc2)nc1NN=Cc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1c(C)nc(SC)nc1Nc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cc(C=C2NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1ccc(OCC(O)COCC)c(OC)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(C=NNC(=O)CCCNc2ccc(C)cc2)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(C=NNC(=O)CNc2ccccc2OC)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(C=Nn2c(C)nnc2C)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1cccc(OC)c1OCCOCCn1ccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1ccccc1OCC(=O)NN=Cc1ccccc1OCC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1ccccc1OCC(O)CNC(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCc1ccccc1OCCCCN1CCCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(-c2cccnc2Cl)nc2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=NC(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=NC(=O)c2cccs2)sc2cc(NC(C)=O)ccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(C)cc2)c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(C)cc(C(=O)COC(=O)COc2ccccc2C#N)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(C)cc(C(=O)COc2nncc3ccccc23)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(N)=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(N=Cc2ccc3c(c2)OCO3)nc2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(Oc2cc(C)ccc2C)nc2c1c(=O)n(C)c(=O)n2C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1-c1cc(OC)c(OC)c(OC)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1-c1cc(OC)cc(OC)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1-c1cc2c(s1)CCC(CC)C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1-c1csc2c1CCC(C)C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(S)nnc1C(C)NC(=O)c1ccccc1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nnc1-c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCc1ccccc1-3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccc(Cl)cc2c1=O': array([1., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCC3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1c(SCc2nc(O)c3ccc(C(=O)OC)cc3n2)nc2sc(CC)cc2c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=COC(=O)CSc1snc(SCC(=O)OC)c1C#N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=Cn1ccnc1P(=S)(c1ccc2c(c1)c1ccccc1n2CC)c1nccn1C=C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC#CCOC(=O)C1=CCCN(C)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccccc1)C=C1SC(=O)N(CCCC(=O)O)C1=O': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccccc1)C=C1SC(=S)N(c2ccc(C(=O)O)cc2)C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=Cc1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)COC(=O)C(NC(=O)c1ccccc1Cl)C(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)COC(=O)c1cccc(C)c1O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)CSc1nc2cc(Cl)ccc2s1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=N)C(C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NC1CC1)C1C(=O)c2ccccc2C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NCc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN1C(=O)CSC1=S)c1ccc(Br)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(N)S)c1cc(-c2ccccc2)c(-c2ccccc2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(S)NCC(C)(C)C)c1cc(F)cc(F)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(S)NCCc1ccccc1)c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(S)NCc1ccccc1)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NN=C(S)Nc1ccccc1C)c1cc2ccccc2o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)C1CCCC1)c1ccc(NC(=O)C(F)(F)F)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)COc1ccc(C)cc1C(C)C)c1ccc(-n2ccnc2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)Cc1cc(O)[nH]n1)c1ccc([N+](=O)[O-])cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)OC(C)(C)C)c1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)COc2ccccc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccccc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cc(Br)ccc1O)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cc(C)[nH]n1)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(O)cc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cc2c(s1)CCC(C)C2)c1ccncc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccccc1)c1ccccc1F': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccccc1-n1cccc1)C1CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccco1)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1cccs1)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccncc1)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1ccoc1C)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1nc(C)cc(C)n1)c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1cccc(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC(S)=NC(C)C)c1ccc(C(C)(C)C)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNC1=NCCN1)c1ccc(N)c([N+](=O)[O-])c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccc(C(=O)O)cc1)c1ccc(-n2ccnc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccc(Cl)c(C(=O)O)c1)c1ccccn1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccccc1C(=O)O)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ccccc1C(=O)O)c1ccncc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1nc2ccccc2s1)c1ccc2c(c1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NNc1nnc(C)c(O)n1)C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NO)c1sc(-c2ccccc2)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NOC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NOC(=O)c1ccc(C(F)(F)F)cc1)c1oc(C)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NOC(=O)c1ccc(F)cc1)c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=NOCC(=O)Nc1ccccc1C(=O)O)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=Nc1ccccc1O)c1sc2ccccc2c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(=Cc1ccccc1)CC(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(=NNc1ccc(C(=O)O)cc1)C(C)=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(=NNc1cccc(Cl)c1)N1CCOCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(=NNc1ccccc1)Oc1ccc([N+](=O)[O-])cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(=NNc1ccccc1C)N1CCOCC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C(C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1C(C#N)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C=C(C)NC(Cc1c[nH]c2ccccc12)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C=C(C)Nc1ccccc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)C=Cc1ccc2ccccc2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)CCc1c(C)nc2ccc(C(=O)O)cc2c1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)CSc1ccc(C(=O)O)cn1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Cc1nc2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)C1C(=O)C(=O)c2ccccc2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)CC1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)CC1OCc2ccccc2-c2ccccc2C(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)CC1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)CC1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(O)C1c2cc(C#N)ccc2OC(C)(C)C1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(OCc1ccccc1)C1c2cc(C#N)ccc2OC(C)(C)C1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N(c1ccccc1)C(C)c1nc(C#N)c(C#N)nc1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(=O)C(=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(=S)NC(=O)C1=C1C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(C(=O)NCCCN(C)C)C(CO)C2Cn3c(ccc(-c4cccc(F)c4)c3=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(C(=O)NCc2ccccc2Cl)C(CO)C2Cn3c(ccc(-c4cncnc4)c3=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(C(=O)NCc2ccccc2F)C(CO)C2Cn3c(cccc3=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(C(=O)Nc2ccccc2)C(CO)C2Cn3c(ccc(C4=CCCC4)c3=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C(C(=O)Nc2nccs2)C(CO)C2Cn3c(ccc(C=Cc4ccccc4)c3=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21C(C)=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C2Cn3c(ccc(-c4cccnc4)c3=O)C1C(C(=O)N1CCc3ccccc3C1)C2CO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C2Cn3c(ccc(C4=CCCCC4)c3=O)C1C(C(=O)NC(C)c1ccccc1)C2CO': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C2Cn3c(ccc(C=Cc4ccccc4)c3=O)C1C(C(=O)N(C)C)C2CO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1C2Cn3c(cccc3=O)C1C(C(=O)NC1CCCC1)C2CO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCC2(CC1)CC(=NN=C(S)Nc1ccc(C)cc1)c1cc(O)ccc1O2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCC2(CC1)CC(=NN=C(S)Nc1ccccc1F)c1cc(O)ccc1O2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(S(=O)(=O)c2c(F)cc(F)c(Cl)c2F)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccc(NCc3ccc(C)cc3)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2C)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCc2cc(NC(=O)c3ccc(C)cc3)ccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc(Br)cc3)(C2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1N=C(c2ccncc2)OC12CCCCCC2': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)CC1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N1c2ccc(Cl)cc2C2C=CCC2C1c1cccc2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)N=c1sc(S(N)(=O)=O)nn1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1': array([1., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(=N)Nc1nc2cc(C)ccc2o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(CC(C)C)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(CSCC=C(C)CCC=C(C)C)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC1=NC(=O)C(=Cc2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC1=NC(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NC1CCC(CCNC(=O)C2CC2)OC1CO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NCC1CC(NS(=O)(=O)c2cccc3cncc(C)c23)CN1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NCCc1c[nH]c2ccc(O)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NCCc1c[nH]c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NN=C(C)c1ccc(NC(=O)C2CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NN=Cc1c(C)nn(-c2ccccc2)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NNc1ncnc2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)NS(=O)(=O)c1ccc(N)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1c(N)c2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cc2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(-c2csc(NN=C(C)c3ccccc3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(C)=NNC(=O)C2CCCC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(C)=NNS(=O)(=O)c2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C(S)=NCc2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C2=NN=C(NCC3CCCO3)SC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(=O)C32)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(C=NNC(=O)CC2CCCCC2)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(N=NN2CCOCC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCCO)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3C(C)=CC2(C)C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)N=C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3SC(N)=NC3=O)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(-c2nc3cc(NC(C)=O)ccc3[nH]2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(C(=O)C=Cc2ccc(F)cc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(C(C)=NNC(=O)c2ccc3c(c2)OCO3)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(O)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1cccc2c1C(=O)NC2=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccccc1OC(C)C(=O)N1CC(C)CC(C)C1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nc(-c2ccc(Br)s2)cs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1nnc(S(N)(=O)=O)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC(=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(C(=O)O)OC(=O)C4OC423)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2(C)C(c3ccoc3)CC3OC32C2(C)C(=O)C(=O)C3C(C)(C)C(=O)C=CC3(C)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(=O)C3OC3C2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C': array([1., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)C(=O)CC32)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1CN2CCC1CC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3C(=O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)C2SC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)OCCNC(=O)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)ON=Cc1c(N2CCOCC2)n(C)c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(C(=O)C2C3C(=O)N(c4ccc5ccccc5c4)C(=O)C3C3C=CC=NN32)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc(OC(C)=O)c2c1CC(C)=C(C)C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccccc1C1=NN(C(=O)C=Cc2ccccc2)C(c2ccccc2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc(C)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)[nH]c(C2=NN=C(NCc3ccccc3)SC2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)n(-c2ccc(N(C)C)cc2)c2ccc(OCC(N)=O)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)nc2ccccc2c1N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc4cccnc34)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1c(S)nc(-c2ccccc2)nc1NC(=O)c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2cccs2)c1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C=CN(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C)s1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1-c1ccccc1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cc2ccccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(-c2cc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)ccc2F)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(-c2ccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(-c2ccc(C=C(Sc3n[nH]c(C)n3)C(=O)O)o2)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(Cc2cnc(N)s2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc34)CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCCN(C)C)cc3[N+](=O)[O-])CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)c2noc3c2CCC3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC(S)=NCCc2ccc(F)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NC=CC(=O)c2ccc(C)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(O)c(CC=C(C)C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(S)nc2O)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(OCCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1)N2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc2c(ccc3ccccc32)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccc2c3c(cccc13)CC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)Cc2cccs2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)NCc2ccccn2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O': array([0., 0., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1cnc2ccc(C)cc2c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1csc(COc2ccc(Cl)cc2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NC(=O)C(C)C)nc1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NC(=O)c2ccccc2C)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc2ccccc2c1OC(=O)c1ccco1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc2nc(C)cc(C)c2c1N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)c1sc2nsc(SCCN3CCCC3)c2c1N': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)n1c(Cl)c(NC(=O)CCl)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)n1cc(C2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)OC(OCc3ccc(CO)cc3)C2)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)n1cc(C2C=C(C(=O)NCc3ccccc3)OC(OCc3ccc(CO)cc3)C2)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)n1cc(C=NNC(=O)c2sc(C)nc2C)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)N(C)CC1OCc2ccccc2-c2ccccc2C(=O)N(C(C)CO)CC1C)c1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)N1CCCc2ccccc21)N1C(=O)c2ccccc2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)NCCCCCC(=O)O)n1nnc2ccccc2c1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)NCc1ccccc1)C1CC1(C)C(NC(=O)OCc1ccccc1)c1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)NCc1ccccc1)N(CCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)Nc1ccc2ccccc2c1)C1CC1(C)C(NS(=O)(=O)c1ccccc1)c1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)N1C(=O)C(=Cc2cccn2C)SC1=S': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Br)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)C2CCCCC2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(N)C(=O)NC(C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cn1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C(O)c1ccccc1)N(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C(=O)c1cccnc1)c1cccnc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)C(Oc1cccc2nonc12)n1cncn1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)Cc1nc2cc(Cl)ccc2oc1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)Nc1ccc(C(=O)NN=Cc2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1=Nn2c(nnc2C2CCCCC2)SC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC(=O)N(CCC(Sc2ccccc2)c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)C1CCc2n[nH]c(C(=O)O)c2C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)CC(C)(C)N=C(S)NC1CCN(Cc2ccccc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)CCNc1nc(-c2ccccn2)nnc1-c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)N1CSC(=S)N(Cc2ccccc2)C1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C1CC(=O)OC12CCOC(C)(C)C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)CSC(=NC#N)Nc1ccccc1F': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NC(S)=NNC(=O)c1ccccc1Cl': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)cc12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O': array([0., 1., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)c1cc(O)cc(O)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)c1ccc(O)c(CO)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCC(O)c1ccccc1Cl': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NCCCCOc1ccccc1F': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)NN=C(S)Nc1cccc(C(F)(F)F)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-]': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)Nc1nc(NN)nc(NC(C)(C)C)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1': array([0., 1., 0., ..., 1., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccc(Cl)cc2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)N1CCC(c2cc(O)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)N1CCCC1c1nnc(SCc2ccc(Cl)cc2Cl)o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NCCCCC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=C(S)NC1CCCCC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=CC=Cc1ccc2c(c1)OCO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=Cc1c[nH]c2ccccc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=Cc1ccc(C(=O)O)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccco2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)OC(=O)NN=Cc1cccc([N+](=O)[O-])c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccccc4F)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccccc4F)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cccnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4ccncc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NC3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2C1CCO': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccccc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4ccncc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccccn3)nc(-c3cccc(-c4ccccc4F)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2C1CCO': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(C(C)(C)C)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc2nc3c(c(O)n2n1)CN(Cc1ccccc1)C3=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(-c2c[n+](-c3ccc(Br)cc3)c3n2CCCS3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCc3ccccn3)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C=CC(=O)NC2=NCCS2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C=NNC(=O)c2ccccn2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(C=NNc2nncn2N)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(Cn2c(=N)n(CC(O)c3ccco3)c3ccccc32)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(NC(S)=NCc2cccnc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)c(Br)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(OCC(O)CSc2nc[nH]n2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(OCCC(=O)NC2=NCCS2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(OCCCC(=O)NC2=NCCS2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(OCCNC(=O)Cc2ccc(F)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(S(=O)(=O)C=CC#N)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccc[nH]1)CO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccccn1)CO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccncc1)CO2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccccc1N=C(S)NC1CCCCC1': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1csc(NC(=O)c2ccc3nccnc3c2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1csc(NNC(=O)c2ccc(Cl)cc2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1csc(Sc2ccc([N+](=O)[O-])cn2)n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nnc(NC(=O)Cc2ccc(Br)cc2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1noc2c1C(c1cccs1)C(C#N)=C(N)N2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)c1onc(O)c1CC(N)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1cc(C(=O)c2ccccc2)cc1-c1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)C[S+]([O-])C2': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCCC3)cnc21': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCCO3)N1CCSCC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1cccs1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1cccs1)N1CCCC2(CCCCC2)C1': array([0., 1., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(CN1CCc2ccccc2C1)NS(=O)(=O)c1ccc(Cl)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(CNC(=O)c1cccs1)CNC(=O)c1cccs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2C(CCO)N([S+]([O-])C(C)(C)C)C3)c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(OC(=O)c1ccccc1)C1Cc2cc3ccc(=O)oc3cc2O1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(Oc1ccc(Cl)cc1)C(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O': array([0., 0., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(c1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(C(C)(C)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=C(C#N)c1nc2ccccc2s1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccccc4)c(C)s3)C(=O)C21': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CC(=O)NCCc1ccccc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CC1C(C(=O)O)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCC(C)=CC=NNC(=O)c1ccc([N+](=O)[O-])cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCC(C)=CC=NNC(=O)c1ccccc1[N+](=O)[O-]': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCC(C)=CCCC(C)=CCSCC(=O)O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCC(C)=CCCC(C)=CCSc1nc[nH]n1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4O)C3=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCCN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCOc1c2occc2cc2ccc(=O)oc12': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCSc1nnc(C(N)Cc2c[nH]c3ccccc23)o1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1': array([0., 0., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1ccc(C2C(C#N)N(C(=O)c3cccc(F)c3)C2CO)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1ccc2c(c1)OC(CN(C)C(=O)Nc1ccccc1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1ccc2c(c1)OC(CN(C)C(=O)c1ccncc1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1ccc2c(c1)OC(CN(C)C)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1ccc2c(c1)OC(CN(C)S(=O)(=O)c1cn(C)cn1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1cnc2c(c1)C(=O)N(C(C)CO)CC(C)C(CN(C)C(=O)c1cccnc1)O2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C#Cc1cnc2c(c1)C(=O)N(C(C)CO)CC(C)C(CN(C)Cc1cncnc1)O2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)NNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12': array([0., 1., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1ccc(Nc2ccccc2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)C1CCC(CC(=O)Nc3ccc(Cl)cc3)OC1CO2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1ccc2c(c1)oc1ccccc12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(=O)c1c(C(C)C)nn2ccccc12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Br)cc2)SC1=S': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccccc2)SC1=S': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C)NC(=O)N(C)CC1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C)NC(=O)N(C)CC1OCc2ccccc2-c2ccccc2C(=O)N(C(C)CO)CC1C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(C=O)NC(=O)C(NC(=O)CNC(=O)OC(C)(C)C)C(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1': array([0., 1., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12': array([0., 1., 1., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1COc2cc3oc(=O)ccc3cc2O1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1ccc2c(c1)OC(CN(C)C(=O)CC1CC1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1ccc2c(c1)OC(CN(C)C(=O)Cc1cccnc1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1ccc2c(c1)OC(CN(C)C(=O)c1cnccn1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1ccc2c(c1)OC(CN(C)Cc1ccc(C(=O)O)cc1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1ccc2c(c1)OC(CN(C)S(=O)(=O)c1ccc(F)cc1)C(C)CN(C(C)CO)S2(=O)=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC#Cc1cnc2c(c1)C(=O)N(C(C)CO)CC(C)C(CN(C)C(=O)c1cccc(F)c1)O2': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)Cc1nc2cc(Cl)ccc2oc1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(C=CS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " b'CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O': array([0., 1., 0., ..., 0., 0., 0.], dtype=float32),\n",
       " ...}"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import pickle, h5py\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "\n",
    "with open('./smiles_emb/cpg0016_ECFP4_emb2048.pickle', 'rb') as f:\n",
    "    KPGT_emb2304 = pickle.load(f)\n",
    "KPGT_emb2304"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "KPGT_emb2304['Cc1ccc(-n2cnc3ccc(C)c4nc(C)cc2c34)cc1']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "15413"
      ]
     },
     "execution_count": 50,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(KPGT_emb2304)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(300,)"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# KPGT_emb2304['BrC1C(Br)C(Br)C(Br)C(Br)C1Br'].shape"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate KGPT embedding for all smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pickle, h5py\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "\n",
    "with open('./smiles_emb/KPGT_emb2304.pickle', 'rb') as f:\n",
    "    KPGT_emb2304 = pickle.load(f)\n",
    "KPGT_emb2304"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate InfoAlign embedding for all smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "# pip install infoalign\n",
    "\n",
    "infoalign_predict --input Image/unique_smiles.csv \\\n",
    "                  --output Image/InfoAlign_output.npy \\\n",
    "                  --output-to-input-column  # Adds the representation as an additional column in the input CSV\n",
    "\n",
    "# 是否存在数据泄露，因为这个是基于表征学习的"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 98,
   "metadata": {},
   "outputs": [],
   "source": [
    "import csv\n",
    "import numpy as np\n",
    "import pickle\n",
    "\n",
    "# CSV文件路径\n",
    "csv_path = 'unique_smiles.csv'\n",
    "# NPY文件路径\n",
    "npy_path = 'InfoAlign_output.npy'\n",
    "\n",
    "# 初始化一个空字典来存储SMILES和对应的表征\n",
    "smiles_to_representation = {}\n",
    "\n",
    "# 读取NPY文件\n",
    "info_align_output = np.load(npy_path)\n",
    "\n",
    "# 读取CSV文件并同时替换字典中的值\n",
    "with open(csv_path, mode='r', newline='', encoding='utf-8') as csvfile:\n",
    "    reader = csv.DictReader(csvfile)\n",
    "    for idx, row in enumerate(reader):\n",
    "        smiles = row['SMILES']\n",
    "        # 直接从info_align_output中获取对应的数值\n",
    "        representation = info_align_output[idx]\n",
    "        smiles_to_representation[smiles] = representation\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 99,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "20341"
      ]
     },
     "execution_count": 99,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(smiles_to_representation)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "字典已成功保存到 smiles_emb/InfoAlign_emb300.pickle\n"
     ]
    }
   ],
   "source": [
    "# 保存字典为pickle文件\n",
    "pickle_path = 'smiles_emb/InfoAlign_emb300.pickle'\n",
    "with open(pickle_path, 'wb') as pickle_file:\n",
    "    pickle.dump(smiles_to_representation, pickle_file)\n",
    "\n",
    "print(f\"字典已成功保存到 {pickle_path}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate ChemBERTa-2 embedding for all smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Some weights of RobertaModel were not initialized from the model checkpoint at DeepChem/ChemBERTa-77M-MLM and are newly initialized: ['roberta.pooler.dense.bias', 'roberta.pooler.dense.weight']\n",
      "You should probably TRAIN this model on a down-stream task to be able to use it for predictions and inference.\n"
     ]
    }
   ],
   "source": [
    "from transformers import AutoModel, AutoTokenizer\n",
    "model = AutoModel.from_pretrained(\"DeepChem/ChemBERTa-77M-MLM\")   # 77M SMILES（完整PubChem数据集)\n",
    "tokenizer = AutoTokenizer.from_pretrained(\"DeepChem/ChemBERTa-77M-MLM\")\n",
    "inputs = tokenizer(\"CCO\", return_tensors=\"pt\")\n",
    "outputs = model(**inputs)  # 嵌入位于 outputs.last_hidden_state"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "torch.Size([1, 5, 384])"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "outputs.last_hidden_state.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Some weights of RobertaModel were not initialized from the model checkpoint at DeepChem/ChemBERTa-77M-MLM and are newly initialized: ['roberta.pooler.dense.bias', 'roberta.pooler.dense.weight']\n",
      "You should probably TRAIN this model on a down-stream task to be able to use it for predictions and inference.\n",
      "100%|██████████| 2035/2035 [00:17<00:00, 118.83it/s]\n"
     ]
    }
   ],
   "source": [
    "import pickle\n",
    "from transformers import AutoModel, AutoTokenizer\n",
    "import torch\n",
    "import numpy as np\n",
    "from rdkit import Chem\n",
    "from tqdm import tqdm  # 可选：用于进度条\n",
    "\n",
    "def smiles_to_chemberta2(smiles_list, model_name=\"DeepChem/ChemBERTa-77M-MLM\", batch_size=32):\n",
    "    \"\"\"\n",
    "    将SMILES列表转换为ChemBERTa-2的嵌入向量（CLS token的隐藏状态）。\n",
    "    \n",
    "    参数:\n",
    "        smiles_list (list): SMILES字符串列表\n",
    "        model_name (str): Hugging Face模型ID，默认为ChemBERTa-2的MLM版本\n",
    "        batch_size (int): 批处理大小，根据GPU内存调整\n",
    "        \n",
    "    返回:\n",
    "        dict: 键为SMILES，值为768维嵌入向量（numpy数组）\n",
    "    \"\"\"\n",
    "    # 加载模型和tokenizer\n",
    "    tokenizer = AutoTokenizer.from_pretrained(model_name)\n",
    "    model = AutoModel.from_pretrained(model_name)\n",
    "    model.eval()  # 切换到推理模式\n",
    "    \n",
    "    # 检查CUDA可用性\n",
    "    device = torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n",
    "    model.to(device)\n",
    "    \n",
    "    chemberta2_dict = {}\n",
    "    \n",
    "    # 分批处理SMILES\n",
    "    for i in tqdm(range(0, len(smiles_list), batch_size)):\n",
    "        batch_smiles = smiles_list[i:i+batch_size]\n",
    "        valid_indices = []\n",
    "        batch_inputs = []\n",
    "        \n",
    "        # 过滤无效SMILES并生成输入\n",
    "        for idx, smiles in enumerate(batch_smiles):\n",
    "            mol = Chem.MolFromSmiles(smiles)\n",
    "            if mol is not None:\n",
    "                valid_indices.append(idx)\n",
    "                batch_inputs.append(smiles)\n",
    "            else:\n",
    "                print(f\"Invalid SMILES: {smiles}\")\n",
    "        \n",
    "        if not batch_inputs:\n",
    "            continue\n",
    "            \n",
    "        # Tokenize并移动到设备\n",
    "        inputs = tokenizer(\n",
    "            batch_inputs, \n",
    "            return_tensors=\"pt\", \n",
    "            padding=True, \n",
    "            truncation=True, \n",
    "            max_length=512\n",
    "        ).to(device)\n",
    "        \n",
    "        # 生成嵌入\n",
    "        with torch.no_grad():\n",
    "            outputs = model(**inputs)\n",
    "            embeddings = outputs.last_hidden_state[:, 0, :]  # 取CLS token的嵌入\n",
    "        \n",
    "        # 将有效结果存入字典\n",
    "        for j, idx in enumerate(valid_indices):\n",
    "            chemberta2_dict[batch_smiles[idx]] = embeddings[j].cpu().numpy()\n",
    "        \n",
    "        # 处理无效SMILES（填充零向量）\n",
    "        for idx, smiles in enumerate(batch_smiles):\n",
    "            if idx not in valid_indices:\n",
    "                chemberta2_dict[smiles] = np.zeros(768, dtype=np.float32)\n",
    "    \n",
    "    return chemberta2_dict\n",
    "\n",
    "# 使用示例\n",
    "smiles_list = unique_smiles  # 假设idx2smi是SMILES字典\n",
    "chemberta2_features_dict = smiles_to_chemberta2(smiles_list)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 104,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['Brc1c(CSc2nc3ccccc3s2)nc2ncccn12',\n",
       " 'Brc1c(NC2=NCCN2)ccc2nccnc12',\n",
       " 'Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1',\n",
       " 'Brc1ccc2c(c1)CN1CCCC1=N2',\n",
       " 'C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1',\n",
       " 'C#CCN(C)CCCOc1ccc(Cl)cc1Cl',\n",
       " 'C#CCN1C(C)=C(C(=O)CCO)C(c2cccc(-n3oo3)c2)C(C(=O)OC)=C1C',\n",
       " 'C#CCOC(=O)C1=CCCN(C)C1',\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC',\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C',\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C',\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C',\n",
       " 'C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C',\n",
       " 'C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1',\n",
       " 'C(#CCN1CCCC1)CN1CCCC1',\n",
       " 'C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\\\\Cc1ccccc1',\n",
       " 'C(=C/c1ccccc1)\\\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1',\n",
       " 'C(=Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1',\n",
       " 'C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1',\n",
       " 'C(=NN=Cc1ccccc1)c1ccccc1',\n",
       " 'C(=NNc1ccccn1)c1cccnc1',\n",
       " 'C(CNC1C2CC3CC(C2)CC1C3)CN1CCOCC1',\n",
       " 'C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N',\n",
       " 'C/C(=N\\\\NC(=O)C1CCCC1)c1ccc(NC(=O)C(F)(F)F)cc1',\n",
       " 'C/C(C=NNC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)=C\\\\c1ccco1',\n",
       " 'C/C(C=NNC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\\\\c1ccccc1',\n",
       " 'C/C(Cl)=C\\\\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C',\n",
       " 'C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\\\\CC1)O[C@@](O)(C1CSC(=O)N1)C2',\n",
       " 'C/C=C(/C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C',\n",
       " 'C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O',\n",
       " 'C/C=C(\\\\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3C2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)(C12O[C@@]1(C)[C@H]1C[C@@H]2OC2OC=C[C@@]21O)[C@@H]3O',\n",
       " 'C/C=C/C(=O)N(CC)c1ccccc1C',\n",
       " 'C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O',\n",
       " 'C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C',\n",
       " 'C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C',\n",
       " 'C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C',\n",
       " 'C/C=C/Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN3CCOCC3)[C@H]2C#N)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@H]2C#N)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccnc3)[C@H]2C#N)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)cc1',\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@H]2C#N)cc1',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CNC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CNC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1CO.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1CO',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CCc1ccccc1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CCc1ccccc1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1C(=O)C1CCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1C(=O)C1CCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1Cc1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1Cc1ccccn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(C(=O)CC3CC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(C(=O)CC3CC3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1cccc(Cl)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1cccc(Cl)c1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1OC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1OC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CCCCC3)[C@H]2N1C(C)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CCCCC3)[C@H]2N1C(C)=O',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)N(Cc3cocn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)N(Cc3cocn3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)Nc1cc(F)ccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)Nc1cc(F)ccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN3CCOCC3)[C@H]2N1Cc1cocn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN3CCOCC3)[C@H]2N1Cc1cocn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1nccs1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1nccs1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)[C@H]2N1CCC(F)(F)F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)[C@H]2N1CCC(F)(F)F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cccc(OC)c3)N[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cccc(OC)c3)N[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1C.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1C',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(=O)CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1CO.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1CO',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CCc1ccccc1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CCc1ccccc1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1Cc1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1Cc1ccccn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1C(=O)c1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1C(=O)c1ccccn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)CC3CC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)CC3CC3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1OC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1OC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cocn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cocn3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)Nc1cc(F)ccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)Nc1cc(F)ccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2N1Cc1cocn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2N1Cc1cocn1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1nccs1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1nccs1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCC(F)(F)F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCC(F)(F)F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)COC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)COC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1C.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1C',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C(=O)CC',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)[C@@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)[C@@H]2N1S(=O)(=O)c1ccccc1F',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1',\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)N(C)C)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3cccc(OC)c3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3cccc(OC)c3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccn3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccncc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2',\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2',\n",
       " 'C/C=C1\\\\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2',\n",
       " 'C/C=C1\\\\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2',\n",
       " 'C/C=C\\\\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1',\n",
       " 'C/C=C\\\\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1',\n",
       " 'C1=C(CN2CCOCC2)COc2c1cccc2OCC1CNCCO1',\n",
       " 'C1CCc2nnnn2CC1',\n",
       " 'C=C(C)C(=O)Nc1ccc(NC(C)C)cc1',\n",
       " 'C=C(C)C1(O)OC(=O)C=C1OC',\n",
       " 'C=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1',\n",
       " 'C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1',\n",
       " 'C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5',\n",
       " 'C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(C)cc1OC',\n",
       " 'C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12',\n",
       " 'C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12',\n",
       " 'C=C(C)[C@H]1CC=C(C(=O)O)CC1',\n",
       " 'C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1',\n",
       " 'C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O',\n",
       " 'C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1',\n",
       " 'C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl',\n",
       " 'C=C1/C(=C\\\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O',\n",
       " 'C=C1/C(=C\\\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O',\n",
       " 'C=C1C(N)CC2CC1C2(C)C',\n",
       " 'C=C1C([C@]2(C)C(CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](OC=O)[C@H](OC(=O)C(OC(C)=O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)C12O',\n",
       " 'C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23',\n",
       " 'C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC',\n",
       " 'C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@@]21C',\n",
       " 'C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C',\n",
       " 'C=C1CCC(C2CC(=O)OC2=O)C(=O)CCC2C1CC2(C)C',\n",
       " 'C=C1CCC2C(CC2(C)C)C(=C)CC/C1=N/O',\n",
       " 'C=C1CCC2C(CC2(C)C)C(=O)CCC1O',\n",
       " 'C=C1CC[C@H](O)C/C1=C/C=C1\\\\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12',\n",
       " 'C=C1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H]([C@H](OO)c2ccc[nH]2)[C@](C)(C(C)C)[C@@]14C',\n",
       " 'C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1',\n",
       " 'C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C',\n",
       " 'C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)C12',\n",
       " 'C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12',\n",
       " 'C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\\\O)c3csc(N)n3)[C@H]2SC1',\n",
       " 'C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1',\n",
       " 'C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O',\n",
       " 'C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1',\n",
       " 'C=CCN1C(=O)/C(=C2\\\\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21',\n",
       " 'C=CCN1C(=O)/C(=C\\\\c2ccco2)C(C(=O)OC)=C1C',\n",
       " 'C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(CC)CC)cc2)C1=O',\n",
       " 'C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5',\n",
       " 'C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1',\n",
       " 'C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5',\n",
       " 'C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1',\n",
       " 'C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1',\n",
       " 'C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1',\n",
       " 'C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3',\n",
       " 'C=CCN1CCc2nc(N)sc2CC1',\n",
       " 'C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C',\n",
       " 'C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C',\n",
       " 'C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C',\n",
       " 'C=CCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1',\n",
       " 'C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12',\n",
       " 'C=CCNc1[nH]cnc2c3ccccc3nc1-2',\n",
       " 'C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N',\n",
       " 'C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1',\n",
       " 'C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl',\n",
       " 'C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C',\n",
       " 'C=CCOc1ccccc1OCC(O)CNC(C)C',\n",
       " 'C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1',\n",
       " 'C=CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1',\n",
       " 'C=CCc1cccc(C=NNC(=O)CCCNc2ccc(C)cc2)c1O',\n",
       " 'C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O',\n",
       " 'C=CCc1ccccc1OCC(O)CNC(C)C',\n",
       " 'C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21',\n",
       " 'C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21',\n",
       " 'C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1',\n",
       " 'C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21',\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1',\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1',\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1',\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1',\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC',\n",
       " 'C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccc(Cl)cc2c1=O',\n",
       " 'C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CCCN3CCN(C)CC3)[C@@]2(C)O1',\n",
       " 'C=C[C@@]12CN(C)[C@H]3[C@H]1[C@@]1(C(=O)Nc4ccccc41)C1CC2[C@@H]3CO1',\n",
       " 'C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12',\n",
       " 'CC#CCOC(=O)C1=CCCN(C)C1',\n",
       " 'CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3',\n",
       " 'CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C',\n",
       " 'CC(/C=C/c1ccc(OCc2ccccc2)cc1)=NO',\n",
       " 'CC(/C=C/c1ccco1)=NNC(=O)c1cc(Cl)ccc1O',\n",
       " 'CC(/C=C1\\\\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\\\\c1ccccc1',\n",
       " 'CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1',\n",
       " 'CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C',\n",
       " 'CC(=N)C(C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1',\n",
       " 'CC(=NNC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1',\n",
       " 'CC(=NNC(=O)Cc1cc(O)[nH]n1)c1ccc([N+](=O)[O-])cc1',\n",
       " 'CC(=NNC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1',\n",
       " 'CC(=NNC(=O)c1cc(Br)ccc1O)c1cccs1',\n",
       " 'CC(=NNC(=O)c1cc(C)[nH]n1)c1cccs1',\n",
       " 'CC(=NNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O',\n",
       " 'CC(=NNC(=O)c1ccncc1)c1cccs1',\n",
       " 'CC(=NNC(=O)c1ccoc1C)c1cccnc1',\n",
       " 'CC(=NNc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1',\n",
       " 'CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1',\n",
       " 'CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1',\n",
       " 'CC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C',\n",
       " 'CC(=O)/C(=C\\\\c1ccccc1)CC(=O)O',\n",
       " 'CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O',\n",
       " 'CC(=O)/C=C/c1ccc2ccccc2n1',\n",
       " 'CC(=O)/C=C\\\\[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O',\n",
       " 'CC(=O)C(=NNc1cccc(Cl)c1)N1CCOCC1',\n",
       " 'CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br',\n",
       " 'CC(=O)C(C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1',\n",
       " 'CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]',\n",
       " 'CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O',\n",
       " 'CC(=O)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C',\n",
       " 'CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O',\n",
       " 'CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O',\n",
       " 'CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1',\n",
       " 'CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I',\n",
       " 'CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN',\n",
       " 'CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O',\n",
       " 'CC(=O)N(OCc1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O',\n",
       " 'CC(=O)N/N=C(\\\\C)c1ccc(NC(=O)C2CC2)cc1',\n",
       " 'CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1',\n",
       " 'CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1',\n",
       " 'CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21',\n",
       " 'CC(=O)N1[C@@H]2CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@@]21C(C)=O',\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO',\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO',\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO',\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO',\n",
       " 'CC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1',\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1',\n",
       " 'CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1F',\n",
       " 'CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1',\n",
       " 'CC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21',\n",
       " 'CC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21',\n",
       " 'CC(=O)N1[C@H](C(=O)NCc2ccccc2F)[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]21',\n",
       " 'CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21',\n",
       " 'CC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21',\n",
       " 'CC(=O)N=c1sc(S(N)(=O)=O)nn1C',\n",
       " 'CC(=O)NC(=N)Nc1nc2cc(C)ccc2o1',\n",
       " 'CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1',\n",
       " 'CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1',\n",
       " 'CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12',\n",
       " 'CC(=O)NCCc1c[nH]c2ccc(O)cc12',\n",
       " 'CC(=O)NCCc1c[nH]c2ccccc12',\n",
       " 'CC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1',\n",
       " 'CC(=O)NN=Cc1c(C)nn(-c2ccccc2)c1O',\n",
       " 'CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21',\n",
       " 'CC(=O)NS(=O)(=O)c1ccc(N)cc1',\n",
       " 'CC(=O)N[C@@H](CC(C)C)C(=O)O',\n",
       " 'CC(=O)N[C@@H](CSC/C=C(\\\\C)CC/C=C(\\\\C)CC/C=C(\\\\C)CCC=C(C)C)C(=O)O',\n",
       " 'CC(=O)N[C@@H](CSC/C=C(\\\\C)CCC=C(C)C)C(=O)O',\n",
       " 'CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O',\n",
       " 'CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O',\n",
       " 'CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO',\n",
       " 'CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO',\n",
       " 'CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO',\n",
       " 'CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO',\n",
       " 'CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO',\n",
       " 'CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO',\n",
       " 'CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO',\n",
       " 'CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO',\n",
       " 'CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I',\n",
       " 'CC(=O)Nc1ccc(-c2csc(NN=C(C)c3ccccc3)n2)cc1',\n",
       " 'CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1',\n",
       " 'CC(=O)Nc1ccc(/C=N/NC(=O)CC2CCCCC2)cc1',\n",
       " 'CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1',\n",
       " 'CC(=O)Nc1ccc(C(S)=NCc2ccco2)cc1',\n",
       " 'CC(=O)Nc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1',\n",
       " 'CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1',\n",
       " 'CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(=O)C32)cc1',\n",
       " 'CC(=O)Nc1ccc(O)cc1',\n",
       " 'CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1',\n",
       " 'CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1',\n",
       " 'CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1',\n",
       " 'CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1',\n",
       " 'CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1',\n",
       " 'CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1',\n",
       " 'CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1',\n",
       " 'CC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1',\n",
       " 'CC(=O)Nc1cccc(O)c1',\n",
       " 'CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12',\n",
       " 'CC(=O)Nc1nnc(S(N)(=O)=O)s1',\n",
       " 'CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C',\n",
       " 'CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C',\n",
       " 'CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1',\n",
       " 'CC(=O)OC1CN2CCC1CC2',\n",
       " 'CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2',\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C(=O)C[C@@]21C',\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C',\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C',\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C',\n",
       " 'CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C',\n",
       " 'CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C',\n",
       " 'CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C',\n",
       " 'CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C',\n",
       " 'CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C',\n",
       " 'CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O',\n",
       " 'CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)C2SC1',\n",
       " 'CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1',\n",
       " 'CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O',\n",
       " 'CC(=O)OCCNC(=O)c1cccnc1',\n",
       " 'CC(=O)O[C@@H]1CC(=O)OC(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C',\n",
       " 'CC(=O)O[C@@H]1CC(=O)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)C4OC423)C1(C)C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C3OC3[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C2CC[C@@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C',\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C',\n",
       " 'CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C',\n",
       " 'CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C',\n",
       " 'CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@@H]2C(C)=O)C2CCC3=CC(=O)CC[C@]3(C)C21',\n",
       " 'CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(=O)C3C(C)(C)C(=O)C=C[C@]3(C)C12',\n",
       " 'CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C',\n",
       " 'CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O',\n",
       " 'CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C',\n",
       " 'CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C',\n",
       " 'CC(=O)O[C@H]1CC[C@]2(C)C3CC(=O)[C@]4(C)C(C(C)=O)=CCC4C3CC[C@H]2C1',\n",
       " 'CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C',\n",
       " 'CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@]21C',\n",
       " 'CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O',\n",
       " 'CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\\\\CCC=C(C)C)C(=O)O',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C',\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C',\n",
       " 'CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1',\n",
       " 'CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1',\n",
       " 'CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCC[C@]21C',\n",
       " 'CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O',\n",
       " 'CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O',\n",
       " 'CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1',\n",
       " 'CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C',\n",
       " 'CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C',\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C',\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C',\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C',\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C',\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C',\n",
       " 'CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C',\n",
       " 'CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C',\n",
       " 'CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc4cccnc34)cc12',\n",
       " 'CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]',\n",
       " 'CC(=O)c1cc2ccccc2oc1=O',\n",
       " 'CC(=O)c1ccc(Cc2cnc(N)s2)cc1',\n",
       " 'CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc34)CC2)cc1',\n",
       " 'CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1',\n",
       " 'CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1',\n",
       " 'CC(=O)c1ccc(O)c(CC=C(C)C)c1',\n",
       " 'CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1',\n",
       " 'CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1',\n",
       " 'CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2',\n",
       " 'CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1',\n",
       " 'CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\\\\C(=O)c3ccc(F)cc3)cc2)c1',\n",
       " 'CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21',\n",
       " 'CC(=O)c1cnc2ccc(C)cc2c1O',\n",
       " 'CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C',\n",
       " 'CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21',\n",
       " 'CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1',\n",
       " 'CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1',\n",
       " 'CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1',\n",
       " 'CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1',\n",
       " 'CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1',\n",
       " 'CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Br)cc1',\n",
       " 'CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1',\n",
       " 'CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1',\n",
       " 'CC(C)(C(=O)c1cccnc1)c1cccnc1',\n",
       " 'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1',\n",
       " 'CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1',\n",
       " 'CC(C)(C)CC(C)(C)N=C(S)NC1CCN(Cc2ccccc2)CC1',\n",
       " 'CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1',\n",
       " 'CC(C)(C)CCNc1nc(-c2ccccn2)nnc1-c1ccccc1',\n",
       " 'CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12',\n",
       " 'CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl',\n",
       " 'CC(C)(C)NC(=O)C1CC(=O)OC12CCOC(C)(C)C2',\n",
       " 'CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1',\n",
       " 'CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C',\n",
       " 'CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2',\n",
       " 'CC(C)(C)NC(S)=NNC(=O)c1ccccc1Cl',\n",
       " 'CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12',\n",
       " 'CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2',\n",
       " 'CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2',\n",
       " 'CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1',\n",
       " 'CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1',\n",
       " 'CC(C)(C)NCC(O)c1cc(O)cc(O)c1',\n",
       " 'CC(C)(C)NCC(O)c1ccc(O)c(CO)c1',\n",
       " 'CC(C)(C)NCC(O)c1ccccc1Cl',\n",
       " 'CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O',\n",
       " 'CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1',\n",
       " 'CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12',\n",
       " 'CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O',\n",
       " 'CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1',\n",
       " 'CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1',\n",
       " 'CC(C)(C)OC(=O)NN=Cc1c[nH]c2ccccc12',\n",
       " 'CC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccco2)cc1',\n",
       " 'CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C',\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1',\n",
       " 'CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccccc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccn3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccn3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO',\n",
       " 'CC(C)(C)c1cc(/C=C(\\\\C#N)C(N)=S)cc(C(C)(C)C)c1O',\n",
       " 'CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O',\n",
       " 'CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1',\n",
       " 'CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1',\n",
       " 'CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1',\n",
       " 'CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1',\n",
       " 'CC(C)(C)c1ccc(C=NNc2nncn2N)cc1',\n",
       " 'CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1',\n",
       " 'CC(C)(C)c1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1',\n",
       " 'CC(C)(C)c1ccc(OCC(O)CSc2nc[nH]n2)cc1',\n",
       " 'CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1',\n",
       " 'CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1',\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccc[nH]1)CO2',\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccccn1)CO2',\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccncc1)CO2',\n",
       " 'CC(C)(C)c1csc(NNC(=O)c2ccc(Cl)cc2)n1',\n",
       " 'CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1',\n",
       " 'CC(C)(C)c1onc(O)c1CC(N)C(=O)O',\n",
       " 'CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21',\n",
       " 'CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCCO3)N1CCSCC1',\n",
       " 'CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1',\n",
       " 'CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1',\n",
       " 'CC(C)(O)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C',\n",
       " 'CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1',\n",
       " 'CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C',\n",
       " 'CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1',\n",
       " 'CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O',\n",
       " 'CC(C)(OC(=O)c1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1',\n",
       " 'CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O',\n",
       " 'CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O',\n",
       " 'CC(C)(Oc1ccc(Cl)cc1)C(=O)O',\n",
       " 'CC(C)(c1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(C(C)(C)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1',\n",
       " 'CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1',\n",
       " 'CC(C)=CC1C(C(=O)O)C1(C)C',\n",
       " 'CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C',\n",
       " 'CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C',\n",
       " 'CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O',\n",
       " 'CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O',\n",
       " 'CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1',\n",
       " 'CC(C)=CCOc1c2occc2cc2ccc(=O)oc12',\n",
       " 'CC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1',\n",
       " 'CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O',\n",
       " 'CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2',\n",
       " 'CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1',\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2',\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2',\n",
       " 'CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2',\n",
       " 'CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1',\n",
       " 'CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1',\n",
       " 'CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(Cl)cc3)O[C@@H]1CO2',\n",
       " 'CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1',\n",
       " 'CC(C)C(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1',\n",
       " 'CC(C)C(=O)c1c(C(C)C)nn2ccccc12',\n",
       " 'CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S',\n",
       " 'CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S',\n",
       " 'CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O',\n",
       " 'CC(C)C1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@@H]12',\n",
       " 'CC(C)C1COc2cc3oc(=O)ccc3cc2O1',\n",
       " 'CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2',\n",
       " 'CC(C)CC(=O)Cc1nc2cc(Cl)ccc2oc1=O',\n",
       " 'CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C',\n",
       " 'CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1',\n",
       " 'CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1',\n",
       " 'CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31',\n",
       " 'CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O',\n",
       " 'CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O',\n",
       " 'CC(C)CC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1',\n",
       " 'CC(C)CC1C(=O)N2CCC[C@H]2C2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12',\n",
       " 'CC(C)CC1CC(C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O',\n",
       " 'CC(C)CCNCC(=O)NC(c1ccccc1)c1ccccc1',\n",
       " 'CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1',\n",
       " 'CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C1CCS(=O)(=O)C1',\n",
       " 'CC(C)CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S',\n",
       " 'CC(C)CN=C(S)Nc1ccc(Oc2ccccc2)cc1',\n",
       " 'CC(C)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12',\n",
       " 'CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1',\n",
       " 'CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1',\n",
       " 'CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1',\n",
       " 'CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O',\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12',\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12',\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12',\n",
       " 'CC(C)Cc1ccc(C(C)C(=O)O)cc1',\n",
       " 'CC(C)Cc1ccc(C(C)C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1',\n",
       " 'CC(C)Cc1ccc([C@H](C)C(=O)O)cc1',\n",
       " 'CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1',\n",
       " 'CC(C)Cn1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21',\n",
       " 'CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21',\n",
       " 'CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C',\n",
       " 'CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C',\n",
       " 'CC(C)N1C(=O)c2ccccc2NS1(=O)=O',\n",
       " 'CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C',\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C',\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO',\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO',\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO',\n",
       " 'CC(C)NC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO',\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O',\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1',\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1',\n",
       " ...]"
      ]
     },
     "execution_count": 104,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "unique_smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "65119\n"
     ]
    }
   ],
   "source": [
    "print(len(chemberta2_features_dict))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "字典已成功保存到 smiles_emb/cpg0016_ChemBERTa2_emb384.pickle\n"
     ]
    }
   ],
   "source": [
    "# 保存字典为pickle文件\n",
    "pickle_path = 'smiles_emb/cpg0016_ChemBERTa2_emb384.pickle'\n",
    "with open(pickle_path, 'wb') as pickle_file:\n",
    "    pickle.dump(chemberta2_features_dict, pickle_file)\n",
    "\n",
    "print(f\"字典已成功保存到 {pickle_path}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate MolT5 embedding for all smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 107,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "torch.Size([1, 768])\n"
     ]
    }
   ],
   "source": [
    "from transformers import T5ForConditionalGeneration, AutoTokenizer\n",
    "model = T5ForConditionalGeneration.from_pretrained(\"laituan245/molt5-base\")\n",
    "tokenizer = AutoTokenizer.from_pretrained(\"laituan245/molt5-base\")\n",
    "inputs = tokenizer(\"CCO\", return_tensors=\"pt\")\n",
    "embeddings = model.encoder(**inputs).last_hidden_state.mean(dim=1)  # 平均池化\n",
    "print(embeddings.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 108,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 318/318 [00:18<00:00, 16.96it/s]\n"
     ]
    }
   ],
   "source": [
    "import pickle\n",
    "from transformers import T5ForConditionalGeneration, AutoTokenizer\n",
    "import torch\n",
    "import numpy as np\n",
    "from rdkit import Chem\n",
    "from tqdm import tqdm\n",
    "\n",
    "def smiles_to_molt5(smiles_list, model_name=\"laituan245/molt5-base\", batch_size=32, pooling=\"mean\"):\n",
    "    \"\"\"\n",
    "    使用 MolT5 生成 SMILES 的嵌入向量（基于 encoder 的隐藏状态）\n",
    "    \n",
    "    参数:\n",
    "        smiles_list (list): SMILES 字符串列表\n",
    "        model_name (str): Hugging Face 模型 ID，默认为 MolT5-base\n",
    "        batch_size (int): 批处理大小，根据 GPU 内存调整\n",
    "        pooling (str): 池化方法，可选 \"mean\"（平均池化）或 \"cls\"（取 CLS token）\n",
    "        \n",
    "    返回:\n",
    "        dict: 键为 SMILES，值为嵌入向量（numpy 数组）\n",
    "    \"\"\"\n",
    "    # 加载 MolT5 的 tokenizer 和模型\n",
    "    model = T5ForConditionalGeneration.from_pretrained(model_name)\n",
    "    tokenizer = AutoTokenizer.from_pretrained(model_name)\n",
    "    model.eval()\n",
    "    \n",
    "    # 设备设置\n",
    "    device = torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n",
    "    model.to(device)\n",
    "    \n",
    "    molt5_dict = {}\n",
    "    \n",
    "    # 分批处理\n",
    "    for i in tqdm(range(0, len(smiles_list), batch_size)):\n",
    "        batch_smiles = smiles_list[i:i+batch_size]\n",
    "        valid_indices = []\n",
    "        batch_inputs = []\n",
    "        \n",
    "        # 过滤无效 SMILES\n",
    "        for idx, smiles in enumerate(batch_smiles):\n",
    "            mol = Chem.MolFromSmiles(smiles)\n",
    "            if mol is not None:\n",
    "                valid_indices.append(idx)\n",
    "                batch_inputs.append(smiles)\n",
    "            else:\n",
    "                print(f\"Invalid SMILES: {smiles}\")\n",
    "                molt5_dict[smiles] = np.zeros(model.config.d_model, dtype=np.float32)  # 填充零向量\n",
    "        \n",
    "        if not batch_inputs:\n",
    "            continue\n",
    "            \n",
    "        # Tokenize 并生成嵌入\n",
    "        inputs = tokenizer(\n",
    "            batch_inputs,\n",
    "            return_tensors=\"pt\",\n",
    "            padding=True,\n",
    "            truncation=True,\n",
    "            max_length=512\n",
    "        ).to(device)\n",
    "        \n",
    "        with torch.no_grad():\n",
    "            # 获取 encoder 的隐藏状态（形状: [batch_size, seq_len, hidden_dim]）\n",
    "            encoder_outputs = model.encoder(**inputs)\n",
    "            hidden_states = encoder_outputs.last_hidden_state\n",
    "            \n",
    "            # 池化策略\n",
    "            if pooling == \"mean\":\n",
    "                embeddings = hidden_states.mean(dim=1)  # 平均池化\n",
    "            elif pooling == \"cls\":\n",
    "                embeddings = hidden_states[:, 0, :]     # CLS token\n",
    "            else:\n",
    "                raise ValueError(\"pooling 必须是 'mean' 或 'cls'\")\n",
    "        \n",
    "        # 存储结果\n",
    "        for j, idx in enumerate(valid_indices):\n",
    "            molt5_dict[batch_smiles[idx]] = embeddings[j].cpu().numpy()\n",
    "    \n",
    "    return molt5_dict\n",
    "\n",
    "# 使用示例\n",
    "smiles_list = unique_smiles  # 假设 idx2smi 是 SMILES 字典\n",
    "molt5_embeddings = smiles_to_molt5(smiles_list, batch_size=64, pooling=\"mean\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 109,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "20341\n"
     ]
    }
   ],
   "source": [
    "print(len(molt5_embeddings))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 110,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "字典已成功保存到 smiles_emb/molt5_emb768.pickle\n"
     ]
    }
   ],
   "source": [
    "# 保存字典为pickle文件\n",
    "pickle_path = 'smiles_emb/molt5_emb768.pickle'\n",
    "with open(pickle_path, 'wb') as pickle_file:\n",
    "    pickle.dump(molt5_embeddings, pickle_file)\n",
    "\n",
    "print(f\"字典已成功保存到 {pickle_path}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate Chemprop embedding for all smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "# git clone https://github.com/chemprop/chemprop.git\n",
    "# https://chemprop.readthedocs.io/en/main/installation.html\n",
    "\n",
    "# chemprop fingerprint --test-path ./Image/unique_smiles.csv --model-path chemprop/tests/data/example_model_v2_regression_mol.ckpt --output Image/smiles_emb/fps.csv --ffn-block-index -2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 112,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "20341"
      ]
     },
     "execution_count": 112,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import csv\n",
    "import numpy as np\n",
    "\n",
    "# CSV文件路径\n",
    "csv1_path = 'unique_smiles.csv'\n",
    "csv2_path = 'smiles_emb/fps_0.csv'\n",
    "\n",
    "# 初始化一个空字典来存储SMILES和对应的表征\n",
    "smiles_to_representation = {}\n",
    "\n",
    "# 读取第一个CSV文件（SMILES信息）\n",
    "smiles_list = []\n",
    "with open(csv1_path, mode='r', newline='', encoding='utf-8') as csvfile:\n",
    "    reader = csv.DictReader(csvfile)\n",
    "    for row in reader:\n",
    "        smiles = row['SMILES']  # 假设CSV文件中列名为'SMILES'\n",
    "        smiles_list.append(smiles)\n",
    "\n",
    "# 读取第二个CSV文件（表征信息），跳过第一行\n",
    "representation_list = []\n",
    "with open(csv2_path, mode='r', newline='', encoding='utf-8') as csvfile:\n",
    "    reader = csv.reader(csvfile)\n",
    "    next(reader)  # 跳过第一行\n",
    "    for row in reader:\n",
    "        # 将字符串转换为浮点数\n",
    "        representation = [np.float32(x)  for x in row]  # 假设表征信息是整行数据\n",
    "        representation_list.append(representation)\n",
    "\n",
    "# 将列表转换为numpy数组\n",
    "representation_array = np.array(representation_list)\n",
    "\n",
    "# 将SMILES和对应的表征合并到字典中\n",
    "for smiles, representation in zip(smiles_list, representation_array):\n",
    "    smiles_to_representation[smiles] = representation\n",
    "\n",
    "len(smiles_to_representation)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 113,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "字典已成功保存到 smiles_emb/Chemprop_emb300.pickle\n"
     ]
    }
   ],
   "source": [
    "import pickle\n",
    "# 保存字典为pickle文件\n",
    "pickle_path = 'smiles_emb/Chemprop_emb300.pickle'\n",
    "with open(pickle_path, 'wb') as pickle_file:\n",
    "    pickle.dump(smiles_to_representation, pickle_file)\n",
    "\n",
    "print(f\"字典已成功保存到 {pickle_path}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate MolCLR embedding for all smiles\n",
    "\n",
    "## see /home/bob/boom/DrugIM/TranSiGen/data/MolCLR/Get_emd.ipynb\n",
    "\n",
    "### We use GIN model, which has a better performance in their paper"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate Mole-BERT embedding for all smiles\n",
    "\n",
    "## see /home/bob/boom/DrugIM/TranSiGen/data/Mole-BERT/Get_emd.ipynb\n",
    "\n",
    "### We use GNN_graphpred model, which has a better performance in their paper"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 3D UniMol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "# pip install unimol_tools"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "2025-07-03 14:02:46 | unimol_tools/models/unimol.py | 136 | INFO | Uni-Mol Tools | Loading pretrained weights from /home/bob/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/weights/mol_pre_all_h_220816.pt\n",
      "2025-07-03 14:02:52 | unimol_tools/data/conformer.py | 167 | INFO | Uni-Mol Tools | Start generating conformers...\n",
      "7056it [01:36, 72.85it/s] "
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Failed to generate conformer, replace with zeros."
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Failed to generate conformer, replace with zeros.\n",
      "Failed to generate conformer, replace with zeros.\n",
      "Failed to generate conformer, replace with zeros.\n",
      "Failed to generate conformer, replace with zeros.\n",
      "Failed to generate conformer, replace with zeros.\n",
      "Failed to generate conformer, replace with zeros.\n"
     ]
    },
    {
     "ename": "KeyboardInterrupt",
     "evalue": "",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mIndexError\u001b[0m                                Traceback (most recent call last)",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/multiprocessing/pool.py:856\u001b[0m, in \u001b[0;36mIMapIterator.next\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    855\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 856\u001b[0m     item \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_items\u001b[38;5;241m.\u001b[39mpopleft()\n\u001b[1;32m    857\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m \u001b[38;5;167;01mIndexError\u001b[39;00m:\n",
      "\u001b[0;31mIndexError\u001b[0m: pop from an empty deque",
      "\nDuring handling of the above exception, another exception occurred:\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m                         Traceback (most recent call last)",
      "Cell \u001b[0;32mIn[26], line 15\u001b[0m\n\u001b[1;32m     12\u001b[0m smiles_list \u001b[38;5;241m=\u001b[39m unique_smiles\n\u001b[1;32m     14\u001b[0m \u001b[38;5;66;03m# 获取Uni - Mol表示\u001b[39;00m\n\u001b[0;32m---> 15\u001b[0m unimol_repr \u001b[38;5;241m=\u001b[39m \u001b[43mclf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_repr\u001b[49m\u001b[43m(\u001b[49m\u001b[43msmiles_list\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mreturn_atomic_reprs\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m\n\u001b[1;32m     17\u001b[0m \u001b[38;5;66;03m# 打印CLS token表示的形状\u001b[39;00m\n\u001b[1;32m     18\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mCLS token repr shape:\u001b[39m\u001b[38;5;124m\"\u001b[39m, np\u001b[38;5;241m.\u001b[39marray(unimol_repr[\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mcls_repr\u001b[39m\u001b[38;5;124m'\u001b[39m])\u001b[38;5;241m.\u001b[39mshape)\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/predictor.py:129\u001b[0m, in \u001b[0;36mUniMolRepr.get_repr\u001b[0;34m(self, data, return_atomic_reprs)\u001b[0m\n\u001b[1;32m    126\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    127\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mUnknown data type: \u001b[39m\u001b[38;5;132;01m{}\u001b[39;00m\u001b[38;5;124m'\u001b[39m\u001b[38;5;241m.\u001b[39mformat(\u001b[38;5;28mtype\u001b[39m(data)))\n\u001b[0;32m--> 129\u001b[0m datahub \u001b[38;5;241m=\u001b[39m \u001b[43mDataHub\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    130\u001b[0m \u001b[43m    \u001b[49m\u001b[43mdata\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdata\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    131\u001b[0m \u001b[43m    \u001b[49m\u001b[43mtask\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mrepr\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m    132\u001b[0m \u001b[43m    \u001b[49m\u001b[43mis_train\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m    133\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mparams\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    134\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    135\u001b[0m dataset \u001b[38;5;241m=\u001b[39m MolDataset(datahub\u001b[38;5;241m.\u001b[39mdata[\u001b[38;5;124m'\u001b[39m\u001b[38;5;124munimol_input\u001b[39m\u001b[38;5;124m'\u001b[39m])\n\u001b[1;32m    136\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtrainer \u001b[38;5;241m=\u001b[39m Trainer(task\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mrepr\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mparams)\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/data/datahub.py:42\u001b[0m, in \u001b[0;36mDataHub.__init__\u001b[0;34m(self, data, is_train, save_path, **params)\u001b[0m\n\u001b[1;32m     40\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mss_method \u001b[38;5;241m=\u001b[39m params\u001b[38;5;241m.\u001b[39mget(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mtarget_normalize\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mnone\u001b[39m\u001b[38;5;124m'\u001b[39m)\n\u001b[1;32m     41\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconf_cache_level \u001b[38;5;241m=\u001b[39m params\u001b[38;5;241m.\u001b[39mget(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mconf_cache_level\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;241m1\u001b[39m)\n\u001b[0;32m---> 42\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_init_data\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mparams\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m     43\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_init_split(\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mparams)\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/data/datahub.py:109\u001b[0m, in \u001b[0;36mDataHub._init_data\u001b[0;34m(self, **params)\u001b[0m\n\u001b[1;32m    107\u001b[0m     \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    108\u001b[0m         smiles_list \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdata[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124msmiles\u001b[39m\u001b[38;5;124m\"\u001b[39m]\n\u001b[0;32m--> 109\u001b[0m         no_h_list, mols \u001b[38;5;241m=\u001b[39m \u001b[43mConformerGen\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mparams\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtransform\u001b[49m\u001b[43m(\u001b[49m\u001b[43msmiles_list\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    110\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m params\u001b[38;5;241m.\u001b[39mget(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mmodel_name\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m'\u001b[39m\u001b[38;5;124munimolv2\u001b[39m\u001b[38;5;124m'\u001b[39m:\n\u001b[1;32m    111\u001b[0m     \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mmols\u001b[39m\u001b[38;5;124m'\u001b[39m \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdata:\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/data/conformer.py:170\u001b[0m, in \u001b[0;36mConformerGen.transform\u001b[0;34m(self, smiles_list)\u001b[0m\n\u001b[1;32m    168\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmulti_process:\n\u001b[1;32m    169\u001b[0m     pool \u001b[38;5;241m=\u001b[39m Pool(processes\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mmin\u001b[39m(\u001b[38;5;241m8\u001b[39m, os\u001b[38;5;241m.\u001b[39mcpu_count()))\n\u001b[0;32m--> 170\u001b[0m     results \u001b[38;5;241m=\u001b[39m \u001b[43m[\u001b[49m\n\u001b[1;32m    171\u001b[0m \u001b[43m        \u001b[49m\u001b[43mitem\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mitem\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mtqdm\u001b[49m\u001b[43m(\u001b[49m\u001b[43mpool\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mimap\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msingle_process\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43msmiles_list\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    172\u001b[0m \u001b[43m    \u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m    173\u001b[0m     pool\u001b[38;5;241m.\u001b[39mclose()\n\u001b[1;32m    174\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/unimol_tools/data/conformer.py:170\u001b[0m, in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m    168\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmulti_process:\n\u001b[1;32m    169\u001b[0m     pool \u001b[38;5;241m=\u001b[39m Pool(processes\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mmin\u001b[39m(\u001b[38;5;241m8\u001b[39m, os\u001b[38;5;241m.\u001b[39mcpu_count()))\n\u001b[0;32m--> 170\u001b[0m     results \u001b[38;5;241m=\u001b[39m \u001b[43m[\u001b[49m\n\u001b[1;32m    171\u001b[0m \u001b[43m        \u001b[49m\u001b[43mitem\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mitem\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mtqdm\u001b[49m\u001b[43m(\u001b[49m\u001b[43mpool\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mimap\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msingle_process\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43msmiles_list\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    172\u001b[0m \u001b[43m    \u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m    173\u001b[0m     pool\u001b[38;5;241m.\u001b[39mclose()\n\u001b[1;32m    174\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/site-packages/tqdm/std.py:1181\u001b[0m, in \u001b[0;36mtqdm.__iter__\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m   1178\u001b[0m time \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_time\n\u001b[1;32m   1180\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m-> 1181\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mobj\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43miterable\u001b[49m\u001b[43m:\u001b[49m\n\u001b[1;32m   1182\u001b[0m \u001b[43m        \u001b[49m\u001b[38;5;28;43;01myield\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mobj\u001b[49m\n\u001b[1;32m   1183\u001b[0m \u001b[43m        \u001b[49m\u001b[38;5;66;43;03m# Update and possibly print the progressbar.\u001b[39;49;00m\n\u001b[1;32m   1184\u001b[0m \u001b[43m        \u001b[49m\u001b[38;5;66;43;03m# Note: does not call self.update(1) for speed optimisation.\u001b[39;49;00m\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/multiprocessing/pool.py:861\u001b[0m, in \u001b[0;36mIMapIterator.next\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    859\u001b[0m     \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_pool \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[1;32m    860\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mStopIteration\u001b[39;00m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[0;32m--> 861\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_cond\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    862\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[1;32m    863\u001b[0m     item \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_items\u001b[38;5;241m.\u001b[39mpopleft()\n",
      "File \u001b[0;32m~/anaconda3/envs/boom/lib/python3.11/threading.py:327\u001b[0m, in \u001b[0;36mCondition.wait\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m    325\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:    \u001b[38;5;66;03m# restore state no matter what (e.g., KeyboardInterrupt)\u001b[39;00m\n\u001b[1;32m    326\u001b[0m     \u001b[38;5;28;01mif\u001b[39;00m timeout \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[0;32m--> 327\u001b[0m         \u001b[43mwaiter\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43macquire\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    328\u001b[0m         gotit \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mTrue\u001b[39;00m\n\u001b[1;32m    329\u001b[0m     \u001b[38;5;28;01melse\u001b[39;00m:\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
     ]
    }
   ],
   "source": [
    "import numpy as np\n",
    "from unimol_tools import UniMolRepr\n",
    "\n",
    "# 初始化UniMolRepr类\n",
    "clf = UniMolRepr(data_type='molecule', \n",
    "                 remove_hs=False,\n",
    "                 model_name='unimolv1',  # 可用选项: unimolv1, unimolv2\n",
    "                 model_size='84m'  # 当model_name为unimolv2时有效。可用选项: 84m, 164m, 310m, 570m, 1.1B\n",
    "                 )\n",
    "\n",
    "# 定义SMILES字符串\n",
    "smiles_list = unique_smiles\n",
    "\n",
    "# 获取Uni - Mol表示\n",
    "unimol_repr = clf.get_repr(smiles_list, return_atomic_reprs=True)\n",
    "\n",
    "# 打印CLS token表示的形状\n",
    "print(\"CLS token repr shape:\", np.array(unimol_repr['cls_repr']).shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "import pickle\n",
    "import numpy as np\n",
    "from tqdm import tqdm\n",
    "from unimol_tools import UniMolRepr\n",
    "\n",
    "def get_unimol_embeddings(smiles_list, output_file=\"UniMol_emb512.pkl\", \n",
    "                         model_name='unimolv1', model_size='84m', \n",
    "                         remove_hs=False, batch_size=32):\n",
    "    \"\"\"\n",
    "    使用Uni-Mol模型为SMILES列表生成分子嵌入，并保存为pickle文件\n",
    "    \n",
    "    参数:\n",
    "    smiles_list (list): SMILES字符串列表\n",
    "    output_file (str): 输出pickle文件路径\n",
    "    model_name (str): 模型名称，可选'unimolv1'或'unimolv2'\n",
    "    model_size (str): 模型大小，仅在使用unimolv2时有效\n",
    "    remove_hs (bool): 是否移除氢原子\n",
    "    batch_size (int): 批处理大小\n",
    "    \n",
    "    返回:\n",
    "    dict: 包含SMILES及其对应嵌入的字典\n",
    "    \"\"\"\n",
    "    # 初始化模型\n",
    "    clf = UniMolRepr(\n",
    "        data_type='molecule',\n",
    "        remove_hs=remove_hs,\n",
    "        model_name=model_name,\n",
    "        model_size=model_size\n",
    "    )\n",
    "    \n",
    "    # 用于存储结果的字典\n",
    "    embeddings_dict = {}\n",
    "    error_smiles = []\n",
    "    \n",
    "    # 批处理SMILES\n",
    "    total_batches = (len(smiles_list) + batch_size - 1) // batch_size\n",
    "    \n",
    "    print(f\"开始生成{len(smiles_list)}个SMILES的嵌入表示...\")\n",
    "    for i in tqdm(range(total_batches), desc=\"处理批次\"):\n",
    "        batch = smiles_list[i*batch_size : (i+1)*batch_size]\n",
    "        \n",
    "        try:\n",
    "            # 获取嵌入表示\n",
    "            batch_repr = clf.get_repr(batch, return_atomic_reprs=False)\n",
    "            \n",
    "            # 将结果存入字典 (使用CLS token作为分子表示)\n",
    "            for idx, smiles in enumerate(batch):\n",
    "                embeddings_dict[smiles] = batch_repr['cls_repr'][idx]\n",
    "                \n",
    "        except Exception as e:\n",
    "            print(f\"处理批次 {i+1}/{total_batches} 时发生错误: {str(e)}\")\n",
    "            # 记录处理失败的SMILES\n",
    "            error_smiles.extend(batch)\n",
    "    \n",
    "    # 保存嵌入结果\n",
    "    with open(output_file, 'wb') as f:\n",
    "        pickle.dump(embeddings_dict, f)\n",
    "    \n",
    "    print(f\"嵌入生成完成！共处理 {len(smiles_list)} 个SMILES，\"\n",
    "          f\"{len(smiles_list) - len(error_smiles)} 个成功，\"\n",
    "          f\"{len(error_smiles)} 个失败。\")\n",
    "    print(f\"嵌入结果已保存至 {output_file}\")\n",
    "    \n",
    "    if error_smiles:\n",
    "        print(f\"处理失败的SMILES已记录。\")\n",
    "    \n",
    "    return embeddings_dict\n",
    "\n",
    "# 使用示例\n",
    "if __name__ == \"__main__\":\n",
    "    # 假设unique_smiles是你的SMILES列表\n",
    "    # 生成并保存嵌入\n",
    "    # embeddings = get_unimol_embeddings(\n",
    "    #     smiles_list=unique_smiles,\n",
    "    #     output_file=\"UniMol_emb512.pkl\",\n",
    "    #     model_name='unimolv1',\n",
    "    #     model_size='84m',\n",
    "    #     remove_hs=False,\n",
    "    #     batch_size=32\n",
    "    # )\n",
    "    \n",
    "    # UniMol 2\n",
    "    embeddings = get_unimol_embeddings(\n",
    "    smiles_list=unique_smiles,\n",
    "    output_file=\"smiles_emb/UniMolV2_emb1024.pkl\",\n",
    "    model_name='unimolv2',      # 修改为 v2 版本\n",
    "    model_size='310m',          # 指定 v2 模型大小（根据需要选择）\n",
    "    remove_hs=False,\n",
    "    batch_size=32\n",
    "    )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'Brc1c(CSc2nc3ccccc3s2)nc2ncccn12': array([10.309996 , -3.341143 ,  7.177171 , ..., -6.6250105,  7.4802065,\n",
       "        -1.6050198], dtype=float32),\n",
       " 'Brc1c(NC2=NCCN2)ccc2nccnc12': array([ 9.956963 , -5.1187463,  7.493572 , ..., -6.44167  ,  3.1606302,\n",
       "        -0.655429 ], dtype=float32),\n",
       " 'Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1': array([10.616972 , -4.4860106,  6.746875 , ..., -6.200801 ,  7.5939455,\n",
       "         0.1499266], dtype=float32),\n",
       " 'Brc1ccc2c(c1)CN1CCCC1=N2': array([10.460097 , -5.4891634,  7.0157266, ..., -6.9667516,  2.5452917,\n",
       "         0.977749 ], dtype=float32),\n",
       " 'C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1': array([ 8.87977  , -4.0420628,  7.595681 , ..., -5.2131166,  3.318659 ,\n",
       "        -1.2620273], dtype=float32),\n",
       " 'C#CCN(C)CCCOc1ccc(Cl)cc1Cl': array([ 9.158975 , -4.0196733,  5.1191077, ..., -8.893734 ,  4.0307636,\n",
       "        -3.034269 ], dtype=float32),\n",
       " 'C#CCN1C(C)=C(C(=O)CCO)C(c2cccc(-n3oo3)c2)C(C(=O)OC)=C1C': array([10.616962  , -3.5167866 ,  7.62141   , ..., -3.2828016 ,\n",
       "         5.2503676 , -0.65226185], dtype=float32),\n",
       " 'C#CCOC(=O)C1=CCCN(C)C1': array([ 8.579516 , -4.5851126,  7.3170066, ..., -5.596994 ,  1.779974 ,\n",
       "        -4.0825024], dtype=float32),\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC': array([11.67937  , -2.4152534,  7.6549935, ..., -5.660765 ,  3.8037992,\n",
       "        -1.4745756], dtype=float32),\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C': array([11.703514 , -2.2434895,  7.6096816, ..., -6.0001082,  3.9194171,\n",
       "        -1.3840992], dtype=float32),\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C': array([11.9409275, -2.4197688,  6.311433 , ..., -4.6171207,  4.60561  ,\n",
       "        -1.0527666], dtype=float32),\n",
       " 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C': array([11.456648 , -3.7780437,  6.993984 , ..., -4.836454 ,  3.750164 ,\n",
       "        -1.0377554], dtype=float32),\n",
       " 'C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C': array([11.625213 , -2.482694 ,  8.214824 , ..., -5.9410987,  3.686342 ,\n",
       "        -1.4441524], dtype=float32),\n",
       " 'C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1': array([ 9.346111  , -6.0883436 ,  6.9714255 , ..., -3.1498604 ,\n",
       "         4.4697366 , -0.23166347], dtype=float32),\n",
       " 'C(#CCN1CCCC1)CN1CCCC1': array([ 12.10579  ,  -8.58042  ,  -0.7325541, ..., -10.999675 ,\n",
       "          1.3697768,  -7.3508854], dtype=float32),\n",
       " 'C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\\\\Cc1ccccc1': array([10.190022  , -5.501459  ,  6.012673  , ..., -5.3160257 ,\n",
       "         7.0190463 , -0.75637615], dtype=float32),\n",
       " 'C(=C/c1ccccc1)\\\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1': array([10.366043 , -4.7892294,  6.03045  , ..., -6.170002 ,  6.8121014,\n",
       "        -1.4938104], dtype=float32),\n",
       " 'C(=Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1': array([10.280908 , -4.182214 ,  6.8968406, ..., -4.95953  ,  6.621196 ,\n",
       "        -1.1012617], dtype=float32),\n",
       " 'C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1': array([ 8.959526 , -4.0746274,  6.568593 , ..., -3.1318123,  6.504193 ,\n",
       "         1.0009427], dtype=float32),\n",
       " 'C(=NN=Cc1ccccc1)c1ccccc1': array([ 7.411237  , -4.510404  ,  8.767846  , ..., -3.3145595 ,\n",
       "         4.80285   , -0.34834865], dtype=float32),\n",
       " 'C(=NNc1ccccn1)c1cccnc1': array([ 7.004359  , -4.325281  ,  8.577011  , ..., -4.351656  ,\n",
       "         4.7949142 , -0.41744238], dtype=float32),\n",
       " 'C(CNC1C2CC3CC(C2)CC1C3)CN1CCOCC1': array([11.6032295, -4.6843443,  5.475497 , ..., -5.6902924,  2.78312  ,\n",
       "        -1.6936208], dtype=float32),\n",
       " 'C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N': array([11.188713  , -1.9984065 ,  7.7183437 , ..., -2.4129698 ,\n",
       "         5.925315  ,  0.42173064], dtype=float32),\n",
       " 'C/C(=N\\\\NC(=O)C1CCCC1)c1ccc(NC(=O)C(F)(F)F)cc1': array([ 9.992326  , -3.312603  ,  7.691479  , ..., -4.1413517 ,\n",
       "         3.70643   , -0.47408673], dtype=float32),\n",
       " 'C/C(C=NNC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)=C\\\\c1ccco1': array([ 8.07102   , -3.418661  ,  8.265801  , ..., -3.666668  ,\n",
       "         6.6355624 , -0.24041325], dtype=float32),\n",
       " 'C/C(C=NNC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\\\\c1ccccc1': array([ 9.567036  , -3.3904746 ,  7.4536457 , ..., -3.4011424 ,\n",
       "         7.2919164 ,  0.19381899], dtype=float32),\n",
       " 'C/C(Cl)=C\\\\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C': array([ 9.635103  , -4.0610228 ,  6.7223177 , ..., -5.596979  ,\n",
       "         5.3440495 ,  0.49617898], dtype=float32),\n",
       " 'C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\\\\CC1)O[C@@](O)(C1CSC(=O)N1)C2': array([10.357242  , -2.0640872 ,  8.033484  , ..., -3.5650382 ,\n",
       "         5.834678  ,  0.10187644], dtype=float32),\n",
       " 'C/C=C(/C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C': array([ 9.424222 , -3.5467832,  8.762138 , ..., -6.913486 ,  4.0926824,\n",
       "        -2.7349675], dtype=float32),\n",
       " 'C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O': array([11.378603  , -0.3272072 ,  7.5330544 , ..., -2.2239208 ,\n",
       "         5.7223935 , -0.19475317], dtype=float32),\n",
       " 'C/C=C(\\\\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3C2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)(C12O[C@@]1(C)[C@H]1C[C@@H]2OC2OC=C[C@@]21O)[C@@H]3O': array([11.130747 , -1.6503959,  3.0167885, ..., -2.1561472,  9.084228 ,\n",
       "        -4.1808925], dtype=float32),\n",
       " 'C/C=C/C(=O)N(CC)c1ccccc1C': array([ 8.151887 , -6.1149607,  6.7183566, ..., -6.7590947,  2.1605763,\n",
       "        -3.5097246], dtype=float32),\n",
       " 'C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O': array([ 9.385808 , -4.2610183,  7.2863665, ..., -4.3049736,  1.737218 ,\n",
       "        -3.4793153], dtype=float32),\n",
       " 'C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C': array([10.809057 , -2.7874768,  1.838168 , ..., -2.511812 ,  7.733429 ,\n",
       "        -6.1547437], dtype=float32),\n",
       " 'C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C': array([10.836309 , -2.7276988,  1.7318431, ..., -2.3841043,  7.43602  ,\n",
       "        -5.808236 ], dtype=float32),\n",
       " 'C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C': array([ 9.929122  , -4.675412  ,  7.180989  , ..., -4.509272  ,\n",
       "         5.0966787 ,  0.67298466], dtype=float32),\n",
       " 'C/C=C/Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C': array([10.058672 , -4.76084  ,  7.217687 , ..., -4.6258936,  4.8079457,\n",
       "         0.6303265], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1': array([ 9.953093 , -4.2971387,  6.3709335, ..., -3.401711 ,  3.908153 ,\n",
       "        -1.1653509], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1': array([ 8.783141 , -3.8487532,  6.738012 , ..., -3.8346617,  3.417534 ,\n",
       "        -0.6572721], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1': array([ 9.355361 , -3.5967171,  6.02767  , ..., -4.860244 ,  4.320522 ,\n",
       "        -0.4835641], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@@H]2CO)cc1': array([ 9.19739  , -3.5161295,  6.42676  , ..., -2.964946 ,  4.604145 ,\n",
       "        -0.0885731], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1': array([ 9.080627  , -3.6868079 ,  6.3286467 , ..., -3.2698357 ,\n",
       "         4.3310432 ,  0.10534012], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN3CCOCC3)[C@H]2C#N)cc1': array([ 9.464539 , -4.23046  ,  6.3664675, ..., -3.6772857,  3.7936277,\n",
       "        -1.3362377], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@H]2C#N)cc1': array([ 8.92775   , -3.8699334 ,  6.271313  , ..., -3.2264574 ,\n",
       "         4.3602242 ,  0.19971544], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1': array([ 9.349094 , -4.420125 ,  6.3380847, ..., -3.7620895,  3.7946074,\n",
       "        -1.2631085], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1': array([ 8.874277  , -4.425635  ,  6.5734463 , ..., -3.958667  ,\n",
       "         3.6087165 , -0.47329885], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@@H]2[C@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1': array([ 8.910764  , -3.8287575 ,  6.6483045 , ..., -2.8070154 ,\n",
       "         4.513321  , -0.18523389], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1': array([ 9.752307 , -4.497884 ,  6.7053313, ..., -3.835591 ,  3.9596338,\n",
       "        -1.2428906], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1': array([ 9.419708 , -4.2921033,  6.820948 , ..., -3.9042923,  4.058204 ,\n",
       "        -1.3140031], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1': array([ 8.673435 , -4.4617777,  6.7923803, ..., -3.8876054,  3.5795836,\n",
       "        -0.5170657], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1': array([ 9.09506   , -4.3417497 ,  6.783731  , ..., -3.7851322 ,\n",
       "         3.811689  , -0.43982264], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1': array([ 9.289921  , -4.03221   ,  6.1477065 , ..., -4.598452  ,\n",
       "         4.029077  , -0.45749792], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@@H]2CO)cc1': array([ 8.960675  , -3.558667  ,  6.491246  , ..., -2.9473267 ,\n",
       "         4.7536535 , -0.31049585], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1': array([ 8.559449  , -3.5111043 ,  6.7498126 , ..., -3.1098716 ,\n",
       "         4.7471757 , -0.10593498], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccnc3)[C@H]2C#N)cc1': array([ 9.136687  , -4.491378  ,  6.9223146 , ..., -3.6233819 ,\n",
       "         3.5686584 , -0.29318756], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)cc1': array([ 9.5870695 , -4.3357115 ,  6.278103  , ..., -4.931735  ,\n",
       "         4.2161503 , -0.10583723], dtype=float32),\n",
       " 'C/C=C/c1ccc([C@H]2[C@@H](CO)N(c3nc(CC)cs3)[C@H]2C#N)cc1': array([ 8.841028 , -4.2772512,  6.8405786, ..., -3.001368 ,  4.8464627,\n",
       "        -0.0791952], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.066559  , -4.0934005 ,  6.9875293 , ..., -3.1716828 ,\n",
       "         4.58492   , -0.29198608], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.469825  , -4.299366  ,  6.6402817 , ..., -3.3412979 ,\n",
       "         4.1150274 , -0.13898796], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.115966 , -3.4931087,  6.7910233, ..., -4.0238976,  4.797919 ,\n",
       "        -0.318916 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.072014 , -3.6458905,  6.7252526, ..., -4.2053385,  4.6236024,\n",
       "        -0.2073369], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.4844055, -4.01273  ,  6.5725513, ..., -4.209625 ,  3.989524 ,\n",
       "        -0.8440701], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.618893  , -4.2057886 ,  6.4178324 , ..., -4.3224287 ,\n",
       "         3.9629624 , -0.69828355], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.594036 , -4.133729 ,  6.420582 , ..., -4.31825  ,  4.0927334,\n",
       "        -0.718223 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.675843 , -2.9464989,  6.2581563, ..., -3.4870827,  5.3461094,\n",
       "         0.8663913], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.51702  , -3.954482 ,  4.091606 , ..., -2.9721205,  6.7504163,\n",
       "        -1.1576633], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.54846   , -3.8556716 ,  3.6614542 , ..., -2.6757188 ,\n",
       "         6.3876476 , -0.85454476], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.239437 , -5.200202 ,  4.2073317, ..., -2.3794584,  7.024831 ,\n",
       "        -1.306366 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.389263 , -4.4553595,  4.291595 , ..., -2.5803072,  6.6204844,\n",
       "        -1.0586115], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.700266 , -3.381846 ,  6.4503636, ..., -2.6864436,  5.804876 ,\n",
       "         1.3861794], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.208388 , -3.473668 ,  6.3905706, ..., -3.1565468,  5.3650913,\n",
       "         1.382192 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.072019 , -3.209391 ,  6.276189 , ..., -2.837398 ,  5.89925  ,\n",
       "         1.4030535], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.06506  , -3.2707431,  6.3457913, ..., -3.0932224,  5.98907  ,\n",
       "         1.2758936], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.988057 , -2.7943552,  6.4874506, ..., -2.8026695,  5.7110343,\n",
       "         1.7909465], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.923444 , -2.8127565,  6.3397346, ..., -2.8411634,  5.710807 ,\n",
       "         1.710459 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.721578 , -3.2163253,  6.37013  , ..., -2.7241998,  5.8864093,\n",
       "         1.5006083], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.801574 , -3.1489682,  6.339144 , ..., -2.6691878,  5.6967616,\n",
       "         1.4446056], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.570411  , -3.5131145 ,  6.0861344 , ..., -3.90761   ,\n",
       "         5.618365  ,  0.79349935], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.444958  , -3.2438173 ,  6.2672935 , ..., -3.9825752 ,\n",
       "         5.9339733 ,  0.75721586], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.667574  , -3.6457517 ,  6.2467785 , ..., -3.7723637 ,\n",
       "         5.5654793 ,  0.49564683], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.672505  , -3.7893784 ,  6.2139792 , ..., -3.7152305 ,\n",
       "         5.547516  ,  0.48444563], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.324504 , -4.4527903,  3.7484956, ..., -3.091257 ,  6.759931 ,\n",
       "        -1.4060977], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.495028 , -4.38718  ,  4.1121793, ..., -2.6888056,  6.8100944,\n",
       "        -1.2912139], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.938395 , -3.9709926,  3.916534 , ..., -3.140865 ,  6.5693436,\n",
       "        -1.1587882], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.701192 , -4.460746 ,  4.370531 , ..., -2.5649147,  7.159059 ,\n",
       "        -1.3234282], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.168407 , -3.750861 ,  5.8404136, ..., -3.5389965,  5.6850863,\n",
       "         1.2923285], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.270876 , -4.0612283,  6.1856184, ..., -3.549492 ,  6.316711 ,\n",
       "         0.925904 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.509763 , -4.218147 ,  6.04864  , ..., -3.837782 ,  5.960731 ,\n",
       "         1.2660666], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.730649 , -3.6141818,  6.1392612, ..., -3.4059093,  6.307635 ,\n",
       "         1.1185412], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.30419  , -4.7750745,  4.0354347, ..., -2.9049184,  6.4008565,\n",
       "        -1.247266 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.501925 , -4.454076 ,  3.3098834, ..., -3.2141323,  6.409349 ,\n",
       "        -1.2020767], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@@H](CNC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.3797035 , -3.7481399 ,  6.2023134 , ..., -4.650694  ,\n",
       "         5.3030634 , -0.24044323], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.5306835, -2.3006318,  6.6868563, ..., -2.5868163,  5.834707 ,\n",
       "         1.6817114], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.020976 , -3.0671535,  6.5287924, ..., -2.2017977,  6.050199 ,\n",
       "         1.8955748], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.724848 , -2.2335162,  6.59459  , ..., -2.7100744,  6.0503387,\n",
       "         1.8023325], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.684598 , -2.28808  ,  6.5819983, ..., -2.6821074,  5.985016 ,\n",
       "         1.7512867], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.545886 , -3.8000422,  6.7353477, ..., -4.1861677,  4.492796 ,\n",
       "        -0.3025724], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.617155  , -3.4527378 ,  6.6081886 , ..., -4.527895  ,\n",
       "         4.569593  ,  0.03727609], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.07527   , -3.8026464 ,  6.7483273 , ..., -4.486156  ,\n",
       "         4.2931657 ,  0.07202309], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.19413   , -3.6322563 ,  6.721065  , ..., -4.5173254 ,\n",
       "         4.208553  , -0.05695772], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.829094 , -3.213941 ,  6.7661023, ..., -3.9244552,  5.0765977,\n",
       "         0.756585 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.878279 , -3.4027524,  6.7408667, ..., -4.141247 ,  4.816314 ,\n",
       "         0.8715139], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.140375  , -3.2688422 ,  6.822396  , ..., -3.885397  ,\n",
       "         5.013321  ,  0.58140147], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.915595 , -3.2320917,  6.746831 , ..., -4.236166 ,  4.755845 ,\n",
       "         0.8684648], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.921527  , -3.9401858 ,  7.1048956 , ..., -4.0448713 ,\n",
       "         5.176151  , -0.01480561], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 1.0034584e+01, -3.4866674e+00,  7.2249355e+00, ...,\n",
       "        -4.1745596e+00,  5.1382198e+00,  2.5922060e-03], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.6999035 , -3.8466847 ,  7.1343064 , ..., -4.059857  ,\n",
       "         5.097297  , -0.15616155], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.89117   , -3.571326  ,  7.2059097 , ..., -4.2429295 ,\n",
       "         5.2820587 , -0.17704976], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.830127  , -3.4624891 ,  7.0308456 , ..., -3.8445146 ,\n",
       "         4.8597884 ,  0.41415858], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.911504 , -3.6358037,  6.993063 , ..., -4.0797057,  4.9352794,\n",
       "         0.5055177], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.915645  , -3.6434586 ,  6.9275036 , ..., -3.7297413 ,\n",
       "         4.692085  ,  0.50545096], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.039426 , -3.549676 ,  6.996193 , ..., -3.5980873,  4.623941 ,\n",
       "         0.5594704], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.510244  , -4.1468935 ,  6.3903975 , ..., -4.6048813 ,\n",
       "         4.8967705 , -0.26266998], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.379264  , -4.1332693 ,  6.2281013 , ..., -4.6735992 ,\n",
       "         4.9006934 , -0.20067167], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.933837  , -4.0832734 ,  6.549701  , ..., -4.7838373 ,\n",
       "         4.5852284 , -0.31072408], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.914855  , -4.184124  ,  6.5500546 , ..., -4.7226663 ,\n",
       "         4.466413  , -0.23107386], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.943906  , -3.2355525 ,  7.161966  , ..., -4.365755  ,\n",
       "         5.3909197 ,  0.06430441], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.468888  , -3.1005912 ,  7.3984766 , ..., -4.4773417 ,\n",
       "         5.458921  ,  0.04638892], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.119707  , -3.4705229 ,  7.143553  , ..., -4.1614623 ,\n",
       "         5.358631  ,  0.10732549], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.262101  , -3.433886  ,  6.8844395 , ..., -4.2870913 ,\n",
       "         5.4314823 ,  0.01593286], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.832754 , -4.324773 ,  6.40885  , ..., -4.2672915,  5.498203 ,\n",
       "         0.0899756], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.516226 , -3.9777832,  6.468404 , ..., -4.287955 ,  5.3598866,\n",
       "        -0.1988588], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.572663  , -4.092336  ,  6.6015506 , ..., -4.19108   ,\n",
       "         5.206865  ,  0.09898365], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.638946  , -3.8586879 ,  6.6649127 , ..., -4.379331  ,\n",
       "         5.3177276 ,  0.07588911], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.032861  , -3.502136  ,  6.560368  , ..., -5.2994695 ,\n",
       "         5.241117  , -0.08766353], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.95174   , -3.1790824 ,  6.626407  , ..., -5.182311  ,\n",
       "         5.293014  , -0.04503584], dtype=float32),\n",
       " 'C/C=C/c1ccc2c(c1)O[C@H](CNC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.900009 , -3.5944219,  6.083134 , ..., -5.0458183,  4.0019474,\n",
       "        -0.8954251], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1CO.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCc2ccc3c(c2)OCO3)[C@H]1CO': array([12.665385 , -3.7561269,  1.9645162, ..., -1.8296571,  9.592895 ,\n",
       "        -2.0863867], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]21': array([10.539929 , -1.841313 ,  6.727446 , ..., -2.630384 ,  6.9538665,\n",
       "         1.1907532], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1': array([10.653338 , -2.2069314,  6.458008 , ..., -2.0327535,  6.8803086,\n",
       "         1.5380418], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CCc1ccccc1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CCc1ccccc1': array([ 9.932374 , -3.0617468,  6.406995 , ..., -2.5283072,  7.412024 ,\n",
       "         1.3273878], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@H]21': array([10.508533 , -2.5535321,  6.449492 , ..., -2.1395047,  7.682393 ,\n",
       "         1.2898719], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1C(=O)C1CCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1C(=O)C1CCC1': array([10.746187 , -2.6323338,  6.5879025, ..., -2.3465557,  6.6893063,\n",
       "         1.1547424], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1Cc1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1Cc1ccccn1': array([10.2749815, -2.9841425,  6.5417113, ..., -1.7446538,  7.7030606,\n",
       "         1.6726139], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@H]21': array([10.251473  , -2.0607228 ,  6.3945246 , ..., -0.53846014,\n",
       "         7.727208  ,  1.2278323 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@H]21': array([10.088985 , -1.6535714,  6.5223536, ..., -1.1586926,  7.6039248,\n",
       "         1.277851 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CC': array([10.645472 , -3.0362873,  6.473805 , ..., -2.201999 ,  7.433502 ,\n",
       "         1.2866967], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)N[C@H]21': array([10.2132   , -2.1958344,  6.902629 , ..., -2.2442875,  6.2739525,\n",
       "        -0.2396658], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1C(=O)c1ccccn1': array([10.630032 , -2.303445 ,  6.5349727, ..., -1.519999 ,  7.1191335,\n",
       "         1.2822313], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1': array([10.461753 , -1.8949709,  6.027046 , ..., -1.4755231,  7.5549974,\n",
       "         1.2335718], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@H]21': array([10.365304  , -1.9639604 ,  6.4246964 , ..., -1.7895305 ,\n",
       "         7.293955  ,  0.97794425], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21': array([10.47059  , -1.5964422,  6.5620737, ..., -1.1280212,  7.5286727,\n",
       "         1.4316709], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(C(=O)CC3CC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(C(=O)CC3CC3)[C@H]21': array([10.802609  , -2.1077108 ,  7.2138553 , ..., -2.157234  ,\n",
       "         6.588196  ,  0.36977398], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@H]21': array([10.072948 , -2.6015186,  6.232785 , ..., -2.152688 ,  7.650143 ,\n",
       "         1.4523225], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1cccc(Cl)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1cccc(Cl)c1': array([10.466586 , -2.002929 ,  6.4646163, ..., -2.0295095,  7.249863 ,\n",
       "         1.7933977], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@H]21': array([ 9.941846 , -1.7774851,  7.017694 , ..., -1.380226 ,  8.22711  ,\n",
       "         1.1580625], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1OC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1OC': array([ 9.881708 , -1.9526234,  6.708702 , ..., -1.0070566,  7.5849757,\n",
       "         0.874935 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CCCCC3)[C@H]2N1C(C)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CCCCC3)[C@H]2N1C(C)=O': array([10.841808 , -2.1796722,  6.5217648, ..., -2.2732604,  7.0545325,\n",
       "         1.3547721], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)N(Cc3cocn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)N(Cc3cocn3)[C@H]21': array([10.264628 , -2.1060421,  6.729309 , ..., -1.9719367,  7.935224 ,\n",
       "         0.7314794], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)Nc1cc(F)ccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)Nc1cc(F)ccc1F': array([10.204632 , -1.5588683,  6.714039 , ..., -1.1924379,  6.9603314,\n",
       "         2.3355985], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCCC1': array([10.632139 , -2.9314525,  6.340667 , ..., -2.3225431,  6.850932 ,\n",
       "         1.1015186], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N1C(=O)c1ccccc1F': array([12.550584 , -3.7796757,  1.6608282, ..., -2.1503716,  8.941083 ,\n",
       "        -3.041231 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN3CCOCC3)[C@H]2N1Cc1cocn1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN3CCOCC3)[C@H]2N1Cc1cocn1': array([13.226263 , -3.2239892,  2.2042863, ..., -1.4535662, 10.582643 ,\n",
       "        -2.6424675], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@H]21': array([10.772113 , -1.9383186,  6.615734 , ..., -1.5314003,  7.324064 ,\n",
       "         1.0934727], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1nccs1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCOC)[C@H]2N1Cc1nccs1': array([ 9.605414 , -1.7544832,  6.8901243, ..., -1.1218903,  7.8962502,\n",
       "         1.3836112], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)[C@H]2N1CCC(F)(F)F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)[C@H]2N1CCC(F)(F)F': array([10.6930065, -1.2106671,  6.619965 , ..., -1.0229392,  7.5843825,\n",
       "         1.8947332], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@H]21': array([ 9.961668 , -1.1942475,  6.5633354, ..., -0.9962579,  7.718684 ,\n",
       "         1.1834419], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3cn(C)cn3)[C@H]2N1C(=O)CC': array([10.505569 , -1.7440052,  6.843662 , ..., -1.3337979,  7.513318 ,\n",
       "         0.9980798], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O': array([10.572438 , -1.125714 ,  6.2687993, ..., -1.4583675,  7.6698008,\n",
       "         1.7384152], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@H]21': array([12.676928 , -3.9356139,  2.0198228, ..., -2.0309944,  9.9895525,\n",
       "        -2.5455415], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC': array([10.555627 , -2.6076958,  6.6367674, ..., -2.0055025,  7.067998 ,\n",
       "         1.3935201], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2N1C(=O)COC': array([10.706667  , -1.2038994 ,  6.9715505 , ..., -0.15470718,\n",
       "         7.6782103 ,  1.1904644 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cccc(OC)c3)N[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3cccc(OC)c3)N[C@H]21': array([ 9.715134  , -1.7845582 ,  7.491838  , ..., -1.3637487 ,\n",
       "         6.6931252 ,  0.06788349], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@H]21': array([10.276745 , -1.2552936,  6.48507  , ..., -2.6554015,  7.5592394,\n",
       "         0.9290218], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1C.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1C': array([ 9.431672 , -2.7495036,  7.1064777, ..., -1.7903161,  7.502096 ,\n",
       "         1.0751565], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@H]21': array([10.208332  , -1.492481  ,  6.52878   , ..., -0.21751453,\n",
       "         7.328763  ,  1.3170666 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21': array([11.885508 , -3.3616066,  2.3390331, ..., -1.7692918,  9.298732 ,\n",
       "        -2.750373 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC': array([10.222306 , -3.0802195,  6.553796 , ..., -1.4847549,  7.2470803,\n",
       "         1.004544 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@H]21': array([12.113774 , -3.969384 ,  1.7881727, ..., -1.7068294,  9.595192 ,\n",
       "        -2.1727707], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1CC': array([10.232584 , -3.0824926,  6.675791 , ..., -1.7249289,  7.2530103,\n",
       "         1.0549397], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(=O)CC': array([13.071822 , -3.7857573,  1.6428503, ..., -2.264564 ,  8.651958 ,\n",
       "        -3.1884632], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@H]21': array([10.056644 , -2.308086 ,  6.37455  , ..., -2.1425116,  7.878444 ,\n",
       "         1.0484427], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21': array([ 9.453899 , -1.2392814,  6.791141 , ..., -1.0426278,  8.215396 ,\n",
       "         1.8010399], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F': array([10.23115  , -2.2749486,  6.0075827, ..., -2.4519598,  7.3631997,\n",
       "         0.9617529], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21': array([10.248182  , -2.346163  ,  6.7416987 , ..., -2.1389267 ,\n",
       "         7.530784  ,  0.75796056], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1': array([10.34897  , -2.6296191,  6.7019577, ..., -2.5764787,  6.867555 ,\n",
       "         0.3144191], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1': array([10.328994 , -2.6542158,  5.698283 , ..., -2.557156 ,  7.2087345,\n",
       "         1.2696155], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1CO.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(=O)NCc2ccc3c(c2)OCO3)[C@@H]1CO': array([10.31078   , -2.4992454 ,  7.62044   , ..., -2.0442882 ,\n",
       "         7.1664753 ,  0.37849808], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]21': array([10.746048 , -1.7368418,  6.602824 , ..., -2.582428 ,  6.9883766,\n",
       "         1.1643212], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1': array([10.461264 , -2.3121572,  6.4708276, ..., -2.0905783,  6.6743426,\n",
       "         1.4306719], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CCc1ccccc1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CCc1ccccc1': array([10.057849 , -2.9859931,  6.5678887, ..., -2.5541701,  7.603727 ,\n",
       "         1.1468685], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@@H]21': array([10.500069 , -2.1259944,  6.28562  , ..., -2.4120746,  7.773715 ,\n",
       "         1.0787003], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1C(=O)C1CCC1': array([11.02198  , -2.4828258,  6.3999963, ..., -2.2406368,  6.9126415,\n",
       "         1.1930223], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1Cc1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1Cc1ccccn1': array([ 9.959106 , -2.9814005,  6.473554 , ..., -1.8070841,  8.036908 ,\n",
       "         1.3609084], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21': array([10.243024 , -2.2341664,  6.5328865, ..., -1.4028978,  7.812885 ,\n",
       "         1.1478692], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CC3)[C@@H]21': array([10.297308 , -1.967757 ,  6.777294 , ..., -1.7160525,  7.491453 ,\n",
       "         1.02622  ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CC': array([11.073652 , -2.952592 ,  6.079073 , ..., -2.4492884,  7.738133 ,\n",
       "         1.5349782], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1C(=O)c1ccccn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1C(=O)c1ccccn1': array([10.016732 , -2.6356628,  6.613671 , ..., -1.868535 ,  7.0579014,\n",
       "         1.0528737], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1': array([10.334698 , -1.7817276,  6.046062 , ..., -1.6812761,  7.637338 ,\n",
       "         0.887405 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CC)[C@@H]21': array([10.298741 , -2.1022336,  6.614372 , ..., -1.9636424,  7.6817355,\n",
       "         0.7811726], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21': array([10.375569  , -1.6850209 ,  6.523693  , ..., -1.5541626 ,\n",
       "         7.4939666 ,  0.99470645], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)CC3CC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)CC3CC3)[C@@H]21': array([10.976401  , -2.2255619 ,  6.862669  , ..., -1.8139349 ,\n",
       "         6.8114033 ,  0.32962817], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21': array([10.461719 , -2.0547876,  6.062457 , ..., -2.4085152,  7.638275 ,\n",
       "         1.663918 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1': array([10.35266  , -1.8832117,  6.193817 , ..., -2.5308452,  7.1079807,\n",
       "         1.7369574], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3nccs3)[C@@H]21': array([ 9.724402  , -1.7307699 ,  7.050681  , ..., -1.3939775 ,\n",
       "         8.079802  ,  0.66700655], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1OC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1OC': array([ 9.797149 , -2.2306657,  6.604954 , ..., -1.4726992,  7.4515347,\n",
       "         1.1697923], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CCCCC3)[C@@H]2N1C(C)=O': array([11.177758 , -2.175496 ,  6.7326827, ..., -1.9216768,  6.673148 ,\n",
       "         1.0638664], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cocn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(Cc3cocn3)[C@@H]21': array([10.064582  , -1.9001404 ,  6.800775  , ..., -1.4716378 ,\n",
       "         7.601176  ,  0.57650363], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)Nc1cc(F)ccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)Nc1cc(F)ccc1F': array([10.654442 , -1.5559162,  6.6651773, ..., -1.104954 ,  7.0487432,\n",
       "         1.7869608], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCCC1': array([10.72372  , -2.6083796,  6.297248 , ..., -2.3733714,  6.8357124,\n",
       "         1.134132 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N1C(=O)c1ccccc1F': array([10.383424 , -1.3262734,  6.552504 , ..., -0.6616633,  7.337194 ,\n",
       "         1.8428382], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2N1Cc1cocn1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2N1Cc1cocn1': array([10.845005  , -1.5135672 ,  6.751176  , ..., -0.69342685,\n",
       "         8.408565  ,  0.97236216], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCC3)N(C(=O)NC(C)C)[C@@H]21': array([10.398628 , -2.2415602,  6.3493676, ..., -1.352684 ,  7.154854 ,\n",
       "         1.1295195], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1nccs1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCOC)[C@@H]2N1Cc1nccs1': array([ 9.69162   , -1.4441214 ,  7.2767115 , ..., -0.88981515,\n",
       "         7.8863482 ,  0.8360186 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCC(F)(F)F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCC(F)(F)F': array([10.486521 , -1.2153109,  6.70715  , ..., -1.7436181,  7.4454927,\n",
       "         1.3644524], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)N(C(=O)C3CCC3)[C@@H]21': array([10.364806 , -1.6286995,  6.6381235, ..., -1.4237039,  7.889064 ,\n",
       "         1.2310171], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC': array([10.454514 , -1.7899654,  6.780533 , ..., -1.6076047,  7.685979 ,\n",
       "         1.2185845], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)N(Cc3cncnc3)[C@@H]21': array([10.111139 , -1.1943618,  6.189093 , ..., -0.8489985,  8.312528 ,\n",
       "         1.6475477], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC': array([10.34278  , -2.4210763,  6.457315 , ..., -2.0738566,  7.1608143,\n",
       "         1.4142458], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)COC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2N1C(=O)COC': array([10.107749  , -1.3225793 ,  6.9542813 , ..., -0.11929515,\n",
       "         7.143144  ,  1.2061288 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3cccc(OC)c3)N[C@@H]21': array([ 9.72969   , -1.9374018 ,  7.2721467 , ..., -1.7576982 ,\n",
       "         6.9063034 ,  0.46521795], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3Cl)N(S(C)(=O)=O)[C@@H]21': array([10.696699 , -1.1673026,  6.085909 , ..., -2.406052 ,  7.748005 ,\n",
       "         1.0502925], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1C.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccn3)[C@@H]2N1C': array([ 9.865862  , -2.799877  ,  6.913972  , ..., -1.7929155 ,\n",
       "         7.381857  ,  0.77698493], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncn3)N(C(=O)NC3CCCC3)[C@@H]21': array([ 9.738083 , -1.8190013,  6.6018796, ..., -0.2729091,  7.3718147,\n",
       "         1.3145258], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21': array([11.834401 , -3.6795142,  2.1530094, ..., -1.6801779,  9.511361 ,\n",
       "        -2.5716407], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1CC': array([10.740758  , -2.8820648 ,  6.6095076 , ..., -0.9472531 ,\n",
       "         7.3642774 ,  0.90444845], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21': array([12.218675 , -3.6418767,  1.9143456, ..., -1.6585785,  9.564097 ,\n",
       "        -2.5254445], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1CC': array([10.517679 , -2.8781037,  6.888103 , ..., -1.5824397,  7.002309 ,\n",
       "         0.8957474], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C(=O)CC.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C(=O)CC': array([12.443715 , -3.5280168,  1.8340306, ..., -2.100247 ,  8.576946 ,\n",
       "        -3.178959 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@@H]21': array([10.166313 , -2.5696213,  6.4803057, ..., -2.0019367,  7.6329117,\n",
       "         1.0273666], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21': array([ 9.907877 , -1.9053016,  6.4766064, ..., -1.0507444,  8.342011 ,\n",
       "         1.882263 ], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)[C@@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)O)[C@@H]2N1S(=O)(=O)c1ccccc1F': array([10.578245 , -1.7175776,  6.3098392, ..., -2.302056 ,  7.48649  ,\n",
       "         0.7370779], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21': array([10.21533  , -2.4288049,  6.8807197, ..., -1.8975629,  7.7367573,\n",
       "         0.7347399], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1': array([10.67496   , -2.4319482 ,  6.944114  , ..., -2.5960858 ,\n",
       "         6.8938503 ,  0.32681024], dtype=float32),\n",
       " 'C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\\\\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1': array([12.277009 , -4.4423013,  1.6634672, ..., -2.6751394,  9.391215 ,\n",
       "        -3.2913368], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)N(C)C)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([10.375539 , -3.092956 ,  6.9253683, ..., -4.030584 ,  4.8816266,\n",
       "         0.8587841], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1': array([10.298697 , -2.5004416,  7.525326 , ..., -3.3774028,  6.1252046,\n",
       "         0.9460523], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([ 9.922985 , -2.671322 ,  7.519043 , ..., -3.024275 ,  6.017899 ,\n",
       "         1.0334938], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3cccc(OC)c3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1': array([10.24255  , -3.0766115,  7.489459 , ..., -2.5984807,  5.8071218,\n",
       "         0.9275474], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3cccc(OC)c3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([10.236723 , -2.7013807,  7.57751  , ..., -2.9822896,  5.832597 ,\n",
       "         0.8815057], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1': array([ 9.879803 , -2.8331754,  7.4632015, ..., -3.181504 ,  5.7363105,\n",
       "         1.159684 ], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([ 9.895166 , -2.5909605,  7.315438 , ..., -3.4713838,  5.5355983,\n",
       "         1.2967892], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccccn3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([ 9.980054 , -2.8495655,  7.4478354, ..., -3.0375834,  5.7482524,\n",
       "         1.2197232], dtype=float32),\n",
       " 'C/C=C/c1cccc(-c2nc(C(=O)NCc3ccncc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1': array([ 9.7029505, -2.9745448,  7.3989644, ..., -2.8705184,  5.7141776,\n",
       "         1.1754631], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2': array([10.206687 , -3.6959171,  7.0840716, ..., -3.332126 ,  4.580183 ,\n",
       "        -0.9556996], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([ 9.646961 , -2.6838756,  7.3660784, ..., -4.1149282,  5.3888206,\n",
       "        -0.1719814], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2': array([ 9.670897 , -3.3874376,  7.319942 , ..., -3.1528456,  4.798714 ,\n",
       "        -0.3302235], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([10.03471   , -3.6125445 ,  7.144837  , ..., -3.591145  ,\n",
       "         5.4426794 ,  0.11965162], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([ 9.666993  , -3.2469218 ,  6.8466763 , ..., -3.8358645 ,\n",
       "         4.6943254 , -0.15416443], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([ 9.596021 , -3.0294917,  7.053014 , ..., -4.140981 ,  5.084115 ,\n",
       "        -0.3092009], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2': array([10.196769 , -3.4205475,  7.10576  , ..., -3.2999542,  4.553734 ,\n",
       "        -0.4679305], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([ 9.569241  , -2.7496483 ,  7.1489153 , ..., -3.918759  ,\n",
       "         5.41587   ,  0.12513053], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2': array([ 9.600359 , -3.3181305,  7.4395647, ..., -3.4872162,  5.14573  ,\n",
       "        -0.4531034], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([10.132326  , -3.1674247 ,  7.4292183 , ..., -3.660607  ,\n",
       "         5.2830563 , -0.19694394], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([ 9.841331 , -3.3626328,  6.9797335, ..., -3.9090765,  5.1007104,\n",
       "        -0.7987129], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([ 9.558229  , -2.867952  ,  7.24821   , ..., -3.8325016 ,\n",
       "         5.1405253 , -0.21001828], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2': array([ 9.962703 , -3.4393857,  7.24506  , ..., -3.4639256,  4.4831667,\n",
       "        -0.7986348], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2': array([10.51286   , -3.9471512 ,  6.979287  , ..., -3.391273  ,\n",
       "         5.1591463 , -0.12388623], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([ 9.670613  , -2.802517  ,  7.2535744 , ..., -4.0488873 ,\n",
       "         5.3058815 , -0.26096386], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2': array([ 9.528615  , -3.3979173 ,  7.431052  , ..., -3.1871037 ,\n",
       "         4.7818785 , -0.16517872], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCC1)O2': array([10.515688  , -4.009173  ,  6.519825  , ..., -3.8533258 ,\n",
       "         4.709446  , -0.66932976], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([ 9.976095  , -3.497637  ,  7.2087297 , ..., -3.2528315 ,\n",
       "         5.1543593 ,  0.11245936], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([ 9.865171  , -3.430292  ,  6.7034445 , ..., -3.6410987 ,\n",
       "         4.576803  , -0.14729393], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([ 9.751319  , -3.3545485 ,  7.1489067 , ..., -4.0526094 ,\n",
       "         5.009291  , -0.15217459], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2': array([10.207666 , -3.5894146,  7.3231907, ..., -3.2638767,  4.784382 ,\n",
       "        -1.0020556], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([ 9.702242  , -2.865218  ,  7.5348334 , ..., -4.04402   ,\n",
       "         5.3725033 , -0.14823067], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2': array([10.845333 , -3.192265 ,  7.029675 , ..., -2.583562 ,  6.285967 ,\n",
       "         1.1331116], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([11.5107765, -2.2153265,  7.582407 , ..., -1.8829598,  5.932168 ,\n",
       "         2.0046544], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([11.226076 , -2.6762142,  6.604503 , ..., -1.9388602,  5.7873783,\n",
       "         1.9345133], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([10.650007 , -2.6609895,  6.5213547, ..., -2.8970156,  6.029349 ,\n",
       "         1.59741  ], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2': array([11.549003  , -2.7365756 ,  7.1312914 , ..., -2.6293821 ,\n",
       "         5.55537   ,  0.71722716], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([10.985926 , -2.1834152,  7.429347 , ..., -2.0605054,  5.6938696,\n",
       "         1.945816 ], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2': array([11.038355 , -2.84041  ,  7.0611463, ..., -2.2338815,  5.968965 ,\n",
       "         0.9884742], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([11.400665 , -2.8595202,  7.545037 , ..., -2.10348  ,  5.8307753,\n",
       "         1.7156668], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([11.357056 , -2.795458 ,  6.4347353, ..., -1.6367121,  5.531226 ,\n",
       "         1.7592683], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([10.744823 , -2.784266 ,  6.713469 , ..., -3.0545006,  6.0505967,\n",
       "         1.2486529], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2': array([11.636168 , -2.9948587,  7.4821553, ..., -2.7370844,  5.7798576,\n",
       "         0.5383387], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([10.908704 , -2.4663706,  7.1374903, ..., -1.7552853,  5.9395843,\n",
       "         2.296548 ], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2': array([10.767475 , -3.165328 ,  7.187192 , ..., -2.5107648,  6.007153 ,\n",
       "         0.6720616], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([11.388383 , -2.3905315,  7.4152937, ..., -1.8570502,  5.8482966,\n",
       "         1.7909534], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([11.019769 , -2.7534559,  6.5132165, ..., -2.2217445,  5.826928 ,\n",
       "         1.5944927], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([10.991225 , -2.7285933,  6.7837114, ..., -2.5449538,  6.31258  ,\n",
       "         1.2270339], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2': array([11.751401  , -2.74243   ,  6.9572077 , ..., -2.4448812 ,\n",
       "         5.6146646 ,  0.68061227], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([10.882145 , -2.2509623,  7.4289007, ..., -1.9757264,  5.859983 ,\n",
       "         1.9491842], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2': array([11.028294 , -2.929023 ,  7.143897 , ..., -2.335471 ,  5.81038  ,\n",
       "         1.0500957], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([11.207412 , -2.6647077,  7.4376416, ..., -2.073432 ,  5.832794 ,\n",
       "         1.7648808], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([10.378993 , -3.2018642,  6.4580383, ..., -2.5573869,  5.650935 ,\n",
       "         1.8936887], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([10.805427 , -2.7280643,  6.6837773, ..., -3.088411 ,  5.949569 ,\n",
       "         1.3082759], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2': array([11.860306 , -2.9889   ,  7.3328876, ..., -2.6928244,  5.7024255,\n",
       "         0.7082851], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2': array([10.669093 , -2.2302399,  7.6478662, ..., -2.199089 ,  5.7521505,\n",
       "         1.9321704], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2': array([10.864231 , -3.8721046,  6.969451 , ..., -2.3873   ,  5.9700255,\n",
       "         0.6768553], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2': array([11.611898 , -2.8932884,  7.7313604, ..., -1.3952316,  5.938781 ,\n",
       "         1.8356926], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2': array([11.121222 , -2.7510045,  6.3172827, ..., -2.1180818,  5.693302 ,\n",
       "         1.8857611], dtype=float32),\n",
       " 'C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2': array([10.830753 , -2.8605623,  6.5225616, ..., -3.0815585,  6.07732  ,\n",
       "         1.7431014], dtype=float32),\n",
       " 'C/C=C1\\\\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2': array([10.803634 , -3.781764 ,  7.0404396, ..., -5.003582 ,  3.7197046,\n",
       "        -0.3812188], dtype=float32),\n",
       " 'C/C=C1\\\\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2': array([10.920818  , -3.67939   ,  7.158942  , ..., -5.1602483 ,\n",
       "         3.7940495 , -0.32782412], dtype=float32),\n",
       " 'C/C=C\\\\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1': array([10.126668 , -3.7174947,  4.999923 , ..., -2.4043946,  6.105216 ,\n",
       "        -2.106255 ], dtype=float32),\n",
       " 'C/C=C\\\\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1': array([ 1.1140780e+01, -1.6541950e+00,  8.9607782e+00, ...,\n",
       "        -2.8897245e+00,  6.6256676e+00,  2.5112629e-03], dtype=float32),\n",
       " 'C1=C(CN2CCOCC2)COc2c1cccc2OCC1CNCCO1': array([10.456784 , -5.309498 ,  6.8821025, ..., -4.04178  ,  4.489885 ,\n",
       "        -1.0483322], dtype=float32),\n",
       " 'C1CCc2nnnn2CC1': array([ 7.8559933, -2.3242733,  4.739765 , ..., -7.6030293,  1.0100579,\n",
       "        -6.0825524], dtype=float32),\n",
       " 'C=C(C)C(=O)Nc1ccc(NC(C)C)cc1': array([ 9.180285  , -4.992957  ,  7.3962293 , ..., -4.7869754 ,\n",
       "         1.91357   , -0.45085627], dtype=float32),\n",
       " 'C=C(C)C1(O)OC(=O)C=C1OC': array([ 7.966989 , -2.9616866,  7.7612762, ..., -5.4466224,  0.5496991,\n",
       "        -4.1605263], dtype=float32),\n",
       " 'C=C(C)C1Cc2c(ccc(C(=O)O)c2O)O1': array([ 9.245077 , -3.6153417,  8.911164 , ..., -4.357055 ,  1.0811938,\n",
       "        -1.0296264], dtype=float32),\n",
       " 'C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1': array([ 9.649579 , -5.215214 ,  7.989819 , ..., -6.011679 ,  4.2681584,\n",
       "        -2.5045238], dtype=float32),\n",
       " 'C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5': array([10.895782  , -3.6718578 ,  6.3441787 , ..., -3.181097  ,\n",
       "         6.059651  ,  0.27653855], dtype=float32),\n",
       " 'C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(C)cc1OC': array([10.420933 , -5.352789 ,  7.0329905, ..., -4.472443 ,  2.9049602,\n",
       "        -1.0733763], dtype=float32),\n",
       " 'C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12': array([12.778568 , -1.9563987,  6.7852316, ..., -4.3633237,  5.2014785,\n",
       "         0.3905455], dtype=float32),\n",
       " 'C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12': array([12.584336  , -3.0976753 ,  5.0688915 , ..., -3.214734  ,\n",
       "         5.2392178 ,  0.32488364], dtype=float32),\n",
       " 'C=C(C)[C@H]1CC=C(C(=O)O)CC1': array([ 9.360696  , -3.338644  ,  8.590848  , ..., -4.4699383 ,\n",
       "         0.52498454, -0.98954093], dtype=float32),\n",
       " 'C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1': array([10.450675 , -4.538242 ,  8.339382 , ..., -5.6019115,  4.259194 ,\n",
       "        -2.6951342], dtype=float32),\n",
       " 'C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O': array([12.042545  , -0.54246163,  6.3372407 , ..., -3.3845782 ,\n",
       "         6.6899147 ,  0.02167875], dtype=float32),\n",
       " 'C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1': array([ 8.1163645, -4.0495305,  8.699858 , ..., -6.2191076,  1.3410763,\n",
       "        -1.4365503], dtype=float32),\n",
       " 'C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl': array([10.1687   , -2.745569 ,  8.310112 , ..., -5.1916246,  1.6687593,\n",
       "        -1.9482778], dtype=float32),\n",
       " 'C=C1/C(=C\\\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O': array([11.294085 , -2.0825326,  5.91976  , ..., -3.0209281,  5.0093055,\n",
       "        -1.5268295], dtype=float32),\n",
       " 'C=C1/C(=C\\\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O': array([12.091753  , -2.118067  ,  5.545467  , ..., -3.3270473 ,\n",
       "         4.539457  , -0.79383034], dtype=float32),\n",
       " 'C=C1C(N)CC2CC1C2(C)C': array([10.439936 , -4.9224033,  4.2519503, ..., -4.33776  ,  1.391332 ,\n",
       "        -2.685864 ], dtype=float32),\n",
       " 'C=C1C([C@]2(C)C(CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](OC=O)[C@H](OC(=O)C(OC(C)=O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)C12O': array([11.209226 , -2.3651292,  3.9108193, ..., -2.1506102,  9.314055 ,\n",
       "        -4.11926  ], dtype=float32),\n",
       " 'C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23': array([ 9.713054 , -3.2074292,  7.3639383, ..., -4.251751 ,  4.618966 ,\n",
       "        -1.4171765], dtype=float32),\n",
       " 'C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC': array([11.199298 , -1.9149659,  8.165903 , ..., -4.736692 ,  5.2360287,\n",
       "        -0.8810883], dtype=float32),\n",
       " 'C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@@]21C': array([11.506533 , -1.3828471,  7.8987265, ..., -4.798487 ,  5.268546 ,\n",
       "        -1.3557426], dtype=float32),\n",
       " 'C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C': array([11.428866 , -1.6198386,  7.827221 , ..., -4.807637 ,  5.2995543,\n",
       "        -1.1001459], dtype=float32),\n",
       " 'C=C1CCC(C2CC(=O)OC2=O)C(=O)CCC2C1CC2(C)C': array([ 9.664764 , -2.0637956,  7.5196433, ..., -6.193516 ,  3.1043632,\n",
       "        -2.181166 ], dtype=float32),\n",
       " 'C=C1CCC2C(CC2(C)C)C(=C)CC/C1=N/O': array([ 9.669827  , -3.1788673 ,  6.70213   , ..., -1.7698876 ,\n",
       "         4.2302456 , -0.45023084], dtype=float32),\n",
       " 'C=C1CCC2C(CC2(C)C)C(=O)CCC1O': array([ 9.626567 , -2.482307 ,  6.275992 , ..., -5.278607 ,  2.0388157,\n",
       "        -1.1949182], dtype=float32),\n",
       " 'C=C1CC[C@H](O)C/C1=C/C=C1\\\\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12': array([11.825593  , -1.8853916 ,  5.6883936 , ..., -3.1217213 ,\n",
       "         4.622854  , -0.59710646], dtype=float32),\n",
       " 'C=C1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H]([C@H](OO)c2ccc[nH]2)[C@](C)(C(C)C)[C@@]14C': array([10.865935 , -1.6456261,  5.894669 , ..., -2.3267639,  6.994187 ,\n",
       "        -1.3200221], dtype=float32),\n",
       " 'C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1': array([ 8.562934 , -3.603887 ,  7.563385 , ..., -8.050577 ,  3.9428222,\n",
       "        -3.3892493], dtype=float32),\n",
       " 'C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C': array([11.882756 , -1.2995573,  7.8411827, ..., -4.8733845,  5.437399 ,\n",
       "        -0.8352324], dtype=float32),\n",
       " 'C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)C12': array([10.665737 , -2.0272856,  6.9623623, ..., -4.1558647,  4.3490524,\n",
       "        -0.3793679], dtype=float32),\n",
       " 'C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12': array([10.723386  , -2.5990891 ,  7.7943377 , ..., -3.898935  ,\n",
       "         4.5509024 , -0.67062646], dtype=float32),\n",
       " 'C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\\\O)c3csc(N)n3)[C@H]2SC1': array([11.309391  , -0.8499056 ,  9.733692  , ..., -2.406223  ,\n",
       "         6.539924  ,  0.12549257], dtype=float32),\n",
       " 'C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1': array([11.46176   , -0.50955474,  9.885848  , ..., -0.8194976 ,\n",
       "         6.8580227 ,  0.7460506 ], dtype=float32),\n",
       " 'C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O': array([11.822191 , -2.4412286,  8.221158 , ..., -3.2316046,  3.8760204,\n",
       "         0.6297078], dtype=float32),\n",
       " 'C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1': array([10.7749   , -4.078489 ,  7.135317 , ..., -1.8823584,  5.9599066,\n",
       "         1.7502522], dtype=float32),\n",
       " 'C=CCN1C(=O)/C(=C2\\\\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21': array([11.336209 , -4.056903 ,  7.506955 , ..., -4.9065223,  5.9917355,\n",
       "         1.508178 ], dtype=float32),\n",
       " 'C=CCN1C(=O)/C(=C\\\\c2ccco2)C(C(=O)OC)=C1C': array([ 9.936805 , -3.6441336,  8.369957 , ..., -3.0135372,  5.3893957,\n",
       "        -1.3475982], dtype=float32),\n",
       " 'C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(CC)CC)cc2)C1=O': array([10.509243 , -3.8612492,  8.126013 , ..., -2.5620854,  5.3497653,\n",
       "         1.4417286], dtype=float32),\n",
       " 'C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5': array([10.46334   , -4.325258  ,  4.4872575 , ..., -1.8305447 ,\n",
       "         7.36209   , -0.04407936], dtype=float32),\n",
       " 'C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1': array([ 9.614024  , -4.944578  ,  7.320114  , ..., -6.617311  ,\n",
       "         6.8854337 , -0.92652786], dtype=float32),\n",
       " 'C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5': array([11.90831  , -3.0070496,  7.800891 , ..., -3.931143 ,  6.1431394,\n",
       "        -0.7711928], dtype=float32),\n",
       " 'C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1': array([12.318511 , -4.7001486,  7.553719 , ..., -5.927542 ,  6.4681406,\n",
       "         2.1434019], dtype=float32),\n",
       " 'C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1': array([11.684397 , -3.6119275,  7.2471666, ..., -4.560197 ,  6.506157 ,\n",
       "         0.9403774], dtype=float32),\n",
       " 'C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1': array([11.10172   , -4.495281  ,  7.3585835 , ..., -4.212864  ,\n",
       "         7.046651  ,  0.13311273], dtype=float32),\n",
       " 'C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3': array([11.544467  , -4.5765195 ,  7.433084  , ..., -4.147209  ,\n",
       "         5.720144  , -0.45878068], dtype=float32),\n",
       " 'C=CCN1CCc2nc(N)sc2CC1': array([10.495543 , -3.442569 ,  7.376371 , ..., -2.3545787,  6.50406  ,\n",
       "         2.1026533], dtype=float32),\n",
       " 'C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C': array([12.017105 , -5.3948274,  6.6573167, ..., -3.8662837,  6.0444336,\n",
       "         1.8169498], dtype=float32),\n",
       " 'C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C': array([12.212218 , -3.7519867,  6.962726 , ..., -2.1589172,  6.227038 ,\n",
       "         2.6049256], dtype=float32),\n",
       " 'C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C': array([ 9.964712 , -5.6505027,  3.791334 , ..., -2.348331 ,  6.8808465,\n",
       "        -0.445861 ], dtype=float32),\n",
       " 'C=CCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1': array([11.437437  , -3.9780126 ,  8.901607  , ..., -4.98129   ,\n",
       "         5.913912  ,  0.68137497], dtype=float32),\n",
       " 'C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12': array([10.551167 , -2.2030995,  7.103814 , ..., -4.449624 ,  5.016834 ,\n",
       "         1.4533898], dtype=float32),\n",
       " 'C=CCNc1[nH]cnc2c3ccccc3nc1-2': array([ 8.358757 , -3.2020006,  6.593708 , ..., -3.1769104,  5.9556136,\n",
       "         0.8461092], dtype=float32),\n",
       " 'C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N': array([ 9.945966 , -3.297772 ,  7.983587 , ..., -3.1865144,  5.5031533,\n",
       "         1.4141458], dtype=float32),\n",
       " 'C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1': array([11.181635  , -1.5300457 ,  8.520895  , ..., -2.490961  ,\n",
       "         6.4809885 ,  0.36327243], dtype=float32),\n",
       " 'C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl': array([10.520386 , -2.3477695,  6.4310536, ..., -6.8965287,  7.095423 ,\n",
       "        -1.3838942], dtype=float32),\n",
       " 'C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C': array([10.378338 , -3.9662032,  7.9614377, ..., -2.363454 ,  6.082144 ,\n",
       "         1.229886 ], dtype=float32),\n",
       " 'C=CCOc1ccccc1OCC(O)CNC(C)C': array([10.428946 , -3.8689122,  6.8793573, ..., -3.1339474,  4.9699326,\n",
       "        -1.0075871], dtype=float32),\n",
       " 'C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1': array([12.259708 , -2.2466235,  7.0702944, ..., -4.484861 ,  4.735306 ,\n",
       "         1.3500903], dtype=float32),\n",
       " 'C=CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1': array([11.479841 , -3.66578  ,  6.5871377, ..., -4.9569235,  7.0852838,\n",
       "         1.6690153], dtype=float32),\n",
       " 'C=CCc1cccc(C=NNC(=O)CCCNc2ccc(C)cc2)c1O': array([ 9.604687 , -3.0594523,  8.717317 , ..., -3.5401282,  7.169157 ,\n",
       "         1.202102 ], dtype=float32),\n",
       " 'C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O': array([ 9.678148 , -3.5384712,  8.498841 , ..., -2.3320637,  7.430483 ,\n",
       "         0.9766492], dtype=float32),\n",
       " 'C=CCc1ccccc1OCC(O)CNC(C)C': array([10.001587  , -3.9313004 ,  6.9618325 , ..., -3.774765  ,\n",
       "         4.664268  , -0.95323783], dtype=float32),\n",
       " 'C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21': array([10.87486  , -4.3778553,  7.302969 , ..., -2.077968 ,  5.9816422,\n",
       "         2.1373234], dtype=float32),\n",
       " 'C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21': array([10.960405 , -1.492207 ,  8.629826 , ..., -3.5180206,  4.3427224,\n",
       "        -1.5816523], dtype=float32),\n",
       " 'C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1': array([ 9.523581 , -4.1463127,  8.011173 , ..., -4.2042255,  5.563394 ,\n",
       "         0.7968849], dtype=float32),\n",
       " 'C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21': array([ 8.445995  , -3.741509  ,  8.145914  , ..., -2.1250348 ,\n",
       "         6.5620227 ,  0.73929596], dtype=float32),\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1': array([10.886433 , -3.272775 ,  7.55064  , ..., -1.6741201,  6.8943214,\n",
       "         2.088182 ], dtype=float32),\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1': array([10.433687 , -3.0646684,  8.206066 , ..., -2.34623  ,  7.1545796,\n",
       "         1.8106446], dtype=float32),\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1': array([10.984171 , -1.8013654,  7.5378585, ..., -2.3902755,  7.536466 ,\n",
       "         1.7468624], dtype=float32),\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1': array([10.850413 , -2.9838772,  8.021016 , ..., -1.9130605,  7.2326655,\n",
       "         1.8680749], dtype=float32),\n",
       " 'C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC': array([11.09118  , -2.7316968,  8.115139 , ..., -1.7145462,  7.351129 ,\n",
       "         1.3549948], dtype=float32),\n",
       " 'C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccc(Cl)cc2c1=O': array([10.594294 , -2.818685 ,  7.142482 , ..., -4.0597997,  6.784224 ,\n",
       "         2.0957994], dtype=float32),\n",
       " 'C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CCCN3CCN(C)CC3)[C@@]2(C)O1': array([11.337277 , -3.9691892,  3.0078032, ..., -2.595874 ,  8.080921 ,\n",
       "        -2.3466353], dtype=float32),\n",
       " 'C=C[C@@]12CN(C)[C@H]3[C@H]1[C@@]1(C(=O)Nc4ccccc41)C1CC2[C@@H]3CO1': array([11.645533  , -2.92682   ,  6.3221126 , ..., -4.1316466 ,\n",
       "         5.754151  , -0.75738007], dtype=float32),\n",
       " 'C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12': array([11.908075  , -4.526826  ,  6.7864084 , ..., -3.8546295 ,\n",
       "         5.571515  ,  0.08125967], dtype=float32),\n",
       " 'CC#CCOC(=O)C1=CCCN(C)C1': array([ 9.348352 , -4.1087747,  7.3225384, ..., -4.851381 ,  2.3718357,\n",
       "        -2.8801615], dtype=float32),\n",
       " 'CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3': array([10.998839  , -3.393907  ,  7.393355  , ..., -3.4851468 ,\n",
       "         4.047865  ,  0.48809302], dtype=float32),\n",
       " 'CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C': array([12.2155905, -3.4711065,  6.752485 , ..., -4.308654 ,  5.7973146,\n",
       "         1.070216 ], dtype=float32),\n",
       " 'CC(/C=C/c1ccc(OCc2ccccc2)cc1)=NO': array([ 8.995276 , -4.1088867,  8.101604 , ..., -3.6589456,  5.4345746,\n",
       "         0.0559929], dtype=float32),\n",
       " 'CC(/C=C/c1ccco1)=NNC(=O)c1cc(Cl)ccc1O': array([ 9.2525   , -3.6650674,  7.7121572, ..., -4.3024745,  5.5493646,\n",
       "         0.0775618], dtype=float32),\n",
       " 'CC(/C=C1\\\\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\\\\c1ccccc1': array([11.216543 , -1.2479029,  8.929419 , ..., -2.9639068,  7.2090955,\n",
       "         2.9328544], dtype=float32),\n",
       " 'CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1': array([10.183437 , -2.934424 ,  7.437414 , ..., -2.133043 ,  6.58208  ,\n",
       "         0.7840403], dtype=float32),\n",
       " 'CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C': array([11.026254 , -3.77935  ,  7.435525 , ..., -5.9944954,  5.2678237,\n",
       "         0.5850724], dtype=float32),\n",
       " 'CC(=N)C(C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1': array([10.577708 , -2.4198387,  7.7794747, ..., -2.2170095,  7.1513033,\n",
       "         0.7164003], dtype=float32),\n",
       " 'CC(=NNC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1': array([ 9.898222  , -3.930631  ,  8.323142  , ..., -4.185028  ,\n",
       "         5.1930804 , -0.28362286], dtype=float32),\n",
       " 'CC(=NNC(=O)Cc1cc(O)[nH]n1)c1ccc([N+](=O)[O-])cc1': array([ 8.958045  , -2.7098012 ,  8.491975  , ..., -5.055416  ,\n",
       "         5.592794  , -0.81750745], dtype=float32),\n",
       " 'CC(=NNC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1': array([ 9.271229 , -3.8002005,  7.9634833, ..., -5.561914 ,  4.536138 ,\n",
       "         0.282583 ], dtype=float32),\n",
       " 'CC(=NNC(=O)c1cc(Br)ccc1O)c1cccs1': array([ 9.176742 , -3.4741402,  8.322599 , ..., -4.3168716,  4.5193086,\n",
       "         1.9049678], dtype=float32),\n",
       " 'CC(=NNC(=O)c1cc(C)[nH]n1)c1cccs1': array([ 8.553426  , -3.8157086 ,  8.540095  , ..., -4.404464  ,\n",
       "         4.954266  , -0.11482722], dtype=float32),\n",
       " 'CC(=NNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O': array([ 9.391335  , -4.7247653 ,  8.429784  , ..., -3.305692  ,\n",
       "         6.7566094 ,  0.83149016], dtype=float32),\n",
       " 'CC(=NNC(=O)c1ccncc1)c1cccs1': array([ 8.7631035, -3.5680065,  8.7704935, ..., -4.400618 ,  4.927955 ,\n",
       "        -0.291139 ], dtype=float32),\n",
       " 'CC(=NNC(=O)c1ccoc1C)c1cccnc1': array([ 9.424532  , -4.268866  ,  8.762385  , ..., -4.692052  ,\n",
       "         4.639027  , -0.39558032], dtype=float32),\n",
       " 'CC(=NNc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1': array([ 9.583725 , -3.2255776,  7.980684 , ..., -4.2265363,  6.2671695,\n",
       "         0.4417711], dtype=float32),\n",
       " 'CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1': array([ 9.231851 , -4.309591 ,  7.562966 , ..., -4.628    ,  6.351066 ,\n",
       "        -0.8125399], dtype=float32),\n",
       " 'CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1': array([ 7.7748013, -3.451007 ,  7.5848837, ..., -2.9408722,  7.1997848,\n",
       "         1.639581 ], dtype=float32),\n",
       " 'CC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C': array([ 9.650139 , -4.086257 ,  8.386252 , ..., -3.6102073,  5.765668 ,\n",
       "         0.9718617], dtype=float32),\n",
       " 'CC(=O)/C(=C\\\\c1ccccc1)CC(=O)O': array([ 8.380048 , -2.2049873,  8.515598 , ..., -5.4875426,  2.6186829,\n",
       "        -2.4816613], dtype=float32),\n",
       " 'CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O': array([10.324504 , -2.6621978,  7.927787 , ..., -2.5065675,  4.999422 ,\n",
       "         0.5889586], dtype=float32),\n",
       " 'CC(=O)/C=C/c1ccc2ccccc2n1': array([ 8.948568  , -4.446346  ,  7.9779167 , ..., -5.9337773 ,\n",
       "         3.7224665 , -0.09259361], dtype=float32),\n",
       " 'CC(=O)/C=C\\\\[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O': array([11.764578 , -2.9511628,  7.2593265, ..., -4.448105 ,  3.4689212,\n",
       "        -0.4755996], dtype=float32),\n",
       " 'CC(=O)C(=NNc1cccc(Cl)c1)N1CCOCC1': array([ 9.274937 , -3.1493704,  7.8451033, ..., -4.5760555,  4.572122 ,\n",
       "         0.0780347], dtype=float32),\n",
       " 'CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br': array([10.552207  , -2.908162  ,  6.6335745 , ..., -7.01143   ,\n",
       "         4.0630035 , -0.67644995], dtype=float32),\n",
       " 'CC(=O)C(C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1': array([ 9.914965 , -2.8348212,  8.356069 , ..., -3.8534493,  3.1175487,\n",
       "        -0.9534067], dtype=float32),\n",
       " 'CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]': array([ 8.915159 , -2.720806 ,  7.587533 , ..., -6.6098666,  4.3311615,\n",
       "        -2.7118177], dtype=float32),\n",
       " 'CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O': array([11.200693 , -3.2387323,  6.824372 , ..., -4.4957004,  4.9249187,\n",
       "        -0.5706333], dtype=float32),\n",
       " 'CC(=O)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C': array([12.568568 , -2.7219963,  6.7091794, ..., -6.44277  ,  4.9806576,\n",
       "        -0.3963741], dtype=float32),\n",
       " 'CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O': array([11.17547   , -3.876939  ,  7.724689  , ..., -5.3377914 ,\n",
       "         5.079508  , -0.86520004], dtype=float32),\n",
       " 'CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O': array([ 9.741021 , -3.640575 ,  7.8813076, ..., -6.927604 ,  6.009123 ,\n",
       "        -2.1347713], dtype=float32),\n",
       " 'CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O': array([10.417682 , -3.9651334,  6.8953133, ..., -5.9505024,  4.693109 ,\n",
       "        -1.7219224], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.395788 , -4.4320154,  4.108021 , ..., -1.6584625,  7.8009477,\n",
       "        -1.6190188], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.543927 , -4.1971545,  3.8744404, ..., -1.6218444,  7.8893204,\n",
       "        -1.3922777], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C': array([10.19962  , -4.564817 ,  4.499949 , ..., -1.451535 ,  7.922548 ,\n",
       "        -1.2866989], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.3518   , -3.4276497,  7.3031363, ..., -3.6276283,  6.3538785,\n",
       "         0.4932629], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.553924  , -3.4123921 ,  6.9345484 , ..., -3.6889625 ,\n",
       "         6.65595   ,  0.83965504], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.037099 , -3.6056626,  7.316592 , ..., -3.9735432,  6.0696545,\n",
       "         0.7901642], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.208842 , -3.5421119,  6.9831653, ..., -3.8468971,  6.3178105,\n",
       "         0.59138  ], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.73661  , -2.3156078,  6.3973675, ..., -2.9644148,  5.494095 ,\n",
       "         1.6797428], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([11.180156 , -2.60108  ,  6.2143774, ..., -3.1498373,  5.147524 ,\n",
       "         1.6570889], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([10.594492 , -2.3489087,  6.321994 , ..., -2.9025097,  5.546686 ,\n",
       "         1.6671656], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([11.027486 , -2.60885  ,  6.5006957, ..., -3.1419375,  5.5070267,\n",
       "         1.6514118], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.214368  , -2.540187  ,  7.0298467 , ..., -3.0709677 ,\n",
       "         5.664415  ,  0.84221005], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.299627 , -2.745907 ,  6.732063 , ..., -3.0215123,  5.894669 ,\n",
       "         1.2495022], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.240204 , -2.507968 ,  7.089496 , ..., -3.1061592,  5.6776037,\n",
       "         0.8027921], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.203821 , -2.7651327,  6.7645807, ..., -3.0556495,  5.945922 ,\n",
       "         1.0991838], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.633366 , -4.137837 ,  4.047968 , ..., -1.8814768,  8.126908 ,\n",
       "        -1.6315548], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.523064 , -4.1853433,  4.348268 , ..., -1.8497125,  8.053007 ,\n",
       "        -1.5219293], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.367327 , -3.9034507,  3.9318712, ..., -2.051407 ,  8.208955 ,\n",
       "        -1.6012421], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C': array([11.961256 , -2.9564302,  6.688867 , ..., -3.4912746,  6.640068 ,\n",
       "         0.7440669], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.083784  , -3.1297665 ,  7.2561903 , ..., -3.9493692 ,\n",
       "         6.4316397 , -0.09100288], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.125514 , -3.4352443,  7.2358108, ..., -4.1560445,  6.356112 ,\n",
       "        -0.2590658], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.927394  , -3.2226667 ,  7.8037615 , ..., -4.274017  ,\n",
       "         6.2622414 ,  0.14451408], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.714874  , -2.4960885 ,  6.5997276 , ..., -4.7413473 ,\n",
       "         5.57246   , -0.12674206], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([ 1.0737625e+01, -3.2497611e+00,  6.2848649e+00, ...,\n",
       "        -4.8497148e+00,  5.3767676e+00, -9.5382333e-03], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([10.535372  , -3.0983949 ,  6.4003406 , ..., -4.7728143 ,\n",
       "         5.3145323 , -0.16273242], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([10.359471  , -2.85248   ,  6.833022  , ..., -4.883541  ,\n",
       "         5.7483687 ,  0.29421687], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.287156  , -2.6220336 ,  7.109134  , ..., -4.0538344 ,\n",
       "         5.900163  , -0.14786941], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.980079  , -2.8695564 ,  6.952514  , ..., -3.9289906 ,\n",
       "         5.9589157 , -0.36591074], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.971948 , -2.801695 ,  7.282492 , ..., -3.8942184,  6.0565753,\n",
       "        -0.2805171], dtype=float32),\n",
       " 'CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.90696  , -2.7535574,  7.4476404, ..., -4.0219383,  5.6648974,\n",
       "        -0.2685103], dtype=float32),\n",
       " 'CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1': array([ 9.384135 , -4.7495804,  7.2671423, ..., -4.2296658,  5.0793633,\n",
       "         2.2855773], dtype=float32),\n",
       " 'CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I': array([11.488342 , -4.199932 ,  7.1175203, ..., -6.876645 ,  5.29609  ,\n",
       "        -1.5109615], dtype=float32),\n",
       " 'CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN': array([12.070058 , -2.5581968,  4.4879208, ..., -1.4107836,  7.2959876,\n",
       "        -4.048738 ], dtype=float32),\n",
       " 'CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O': array([10.824601 , -3.1239705,  8.464563 , ..., -4.8654294,  4.002693 ,\n",
       "        -1.4051764], dtype=float32),\n",
       " 'CC(=O)N(OCc1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O': array([11.130815 , -3.728086 ,  8.376816 , ..., -4.9584737,  6.0978947,\n",
       "        -0.9135805], dtype=float32),\n",
       " 'CC(=O)N/N=C(\\\\C)c1ccc(NC(=O)C2CC2)cc1': array([ 9.841667  , -3.7906225 ,  8.480017  , ..., -4.108795  ,\n",
       "         3.2956233 ,  0.71543443], dtype=float32),\n",
       " 'CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1': array([10.327506 , -3.8924575,  7.4813128, ..., -3.6111526,  5.239157 ,\n",
       "         1.2993999], dtype=float32),\n",
       " 'CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1': array([11.318972 , -2.0146663,  6.8919997, ..., -3.6505592,  6.3970623,\n",
       "         1.3295094], dtype=float32),\n",
       " 'CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21': array([ 9.067483 , -2.4128547,  6.8167233, ..., -6.964714 ,  4.539455 ,\n",
       "        -1.897341 ], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@@]21C(C)=O': array([12.64337   , -2.5036407 ,  6.410858  , ..., -3.534697  ,\n",
       "         4.653044  ,  0.73976517], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO': array([12.509593 , -3.0606904,  6.7695937, ..., -3.0047898,  6.393346 ,\n",
       "         1.1585426], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO': array([10.891986 , -2.717768 ,  7.038812 , ..., -3.589186 ,  6.0481496,\n",
       "         0.8151755], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO': array([12.169676 , -2.6065574,  7.1778626, ..., -3.1421084,  5.259526 ,\n",
       "         1.1587977], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO': array([12.408661 , -2.510234 ,  7.3029523, ..., -2.782062 ,  5.4074087,\n",
       "         0.9313798], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO': array([11.752853  , -3.0890636 ,  7.512267  , ..., -3.686916  ,\n",
       "         4.1714387 , -0.29375213], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCCN(C)C': array([11.93982  , -2.538303 ,  6.705402 , ..., -3.0504363,  5.6061053,\n",
       "         0.7181945], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1': array([11.751177 , -2.875772 ,  7.0326023, ..., -3.132168 ,  6.344722 ,\n",
       "         1.1932722], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl': array([11.849922  , -1.8111798 ,  6.819953  , ..., -3.0929809 ,\n",
       "         6.229856  , -0.05023921], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1': array([11.027623 , -2.0297396,  7.1353564, ..., -2.7223043,  6.7298484,\n",
       "         0.7033807], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C': array([11.119458 , -2.6220107,  7.081282 , ..., -3.7582524,  5.945025 ,\n",
       "         0.8625802], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1': array([11.66379  , -2.7702878,  7.0156183, ..., -3.1370955,  5.9082894,\n",
       "         0.6620777], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1': array([11.220577 , -3.5011137,  4.156023 , ..., -1.8562833,  6.5694246,\n",
       "        -1.6405413], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1': array([10.984824 , -3.562925 ,  4.642987 , ..., -2.123743 ,  6.574983 ,\n",
       "        -1.4265592], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1F': array([11.451544  , -2.534903  ,  7.3340526 , ..., -3.4907877 ,\n",
       "         5.23481   , -0.05556959], dtype=float32),\n",
       " 'CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1': array([12.107848 , -2.9190903,  7.3429976, ..., -3.9720163,  4.4898577,\n",
       "        -0.0515871], dtype=float32),\n",
       " 'CC(=O)N1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21': array([12.406814 , -2.342681 ,  6.9333544, ..., -1.7354505,  5.605431 ,\n",
       "         1.8138121], dtype=float32),\n",
       " 'CC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]21': array([11.093415 , -3.1717663,  4.435419 , ..., -2.3003223,  7.182171 ,\n",
       "        -1.2734373], dtype=float32),\n",
       " 'CC(=O)N1[C@H](C(=O)NCc2ccccc2F)[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]21': array([11.506464  , -2.6148324 ,  7.1001205 , ..., -3.062343  ,\n",
       "         5.5541625 ,  0.08768678], dtype=float32),\n",
       " 'CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21': array([11.6257105 , -3.0834112 ,  6.8100038 , ..., -2.9754052 ,\n",
       "         5.7822914 ,  0.61140215], dtype=float32),\n",
       " 'CC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21': array([11.020177 , -1.4581401,  7.411911 , ..., -1.5764879,  6.8130493,\n",
       "         1.880396 ], dtype=float32),\n",
       " 'CC(=O)N=c1sc(S(N)(=O)=O)nn1C': array([11.1528845, -1.1099087,  8.427419 , ..., -6.7102203,  2.7086456,\n",
       "        -2.357177 ], dtype=float32),\n",
       " 'CC(=O)NC(=N)Nc1nc2cc(C)ccc2o1': array([ 9.296264 , -3.910737 ,  8.533781 , ..., -4.0594735,  4.1252337,\n",
       "         0.9226295], dtype=float32),\n",
       " 'CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1': array([ 8.795041 , -2.9782088,  8.07742  , ..., -2.5972028,  4.908808 ,\n",
       "         3.5468655], dtype=float32),\n",
       " 'CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1': array([11.987998 , -2.1825914,  8.370248 , ..., -2.671478 ,  6.0421166,\n",
       "         1.3615234], dtype=float32),\n",
       " 'CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12': array([ 9.777167 , -4.307636 ,  7.511586 , ..., -4.574566 ,  5.272949 ,\n",
       "         0.7287521], dtype=float32),\n",
       " 'CC(=O)NCCc1c[nH]c2ccc(O)cc12': array([ 9.533373 , -2.7493894,  7.730709 , ..., -2.8161135,  4.2186127,\n",
       "         0.3937556], dtype=float32),\n",
       " 'CC(=O)NCCc1c[nH]c2ccccc12': array([ 8.850785 , -3.278021 ,  7.514563 , ..., -4.7564697,  3.1519046,\n",
       "        -0.6221837], dtype=float32),\n",
       " 'CC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1': array([10.150559  , -3.317194  ,  6.339719  , ..., -3.9045906 ,\n",
       "         4.5811677 ,  0.26396155], dtype=float32),\n",
       " 'CC(=O)NN=Cc1c(C)nn(-c2ccccc2)c1O': array([ 8.719038  , -3.3624682 ,  8.950336  , ..., -3.3072038 ,\n",
       "         5.669252  , -0.23292446], dtype=float32),\n",
       " 'CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21': array([10.524695  , -3.247177  ,  8.305955  , ..., -3.9469225 ,\n",
       "         5.232314  ,  0.16154248], dtype=float32),\n",
       " 'CC(=O)NS(=O)(=O)c1ccc(N)cc1': array([ 9.46505  , -3.954046 ,  6.9707294, ..., -6.258802 ,  2.1109614,\n",
       "        -1.1939163], dtype=float32),\n",
       " 'CC(=O)N[C@@H](CC(C)C)C(=O)O': array([ 9.876802 , -1.8678554,  7.478294 , ..., -2.9566228,  1.1272479,\n",
       "        -2.0865073], dtype=float32),\n",
       " 'CC(=O)N[C@@H](CSC/C=C(\\\\C)CC/C=C(\\\\C)CC/C=C(\\\\C)CCC=C(C)C)C(=O)O': array([10.389637  , -0.45475256,  7.4210954 , ...,  0.38174626,\n",
       "         6.5691934 ,  2.5516448 ], dtype=float32),\n",
       " 'CC(=O)N[C@@H](CSC/C=C(\\\\C)CCC=C(C)C)C(=O)O': array([10.622885 , -1.4696186,  7.54201  , ..., -1.4111044,  5.1850204,\n",
       "         1.9819055], dtype=float32),\n",
       " 'CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O': array([ 9.823801  , -2.2304335 ,  8.357095  , ..., -2.5937557 ,\n",
       "         4.467006  , -0.34023383], dtype=float32),\n",
       " 'CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O': array([ 9.722212 , -2.4182205,  8.070578 , ..., -3.1135857,  3.715457 ,\n",
       "        -0.7357271], dtype=float32),\n",
       " 'CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO': array([11.386804  , -2.1396568 ,  7.7976384 , ..., -3.5884457 ,\n",
       "         3.8593204 , -0.21570456], dtype=float32),\n",
       " 'CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO': array([10.821369 , -2.2344794,  7.6332145, ..., -3.024718 ,  4.2110324,\n",
       "        -0.8807794], dtype=float32),\n",
       " 'CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO': array([11.54574  , -2.005838 ,  8.084249 , ..., -4.136233 ,  4.2300467,\n",
       "        -0.5025665], dtype=float32),\n",
       " 'CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO': array([11.626317 , -1.7816544,  7.5866833, ..., -3.508153 ,  3.898137 ,\n",
       "        -0.4345751], dtype=float32),\n",
       " 'CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO': array([11.154885  , -1.737588  ,  7.802318  , ..., -3.859403  ,\n",
       "         3.7449596 , -0.17006016], dtype=float32),\n",
       " 'CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO': array([10.9514885, -1.6095431,  7.9186378, ..., -3.6924927,  3.8078542,\n",
       "        -0.3189041], dtype=float32),\n",
       " 'CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO': array([10.62543  , -2.5595493,  6.9013834, ..., -3.606682 ,  2.7904356,\n",
       "        -1.0071033], dtype=float32),\n",
       " 'CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO': array([10.620272 , -2.642318 ,  6.967907 , ..., -3.5798528,  3.064461 ,\n",
       "        -1.1807376], dtype=float32),\n",
       " 'CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I': array([11.743097 , -4.10607  ,  7.787094 , ..., -5.0413475,  4.686189 ,\n",
       "        -1.3086764], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(-c2csc(NN=C(C)c3ccccc3)n2)cc1': array([ 8.542469  , -3.9989953 ,  8.002711  , ..., -3.2216327 ,\n",
       "         4.665105  ,  0.75188214], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1': array([ 9.794947  , -4.378067  ,  7.5126357 , ..., -4.3621025 ,\n",
       "         3.104201  ,  0.04213262], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(/C=N/NC(=O)CC2CCCCC2)cc1': array([ 9.283248  , -4.305361  ,  8.079472  , ..., -4.634796  ,\n",
       "         3.7438161 ,  0.29262447], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1': array([ 9.021433 , -5.3561597,  7.9999633, ..., -5.0998225,  2.3475778,\n",
       "         0.2903527], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(C(S)=NCc2ccco2)cc1': array([ 8.739548  , -4.7744045 ,  8.683897  , ..., -3.093531  ,\n",
       "         4.025605  ,  0.33853376], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1': array([ 9.130324  , -3.8811517 ,  7.8676333 , ..., -5.2096076 ,\n",
       "         5.774729  , -0.33325306], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1': array([ 9.008513  , -4.203743  ,  8.133705  , ..., -5.1680803 ,\n",
       "         2.6870725 ,  0.21937692], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(=O)C32)cc1': array([ 9.70043   , -4.0199575 ,  6.8148932 , ..., -4.408688  ,\n",
       "         4.1513586 ,  0.70235986], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(O)cc1': array([ 8.451491  , -4.234444  ,  7.9380236 , ..., -5.445299  ,\n",
       "         0.6616261 , -0.59747887], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1': array([ 9.943484 , -3.418014 ,  6.8811255, ..., -3.612062 ,  4.6866474,\n",
       "         1.4852991], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1': array([ 9.355832 , -4.451073 ,  6.605753 , ..., -3.9406016,  2.77417  ,\n",
       "        -1.0244839], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1': array([ 9.489118 , -3.8787277,  7.1959333, ..., -4.7468443,  2.8385084,\n",
       "         0.1415922], dtype=float32),\n",
       " 'CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1': array([ 8.595888 , -3.4807804,  7.859883 , ..., -2.6609826,  5.017267 ,\n",
       "         1.1942382], dtype=float32),\n",
       " 'CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1': array([ 7.959423 , -5.1804953,  7.0006595, ..., -6.06849  ,  2.6811683,\n",
       "        -0.6256038], dtype=float32),\n",
       " 'CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1': array([ 9.63376  , -4.7627487,  7.9775105, ..., -4.684458 ,  2.1125653,\n",
       "         1.2768713], dtype=float32),\n",
       " 'CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1': array([ 9.460877 , -3.1076071,  8.0314245, ..., -2.893984 ,  4.972197 ,\n",
       "         1.4899613], dtype=float32),\n",
       " 'CC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1': array([ 9.410035  , -5.188158  ,  7.072429  , ..., -4.208998  ,\n",
       "         2.1044674 ,  0.95210826], dtype=float32),\n",
       " 'CC(=O)Nc1cccc(O)c1': array([ 8.273241  , -4.334179  ,  7.578901  , ..., -5.264014  ,\n",
       "         0.53968394, -0.85865957], dtype=float32),\n",
       " 'CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12': array([ 8.8916855 , -5.242193  ,  7.120215  , ..., -5.940008  ,\n",
       "         2.0170145 , -0.35415035], dtype=float32),\n",
       " 'CC(=O)Nc1nnc(S(N)(=O)=O)s1': array([ 9.588355 , -2.5098372,  7.8369465, ..., -8.3734045,  1.1074133,\n",
       "        -4.0013456], dtype=float32),\n",
       " 'CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C': array([10.9056   , -3.710214 ,  4.2556643, ..., -2.8461711,  8.506985 ,\n",
       "        -3.9983513], dtype=float32),\n",
       " 'CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C': array([11.0354805 , -3.1780622 ,  7.9392376 , ..., -4.5907154 ,\n",
       "         3.300801  ,  0.21795869], dtype=float32),\n",
       " 'CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1': array([11.635376 , -1.4773655,  8.079917 , ..., -4.262626 ,  4.663897 ,\n",
       "        -0.7923236], dtype=float32),\n",
       " 'CC(=O)OC1CN2CCC1CC2': array([ 9.015537 , -4.368307 ,  6.3587594, ..., -6.5126195,  0.8658131,\n",
       "        -4.2374268], dtype=float32),\n",
       " 'CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2': array([ 9.623326 , -4.4937124,  8.318362 , ..., -3.9884846,  1.9526434,\n",
       "        -1.5431371], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C(=O)C[C@@]21C': array([11.429519 , -1.0293564,  7.9492717, ..., -4.1594477,  3.819946 ,\n",
       "        -0.7573916], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C': array([11.552997  , -1.6748127 ,  7.744933  , ..., -4.3145094 ,\n",
       "         3.654493  , -0.34038818], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C': array([10.544085 , -1.1732726,  7.7392683, ..., -4.100825 ,  4.125071 ,\n",
       "        -0.5104907], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C': array([10.879873  , -1.0455263 ,  7.907727  , ..., -3.6802838 ,\n",
       "         4.5816317 , -0.43713427], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C': array([11.094646 , -1.3062961,  7.938372 , ..., -4.3615055,  4.369446 ,\n",
       "        -0.7596046], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C': array([11.713041 , -1.1179272,  7.6522384, ..., -4.4699135,  4.3798347,\n",
       "        -1.3330688], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C': array([11.453496 , -1.4442041,  8.119906 , ..., -4.06866  ,  4.888034 ,\n",
       "        -0.8604587], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C': array([11.583267  , -2.228378  ,  8.029263  , ..., -5.505163  ,\n",
       "         3.1274562 , -0.38651645], dtype=float32),\n",
       " 'CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C': array([11.516368 , -1.7482733,  7.482823 , ..., -5.1030526,  3.309204 ,\n",
       "        -0.783439 ], dtype=float32),\n",
       " 'CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O': array([10.226952  , -3.4977922 ,  7.976266  , ..., -3.382783  ,\n",
       "         2.6758595 , -0.36567485], dtype=float32),\n",
       " 'CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)C2SC1': array([10.651421  , -2.0264473 ,  7.9643173 , ..., -3.2100055 ,\n",
       "         4.5353413 , -0.02876526], dtype=float32),\n",
       " 'CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1': array([ 9.450015  , -1.8801845 ,  9.173316  , ..., -2.6198967 ,\n",
       "         4.732696  , -0.01381803], dtype=float32),\n",
       " 'CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O': array([10.691023  , -4.4748664 ,  7.8104196 , ..., -4.00459   ,\n",
       "         3.1766138 ,  0.44210416], dtype=float32),\n",
       " 'CC(=O)OCCNC(=O)c1cccnc1': array([ 8.963798 , -4.0101013,  7.5080547, ..., -4.5268855,  0.9965399,\n",
       "        -1.846473 ], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC(=O)OC(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C': array([11.62314  , -1.6925366,  8.026104 , ..., -5.335662 ,  4.838124 ,\n",
       "        -1.0848167], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC(=O)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)C4OC423)C1(C)C': array([11.255047 , -1.4896445,  7.7217665, ..., -5.451098 ,  5.013183 ,\n",
       "        -1.1763349], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C3OC3[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C': array([11.694717 , -1.5936184,  7.7170463, ..., -5.1776686,  5.1784835,\n",
       "        -1.1855752], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C': array([12.0048275 , -1.774916  ,  7.969615  , ..., -5.000115  ,\n",
       "         5.2438755 , -0.66197443], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C': array([11.760931 , -2.0797865,  7.602873 , ..., -5.310308 ,  5.0570335,\n",
       "        -0.678143 ], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C': array([11.729199 , -1.4391173,  7.3449626, ..., -5.303027 ,  4.9565024,\n",
       "        -1.0179443], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C2CC[C@@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C': array([11.454278 , -2.376536 ,  7.438577 , ..., -4.670302 ,  4.9590936,\n",
       "        -0.7198909], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C': array([11.233492 , -1.5313891,  7.543613 , ..., -4.9252343,  4.8324113,\n",
       "        -1.1173956], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C': array([11.439064  , -2.0343559 ,  7.3213034 , ..., -4.7572513 ,\n",
       "         5.0193806 , -0.80520827], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C': array([12.364549  , -1.9142255 ,  7.2401633 , ..., -4.4321165 ,\n",
       "         4.6130204 ,  0.43355435], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C': array([11.874055  , -1.5732507 ,  7.7152624 , ..., -5.014015  ,\n",
       "         5.1723824 , -0.73824185], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@@H]2C(C)=O)C2CCC3=CC(=O)CC[C@]3(C)C21': array([12.122381 , -2.7565567,  7.6588945, ..., -5.4765005,  3.3440266,\n",
       "        -0.4523251], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(=O)C3C(C)(C)C(=O)C=C[C@]3(C)C12': array([11.497402 , -1.710515 ,  7.5514016, ..., -5.032759 ,  5.02989  ,\n",
       "        -1.1240301], dtype=float32),\n",
       " 'CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C': array([10.168526 , -3.102989 ,  8.720994 , ..., -6.1415753,  3.03633  ,\n",
       "        -2.7229433], dtype=float32),\n",
       " 'CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O': array([11.17327  , -3.6812375,  4.1610336, ..., -3.1549802,  8.34932  ,\n",
       "        -3.8061318], dtype=float32),\n",
       " 'CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C': array([11.789506 , -1.7618713,  7.692496 , ..., -5.091039 ,  5.105155 ,\n",
       "        -0.7687733], dtype=float32),\n",
       " 'CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C': array([12.0389   , -1.5232922,  7.962575 , ..., -5.111908 ,  5.1561365,\n",
       "        -1.0737736], dtype=float32),\n",
       " 'CC(=O)O[C@H]1CC[C@]2(C)C3CC(=O)[C@]4(C)C(C(C)=O)=CCC4C3CC[C@H]2C1': array([11.592163  , -2.302329  ,  7.9622927 , ..., -5.7120275 ,\n",
       "         3.008343  , -0.69304025], dtype=float32),\n",
       " 'CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C': array([11.611048 , -1.1790357,  7.9133263, ..., -4.248371 ,  4.706211 ,\n",
       "        -0.6205821], dtype=float32),\n",
       " 'CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@]21C': array([11.936896 , -1.4158717,  7.794661 , ..., -4.4265275,  5.3849816,\n",
       "        -0.5530639], dtype=float32),\n",
       " 'CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O': array([11.585899  , -1.8824536 ,  7.496479  , ..., -3.649963  ,\n",
       "         4.747229  , -0.03131741], dtype=float32),\n",
       " 'CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\\\\CCC=C(C)C)C(=O)O': array([11.533181  , -1.459296  ,  7.3843946 , ..., -3.945878  ,\n",
       "         4.9183316 , -0.06421649], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C': array([12.928276  , -1.7735984 ,  6.9205236 , ..., -5.69674   ,\n",
       "         4.791929  ,  0.74008954], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C': array([13.046517  , -1.346926  ,  6.886853  , ..., -5.572258  ,\n",
       "         4.881145  ,  0.18258953], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C': array([13.104912  , -2.272893  ,  7.267377  , ..., -5.2288914 ,\n",
       "         4.707868  ,  0.26521277], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C': array([ 1.2715887e+01, -2.1884825e+00,  7.9171510e+00, ...,\n",
       "        -4.8645868e+00,  4.5023465e+00,  2.8645396e-03], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C': array([12.884572  , -2.2917666 ,  7.5933957 , ..., -5.066856  ,\n",
       "         4.872547  ,  0.28854144], dtype=float32),\n",
       " 'CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C': array([12.835569  , -1.7348148 ,  7.016288  , ..., -5.745032  ,\n",
       "         4.852914  ,  0.72844255], dtype=float32),\n",
       " 'CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1': array([10.3512125, -3.7534287,  8.759803 , ..., -3.6357172,  5.5380197,\n",
       "         0.6904516], dtype=float32),\n",
       " 'CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1': array([11.024842 , -4.024757 ,  8.464826 , ..., -3.0563583,  3.831096 ,\n",
       "         1.2566011], dtype=float32),\n",
       " 'CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCC[C@]21C': array([11.827866 , -4.183785 ,  7.0593743, ..., -6.5850153,  4.7371354,\n",
       "        -0.4640479], dtype=float32),\n",
       " 'CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O': array([ 9.687878 , -2.6815116,  9.772794 , ..., -4.671094 ,  2.3038878,\n",
       "        -2.4899366], dtype=float32),\n",
       " 'CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O': array([ 9.348395 , -3.0820243,  9.596415 , ..., -3.9687836,  4.635611 ,\n",
       "        -1.2708416], dtype=float32),\n",
       " 'CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1': array([10.004818 , -2.3261957,  8.670362 , ..., -2.0417032,  6.582807 ,\n",
       "         1.6452882], dtype=float32),\n",
       " 'CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C': array([12.541315  , -2.0684767 ,  7.2613654 , ..., -5.0945396 ,\n",
       "         4.864504  , -0.19730103], dtype=float32),\n",
       " 'CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C': array([12.331933  , -1.2613592 ,  7.2586217 , ..., -4.799655  ,\n",
       "         5.352191  , -0.04555213], dtype=float32),\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C': array([11.935076 , -2.252341 ,  6.6082244, ..., -6.637778 ,  5.5959096,\n",
       "        -0.5134578], dtype=float32),\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C': array([12.1045885, -2.3340812,  6.3455963, ..., -7.1218605,  5.550794 ,\n",
       "        -0.538498 ], dtype=float32),\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C': array([12.663063  , -2.0385888 ,  6.6078386 , ..., -6.319707  ,\n",
       "         4.554779  , -0.32288927], dtype=float32),\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C': array([12.633056  , -2.095022  ,  6.57141   , ..., -6.21114   ,\n",
       "         4.6122437 , -0.41141373], dtype=float32),\n",
       " 'CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C': array([12.631753  , -2.0093358 ,  7.014362  , ..., -6.344559  ,\n",
       "         5.003828  , -0.34908217], dtype=float32),\n",
       " 'CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C': array([12.739779 , -1.4181006,  6.5563965, ..., -3.7217953,  5.089842 ,\n",
       "         1.1980431], dtype=float32),\n",
       " 'CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C': array([ 9.689777  , -2.8128345 ,  7.4515643 , ..., -4.8714566 ,\n",
       "         4.501018  , -0.24378714], dtype=float32),\n",
       " 'CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc4cccnc34)cc12': array([10.739219  , -4.9498196 ,  6.7496595 , ..., -4.157635  ,\n",
       "         5.1823325 ,  0.53139365], dtype=float32),\n",
       " 'CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]': array([10.092743  , -4.4462833 ,  8.22703   , ..., -4.8818345 ,\n",
       "         3.928809  , -0.34588885], dtype=float32),\n",
       " 'CC(=O)c1cc2ccccc2oc1=O': array([ 10.834966 ,  -4.3596377,   3.9886568, ..., -11.493271 ,\n",
       "          2.5024023,  -3.9918702], dtype=float32),\n",
       " 'CC(=O)c1ccc(Cc2cnc(N)s2)cc1': array([ 9.398677  , -3.5365133 ,  8.480664  , ..., -6.419397  ,\n",
       "         4.48867   , -0.70457166], dtype=float32),\n",
       " 'CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc34)CC2)cc1': array([10.810512 , -5.338836 ,  4.9898863, ..., -3.003774 ,  4.83871  ,\n",
       "         1.3053889], dtype=float32),\n",
       " 'CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1': array([11.787069 , -1.8937317,  8.355365 , ..., -1.9155741,  5.1065702,\n",
       "         2.8600523], dtype=float32),\n",
       " 'CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1': array([ 8.818761 , -3.6723816,  8.594698 , ..., -3.8912911,  4.774395 ,\n",
       "         0.9329899], dtype=float32),\n",
       " 'CC(=O)c1ccc(O)c(CC=C(C)C)c1': array([ 9.149403 , -4.2185264,  8.04997  , ..., -6.076389 ,  2.8135908,\n",
       "        -0.8320069], dtype=float32),\n",
       " 'CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1': array([10.370497 , -3.1399856,  7.1887345, ..., -4.375869 ,  5.4164224,\n",
       "         0.2429322], dtype=float32),\n",
       " 'CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1': array([10.689194 , -3.8647432,  7.085211 , ..., -3.9965224,  3.1163085,\n",
       "         2.1864922], dtype=float32),\n",
       " 'CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2': array([ 9.972755  , -4.7350106 ,  7.475632  , ..., -7.08755   ,\n",
       "         5.526247  , -0.85830206], dtype=float32),\n",
       " 'CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1': array([ 9.1304865 , -3.2174246 ,  7.535553  , ..., -4.4567537 ,\n",
       "         4.891169  ,  0.27802092], dtype=float32),\n",
       " 'CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\\\\C(=O)c3ccc(F)cc3)cc2)c1': array([ 9.143595 , -3.0011663,  7.203634 , ..., -3.8080406,  5.4672384,\n",
       "         1.7879217], dtype=float32),\n",
       " 'CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21': array([ 8.708844 , -5.0803275,  8.293702 , ..., -4.689596 ,  3.8448007,\n",
       "        -0.3990943], dtype=float32),\n",
       " 'CC(=O)c1cnc2ccc(C)cc2c1O': array([ 8.765611  , -4.54489   ,  7.4687448 , ..., -5.028641  ,\n",
       "         1.4276623 , -0.46370226], dtype=float32),\n",
       " 'CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C': array([ 8.523113  , -3.85712   ,  7.856373  , ..., -5.1423945 ,\n",
       "         4.1231003 ,  0.32655156], dtype=float32),\n",
       " 'CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21': array([ 8.25619  , -3.7772293,  8.01928  , ..., -3.0629072,  3.7578826,\n",
       "         1.7657399], dtype=float32),\n",
       " 'CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1': array([ 7.8353267, -3.041027 ,  8.164575 , ..., -5.802448 ,  3.0920517,\n",
       "        -1.9682705], dtype=float32),\n",
       " 'CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1': array([ 8.00149  , -2.3742747,  9.028185 , ..., -4.2112694,  3.2580638,\n",
       "        -0.7445495], dtype=float32),\n",
       " 'CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1': array([ 8.510606 , -2.7165933,  9.128878 , ..., -4.1896844,  3.394391 ,\n",
       "        -0.8782161], dtype=float32),\n",
       " 'CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1': array([ 9.142246 , -4.66802  ,  8.044838 , ..., -5.475463 ,  4.2333665,\n",
       "        -0.5839391], dtype=float32),\n",
       " 'CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1': array([ 8.834017, -3.416384,  9.06418 , ..., -5.145764,  3.296638,\n",
       "        -1.288866], dtype=float32),\n",
       " 'CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Br)cc1': array([11.45694   , -4.4466333 ,  6.6714635 , ..., -7.4700284 ,\n",
       "         3.7721808 ,  0.43166965], dtype=float32),\n",
       " 'CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1': array([10.565284 , -4.1850076,  6.890799 , ..., -5.50201  ,  5.408694 ,\n",
       "        -0.2035181], dtype=float32),\n",
       " 'CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1': array([10.856499  , -3.2742019 ,  7.960152  , ..., -3.9582257 ,\n",
       "         6.378829  ,  0.11573249], dtype=float32),\n",
       " 'CC(C)(C(=O)c1cccnc1)c1cccnc1': array([ 8.709924 , -3.9622543,  7.0511317, ..., -5.511078 ,  3.3411975,\n",
       "        -2.730939 ], dtype=float32),\n",
       " 'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1': array([ 9.933198 , -2.0196948,  6.885529 , ..., -5.007723 ,  4.5048547,\n",
       "        -1.0033092], dtype=float32),\n",
       " 'CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1': array([10.652952 , -3.3495338,  7.1773057, ..., -6.0463176,  3.7852168,\n",
       "         0.8998343], dtype=float32),\n",
       " 'CC(C)(C)CC(C)(C)N=C(S)NC1CCN(Cc2ccccc2)CC1': array([10.108434 , -4.532971 ,  6.814629 , ..., -1.7009187,  6.2495303,\n",
       "         2.5071855], dtype=float32),\n",
       " 'CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1': array([ 10.888232  ,  -3.4666474 ,   4.2369843 , ..., -10.835667  ,\n",
       "          3.924334  ,  -0.64418405], dtype=float32),\n",
       " 'CC(C)(C)CCNc1nc(-c2ccccn2)nnc1-c1ccccc1': array([ 8.574371 , -4.688299 ,  6.523763 , ..., -4.616548 ,  4.661293 ,\n",
       "        -0.5100141], dtype=float32),\n",
       " 'CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12': array([ 9.94171   , -4.2942758 ,  7.9208655 , ..., -3.533899  ,\n",
       "         4.978925  ,  0.15269178], dtype=float32),\n",
       " 'CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl': array([11.346531  , -2.709469  ,  6.852571  , ..., -4.825464  ,\n",
       "         4.9790874 , -0.20280498], dtype=float32),\n",
       " 'CC(C)(C)NC(=O)C1CC(=O)OC12CCOC(C)(C)C2': array([11.612461 , -3.3231566,  6.4180765, ..., -3.9348803,  2.4768298,\n",
       "        -1.4407983], dtype=float32),\n",
       " 'CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1': array([11.479072 , -4.7547507,  4.146556 , ..., -1.3030429,  7.485572 ,\n",
       "        -2.269701 ], dtype=float32),\n",
       " 'CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C': array([12.092932  , -2.5125542 ,  6.385438  , ..., -4.482659  ,\n",
       "         3.8184829 ,  0.42327237], dtype=float32),\n",
       " 'CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2': array([10.001107 , -5.002754 ,  6.5680285, ..., -4.8644185,  2.851726 ,\n",
       "        -1.3530664], dtype=float32),\n",
       " 'CC(C)(C)NC(S)=NNC(=O)c1ccccc1Cl': array([ 9.505084 , -3.9742396,  7.3831806, ..., -3.217166 ,  3.6960642,\n",
       "        -0.4398881], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12': array([ 9.319998 , -3.5822144,  6.6055837, ..., -4.064619 ,  3.1211524,\n",
       "        -1.1102979], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2': array([10.232835 , -4.269876 ,  6.4313   , ..., -3.5843718,  3.4432502,\n",
       "        -1.1087554], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2': array([10.230555 , -4.2242455,  6.9788327, ..., -4.6079597,  3.758292 ,\n",
       "        -0.1700787], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1': array([10.465018 , -3.354237 ,  6.2351613, ..., -3.3189409,  3.9268556,\n",
       "        -1.7976182], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1': array([10.16128   , -2.0731192 ,  6.292129  , ..., -3.95919   ,\n",
       "         2.4140983 , -0.22096887], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)c1cc(O)cc(O)c1': array([ 9.919094 , -3.197756 ,  7.115928 , ..., -3.8173256,  2.8437235,\n",
       "        -1.3232279], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)c1ccc(O)c(CO)c1': array([10.198361 , -2.9929013,  7.1218104, ..., -3.5245886,  2.778695 ,\n",
       "        -1.4436349], dtype=float32),\n",
       " 'CC(C)(C)NCC(O)c1ccccc1Cl': array([ 9.197564 , -2.1240668,  6.138934 , ..., -5.1047597,  2.824208 ,\n",
       "        -1.4176047], dtype=float32),\n",
       " 'CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O': array([10.330351 , -3.8200312,  6.918899 , ..., -3.881245 ,  3.199044 ,\n",
       "        -0.8882834], dtype=float32),\n",
       " 'CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1': array([10.142266 , -2.404367 ,  6.536023 , ..., -3.0705016,  4.0640087,\n",
       "        -2.0319314], dtype=float32),\n",
       " 'CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12': array([10.080768  , -3.4615884 ,  6.6607084 , ..., -3.6403677 ,\n",
       "         4.2623096 , -0.27660453], dtype=float32),\n",
       " 'CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O': array([10.159684 , -3.5228589,  7.2691417, ..., -4.319039 ,  3.5245948,\n",
       "        -0.8439001], dtype=float32),\n",
       " 'CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1': array([10.437338 , -2.8912773,  6.39691  , ..., -3.1069443,  4.46839  ,\n",
       "        -1.5766988], dtype=float32),\n",
       " 'CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1': array([ 8.42149  , -3.9356623,  5.8989835, ..., -4.895691 ,  4.7404194,\n",
       "        -1.6295578], dtype=float32),\n",
       " 'CC(C)(C)OC(=O)NN=Cc1c[nH]c2ccccc12': array([ 8.017236  , -3.7344503 ,  8.275569  , ..., -3.515652  ,\n",
       "         4.395868  , -0.74401283], dtype=float32),\n",
       " 'CC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccco2)cc1': array([ 8.917491 , -3.11074  ,  9.101401 , ..., -1.8491471,  4.8131776,\n",
       "        -1.1247882], dtype=float32),\n",
       " 'CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C': array([10.632673  , -1.7351936 ,  7.848851  , ..., -0.67677927,\n",
       "         5.0581937 ,  0.3969658 ], dtype=float32),\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO': array([11.181219 , -2.165066 ,  7.3835125, ..., -1.3626475,  6.0206995,\n",
       "         2.1893554], dtype=float32),\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO': array([11.28664  , -2.345438 ,  7.5770664, ..., -1.6041833,  6.158183 ,\n",
       "         2.1797829], dtype=float32),\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO': array([11.438403 , -4.5845304,  3.8252404, ..., -1.9491742,  7.339817 ,\n",
       "        -2.8029246], dtype=float32),\n",
       " 'CC(C)(C)S(=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO': array([11.150611 , -2.7070029,  7.9510403, ..., -3.7988377,  6.7189837,\n",
       "         0.5690357], dtype=float32),\n",
       " 'CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1': array([11.005827 , -3.7674172,  6.8823395, ..., -3.5430696,  6.9108496,\n",
       "         1.3970319], dtype=float32),\n",
       " 'CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1': array([11.443434 , -4.8505282,  5.7297287, ..., -7.482602 ,  5.803929 ,\n",
       "        -2.5969546], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.496783 , -2.248423 ,  6.7829466, ..., -3.1330588,  5.7738867,\n",
       "         1.6266891], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO': array([11.402311 , -2.6002212,  6.786023 , ..., -3.570406 ,  6.1815586,\n",
       "         1.2793703], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO': array([11.951092 , -2.870529 ,  6.9676585, ..., -2.722196 ,  5.9185   ,\n",
       "         1.4510955], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO': array([11.330174 , -3.2284977,  6.7450695, ..., -3.239412 ,  6.271355 ,\n",
       "         1.4507158], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.607929 , -2.5174232,  6.724905 , ..., -3.28669  ,  6.121157 ,\n",
       "         0.8690398], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO': array([11.080788 , -2.3532946,  6.9207845, ..., -3.4168293,  6.044736 ,\n",
       "         1.133222 ], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([11.240955 , -2.718469 ,  6.9552517, ..., -2.2251234,  7.0895023,\n",
       "         1.7278959], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO': array([11.265362 , -2.797351 ,  6.9803705, ..., -2.1919386,  6.9907293,\n",
       "         1.8851774], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO': array([11.403785 , -2.0812266,  6.9782476, ..., -2.3157275,  6.7610955,\n",
       "         2.0188937], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO': array([10.786438 , -2.2891483,  6.656646 , ..., -3.0833838,  6.1994786,\n",
       "         0.6735505], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO': array([11.058445  , -1.9574336 ,  6.857229  , ..., -3.0374694 ,\n",
       "         6.25588   ,  0.82679856], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.719151 , -1.6640913,  6.877637 , ..., -2.0536754,  6.365728 ,\n",
       "         2.1125212], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO': array([11.458031 , -2.0246046,  7.0173855, ..., -1.6155186,  6.8656497,\n",
       "         1.6669072], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.187667 , -1.8069608,  7.342161 , ..., -1.2832675,  5.7766395,\n",
       "         2.4056633], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO': array([11.4176655, -2.0940354,  7.1356235, ..., -1.8682331,  6.425582 ,\n",
       "         1.8910878], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.693948 , -1.6806118,  6.7945294, ..., -2.4287362,  6.2658253,\n",
       "         1.7692907], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO': array([11.214256 , -1.7538815,  7.054339 , ..., -2.2469013,  6.652689 ,\n",
       "         1.4511724], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([11.315009 , -1.7867974,  7.258907 , ..., -2.8307426,  6.841894 ,\n",
       "         1.1545316], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO': array([11.282533 , -1.611699 ,  7.1971703, ..., -2.9972007,  6.7353144,\n",
       "         1.3161156], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccccc4)c3)c2[C@H]1CCO': array([11.235743 , -2.2061281,  7.4994836, ..., -2.1206248,  6.7012506,\n",
       "         1.3969722], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([11.352449 , -2.1611688,  7.4051137, ..., -1.8101065,  6.7216625,\n",
       "         1.2983875], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO': array([11.680041 , -2.0093532,  7.35318  , ..., -1.7625443,  6.379795 ,\n",
       "         1.6957276], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([10.97056  , -2.3806086,  6.7829747, ..., -2.376946 ,  6.6983714,\n",
       "         1.0733423], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO': array([11.642874 , -2.294257 ,  6.793168 , ..., -2.6805086,  6.4609857,\n",
       "         1.162406 ], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO': array([10.810001  , -2.045541  ,  7.706368  , ..., -2.1329808 ,\n",
       "         7.0441656 ,  0.87838936], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccn3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO': array([11.15036  , -2.5713544,  7.119761 , ..., -2.3878417,  6.750705 ,\n",
       "         0.8666904], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO': array([11.055384 , -1.850821 ,  7.2193127, ..., -2.3083346,  6.628019 ,\n",
       "         1.4241111], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO': array([11.269288 , -2.2128782,  7.072041 , ..., -2.1587253,  6.529865 ,\n",
       "         1.3103254], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO': array([11.082748 , -2.235031 ,  6.929533 , ..., -2.337384 ,  6.644909 ,\n",
       "         1.3663547], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([10.148136 , -4.926178 ,  4.457696 , ..., -2.0702634,  6.348026 ,\n",
       "        -1.6326985], dtype=float32),\n",
       " 'CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO': array([ 9.747268 , -4.6141424,  4.832958 , ..., -2.451722 ,  6.41369  ,\n",
       "        -2.45702  ], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.2285795, -2.4427025,  6.737777 , ..., -3.17652  ,  5.951182 ,\n",
       "         1.4497619], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@@H]1CCO': array([11.263997 , -2.6046927,  6.8924046, ..., -3.4437222,  6.0467167,\n",
       "         1.3469565], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO': array([11.793998 , -2.330356 ,  6.946809 , ..., -3.0476844,  6.059598 ,\n",
       "         1.4220982], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO': array([11.023335 , -3.0480278,  6.964114 , ..., -3.25025  ,  6.2729588,\n",
       "         1.2251167], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.391296 , -2.5223756,  7.0728073, ..., -3.3708892,  6.045563 ,\n",
       "         0.7925968], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCOCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO': array([10.863615 , -2.7567167,  6.8076086, ..., -3.43762  ,  6.3290095,\n",
       "         0.7142538], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO': array([11.339689 , -2.3902369,  6.8524857, ..., -2.6763887,  6.7572713,\n",
       "         1.7027744], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO': array([11.114991 , -2.4723182,  7.0918465, ..., -2.598116 ,  6.7025833,\n",
       "         1.9142882], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO': array([11.27966  , -2.4403765,  6.926542 , ..., -2.5084639,  7.2746677,\n",
       "         1.2752693], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO': array([10.933662  , -2.3834312 ,  6.8966713 , ..., -3.079742  ,\n",
       "         6.0488157 ,  0.46686435], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO': array([11.783966 , -1.207133 ,  7.0629234, ..., -3.668168 ,  6.004553 ,\n",
       "         1.0109775], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.7553   , -2.0633724,  7.0224576, ..., -2.3503664,  5.9861283,\n",
       "         1.8128986], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO': array([11.505339 , -2.059191 ,  6.8126917, ..., -2.1442046,  6.6964617,\n",
       "         1.545703 ], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.740243 , -2.1817937,  7.0200667, ..., -1.6909641,  5.9910564,\n",
       "         1.743195 ], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO': array([11.314894 , -2.0275745,  7.0602674, ..., -1.772619 ,  6.4721236,\n",
       "         2.0055025], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.008598 , -1.5585139,  7.3086576, ..., -2.517758 ,  6.3956094,\n",
       "         1.8432636], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO': array([11.270174 , -2.0519805,  6.995248 , ..., -2.3441105,  6.5518613,\n",
       "         1.4085996], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO': array([11.589446 , -2.0908072,  7.2524953, ..., -2.9593477,  6.8202505,\n",
       "         1.2141063], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO': array([11.442311 , -1.7602916,  7.143844 , ..., -2.8506846,  6.778998 ,\n",
       "         1.3202369], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO': array([11.342109 , -1.8251041,  7.3815465, ..., -1.8551183,  6.3852687,\n",
       "         1.8072076], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO': array([11.373201 , -1.9415667,  7.4429145, ..., -1.8264366,  6.3753953,\n",
       "         1.8746083], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO': array([11.401404 , -2.3843534,  7.0912275, ..., -2.3743382,  6.659782 ,\n",
       "         1.1539791], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO': array([10.828921 , -2.1611285,  6.9573026, ..., -2.840179 ,  6.5634384,\n",
       "         1.2876036], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO': array([11.090123  , -2.1995435 ,  6.9984493 , ..., -2.4839914 ,\n",
       "         6.8985763 ,  0.87373424], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccn3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO': array([11.178531 , -2.2072723,  7.2401114, ..., -2.3048534,  6.4776177,\n",
       "         1.2472737], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO': array([11.319433 , -2.2764883,  7.0673733, ..., -2.4264536,  6.5484576,\n",
       "         1.2630864], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@@H]1CCO': array([10.998923 , -1.8330765,  7.3667064, ..., -2.5113683,  6.4718475,\n",
       "         1.5377398], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO': array([11.103564 , -1.9481577,  6.914805 , ..., -2.2731476,  6.7528567,\n",
       "         1.418895 ], dtype=float32),\n",
       " 'CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO': array([ 9.989587 , -4.22044  ,  4.539462 , ..., -2.545502 ,  6.479768 ,\n",
       "        -1.8899186], dtype=float32),\n",
       " 'CC(C)(C)c1cc(/C=C(\\\\C#N)C(N)=S)cc(C(C)(C)C)c1O': array([10.774937 , -3.667029 ,  7.278403 , ..., -1.7067521,  3.9469197,\n",
       "         2.3349664], dtype=float32),\n",
       " 'CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O': array([11.289487  , -2.874818  ,  7.1810827 , ..., -3.0222857 ,\n",
       "         3.195936  ,  0.16171414], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1': array([10.216838  , -4.1596556 ,  7.4304676 , ..., -4.416222  ,\n",
       "         4.6225276 ,  0.76749986], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1': array([10.846347 , -1.893367 ,  7.687952 , ..., -1.9051664,  6.9424353,\n",
       "         1.5723224], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1': array([11.145815 , -3.7079053,  6.8359456, ..., -6.397495 ,  6.373521 ,\n",
       "        -1.7203834], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1': array([10.185109 , -4.533875 ,  7.9734035, ..., -4.496577 ,  4.5345907,\n",
       "         0.2475267], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(C=NNc2nncn2N)cc1': array([ 8.234474 , -4.0004277,  7.9068794, ..., -2.9421513,  6.0550766,\n",
       "        -1.06004  ], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1': array([ 9.2875595 , -4.0335755 ,  6.7804365 , ..., -6.3666143 ,\n",
       "         4.4256268 , -0.86179584], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1': array([ 9.751146  , -4.0208225 ,  6.635047  , ..., -4.0894017 ,\n",
       "         5.6300893 ,  0.27441823], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(OCC(O)CSc2nc[nH]n2)cc1': array([ 9.865877 , -3.083656 ,  7.710104 , ..., -3.2041705,  5.9348054,\n",
       "         0.2473877], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1': array([10.75733   , -3.3378985 ,  6.383176  , ..., -5.489366  ,\n",
       "         2.9246619 , -0.92185926], dtype=float32),\n",
       " 'CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1': array([10.142349  , -4.8262377 ,  6.2736473 , ..., -4.1848583 ,\n",
       "         4.7716765 ,  0.69478005], dtype=float32),\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccc[nH]1)CO2': array([ 9.333231 , -4.1403813,  8.483452 , ..., -4.106849 ,  4.3984356,\n",
       "        -1.4860382], dtype=float32),\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccccn1)CO2': array([ 9.69874  , -4.249221 ,  8.357493 , ..., -5.0387588,  4.9386725,\n",
       "        -0.4049076], dtype=float32),\n",
       " 'CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1ccncc1)CO2': array([ 9.5748205 , -4.5468984 ,  7.990254  , ..., -5.1973305 ,\n",
       "         5.2149906 , -0.50814354], dtype=float32),\n",
       " 'CC(C)(C)c1csc(NNC(=O)c2ccc(Cl)cc2)n1': array([ 9.164563 , -1.8901772,  7.0944552, ..., -4.8539996,  4.26616  ,\n",
       "         0.6176792], dtype=float32),\n",
       " 'CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1': array([11.333057 , -3.5278068,  7.903427 , ..., -2.24142  ,  6.3151064,\n",
       "         2.5130029], dtype=float32),\n",
       " 'CC(C)(C)c1onc(O)c1CC(N)C(=O)O': array([ 9.899719 , -1.6103059,  8.367643 , ..., -3.5727985,  2.7779195,\n",
       "        -2.9768884], dtype=float32),\n",
       " 'CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21': array([ 9.620075, -3.861136,  6.251453, ..., -3.18365 ,  5.311203,\n",
       "        -0.991709], dtype=float32),\n",
       " 'CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCCO3)N1CCSCC1': array([11.5443125, -3.0201576,  7.0452304, ..., -3.0658734,  5.6624064,\n",
       "         0.1989885], dtype=float32),\n",
       " 'CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1': array([10.221419 , -3.4790661,  6.519239 , ..., -6.223847 ,  2.716441 ,\n",
       "        -2.7059336], dtype=float32),\n",
       " 'CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1': array([10.088436  , -2.818818  ,  6.6324735 , ..., -4.3868904 ,\n",
       "         5.6657605 ,  0.19320714], dtype=float32),\n",
       " 'CC(C)(O)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C': array([12.300835  , -0.5998081 ,  7.2754416 , ..., -3.9765964 ,\n",
       "         4.735149  , -0.20974672], dtype=float32),\n",
       " 'CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1': array([11.452094  , -1.8454373 ,  7.703001  , ..., -2.2137287 ,\n",
       "         6.4299016 ,  0.62508243], dtype=float32),\n",
       " 'CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C': array([12.340701  , -0.31607062,  6.6925783 , ..., -4.0531645 ,\n",
       "         5.8118286 , -0.76661235], dtype=float32),\n",
       " 'CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1': array([ 8.754871 , -3.0421991,  7.5302415, ..., -8.776151 ,  2.7510731,\n",
       "        -4.0033035], dtype=float32),\n",
       " 'CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O': array([ 1.1322509e+01, -1.8904147e+00,  6.6460133e+00, ...,\n",
       "        -4.2461691e+00,  5.7247543e+00, -1.5157461e-03], dtype=float32),\n",
       " 'CC(C)(OC(=O)c1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1': array([ 9.567472 , -3.3674994,  8.021582 , ..., -8.007435 ,  5.1078997,\n",
       "        -2.990197 ], dtype=float32),\n",
       " 'CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O': array([ 8.836345 , -1.5905653,  7.9776073, ..., -6.5914755,  2.6124618,\n",
       "        -2.02028  ], dtype=float32),\n",
       " 'CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O': array([ 9.5037775, -3.1498704,  7.51196  , ..., -4.0082283,  4.084553 ,\n",
       "         1.2899984], dtype=float32),\n",
       " 'CC(C)(Oc1ccc(Cl)cc1)C(=O)O': array([ 8.382037 , -2.124009 ,  8.026847 , ..., -6.229676 ,  1.6523366,\n",
       "        -2.4396157], dtype=float32),\n",
       " 'CC(C)(c1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(C(C)(C)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1': array([10.877176 , -1.7890501,  7.218473 , ..., -3.2323997,  5.954302 ,\n",
       "         0.8128762], dtype=float32),\n",
       " 'CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1': array([10.143398 , -4.3358364,  8.276284 , ..., -4.799527 ,  4.5579886,\n",
       "        -2.881905 ], dtype=float32),\n",
       " 'CC(C)=CC1C(C(=O)O)C1(C)C': array([ 8.912765 , -2.6442387,  6.658344 , ..., -4.6962695,  0.6404698,\n",
       "        -2.287896 ], dtype=float32),\n",
       " 'CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C': array([ 9.4002075, -3.2601695,  8.044207 , ..., -5.170938 ,  4.8996983,\n",
       "        -1.0738239], dtype=float32),\n",
       " 'CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C': array([ 9.597649 , -3.145315 ,  7.7875752, ..., -5.8453426,  4.8149333,\n",
       "        -1.6264813], dtype=float32),\n",
       " 'CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O': array([10.30815  , -2.7136354,  7.0739846, ..., -2.3933773,  4.922252 ,\n",
       "         0.6138142], dtype=float32),\n",
       " 'CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O': array([11.21702  , -4.0079064,  3.3169694, ..., -2.1080012,  8.093468 ,\n",
       "        -3.513754 ], dtype=float32),\n",
       " 'CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1': array([10.928979  , -3.5060272 ,  7.2007074 , ..., -3.1859643 ,\n",
       "         5.3761373 ,  0.63338614], dtype=float32),\n",
       " 'CC(C)=CCOc1c2occc2cc2ccc(=O)oc12': array([ 8.710047 , -3.8563461,  7.7234597, ..., -7.1784935,  4.4294043,\n",
       "        -2.8815498], dtype=float32),\n",
       " 'CC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1': array([10.113832 , -3.1857069,  7.993736 , ..., -3.9945943,  6.4469686,\n",
       "         0.3836578], dtype=float32),\n",
       " 'CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O': array([ 9.457239 , -3.745326 ,  8.187384 , ..., -5.569916 ,  4.6382427,\n",
       "        -1.7369425], dtype=float32),\n",
       " 'CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2': array([10.0581455 , -4.3626103 ,  7.7921505 , ..., -4.8200655 ,\n",
       "         5.2335773 , -0.98602253], dtype=float32),\n",
       " 'CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1': array([ 9.202536  , -5.1362605 ,  8.607565  , ..., -4.6402183 ,\n",
       "         3.3728333 ,  0.76064706], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1': array([ 9.934186  , -2.0080369 ,  7.344173  , ..., -4.324895  ,\n",
       "         4.8481264 , -0.72501403], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1': array([10.17199  , -2.0538547,  7.048409 , ..., -4.2599864,  5.0444736,\n",
       "        -0.7921415], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1': array([10.525195  , -2.7336447 ,  7.217724  , ..., -4.442771  ,\n",
       "         4.770899  , -0.58117855], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1': array([10.297591 , -2.0548358,  7.353138 , ..., -4.468899 ,  4.9707603,\n",
       "        -0.5312511], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1': array([10.075006 , -2.2574909,  7.623022 , ..., -4.560458 ,  5.345881 ,\n",
       "        -0.650055 ], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1': array([10.315563 , -2.340054 ,  7.700684 , ..., -4.651857 ,  5.4464293,\n",
       "        -0.3625365], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1': array([10.930683 , -2.2947612,  7.0870247, ..., -4.6486855,  5.6977706,\n",
       "        -0.8118204], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.241709 , -4.7887235,  3.6147354, ..., -2.2891128,  5.8421774,\n",
       "        -2.396862 ], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.35546  , -5.003089 ,  3.8372037, ..., -2.3335083,  6.4207873,\n",
       "        -2.3086352], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.155585 , -4.3472333,  3.5649898, ..., -2.607068 ,  5.929695 ,\n",
       "        -2.1012142], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.966694, -4.530778,  4.070908, ..., -2.453157,  5.909465,\n",
       "        -2.006058], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.604293 , -2.1695669,  6.4230046, ..., -1.9485407,  5.280129 ,\n",
       "         1.661262 ], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.731629 , -2.2482252,  6.3506327, ..., -1.7913916,  5.2882433,\n",
       "         1.5729233], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.271784 , -2.3924391,  6.3956103, ..., -2.0914583,  5.003311 ,\n",
       "         1.4170622], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.524502 , -2.1770241,  5.9785857, ..., -2.3783066,  5.0612087,\n",
       "         1.5087013], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.661634 , -3.7481494,  2.9668963, ..., -2.5409815,  6.9503613,\n",
       "        -2.5273402], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.188053 , -4.2570553,  2.917698 , ..., -2.223506 ,  7.3917823,\n",
       "        -2.4801154], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.727281 , -3.2155242,  3.1585376, ..., -1.9330137,  7.269082 ,\n",
       "        -2.8316844], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.087071 , -3.5636435,  2.9133236, ..., -2.0835714,  7.589275 ,\n",
       "        -2.5124614], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.589665 , -4.3365355,  3.9973278, ..., -2.417914 ,  6.1856914,\n",
       "        -2.0669775], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.627056 , -4.440664 ,  3.8345182, ..., -2.2403493,  6.2154493,\n",
       "        -1.98774  ], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.151838 , -4.1340566,  3.7975183, ..., -1.8041158,  6.260312 ,\n",
       "        -2.056886 ], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.078025 , -4.972217 ,  3.734588 , ..., -1.928669 ,  5.689296 ,\n",
       "        -2.1577358], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.5634775, -2.1734123,  6.15858  , ..., -2.0884345,  5.11585  ,\n",
       "         1.6992579], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.488976 , -2.8393898,  6.2284017, ..., -2.5669475,  5.030291 ,\n",
       "         1.3891665], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.425357 , -2.7156346,  6.3063936, ..., -2.4890049,  5.0381317,\n",
       "         1.7381197], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.199735 , -2.602404 ,  6.2749133, ..., -2.4479868,  5.2170296,\n",
       "         1.2909977], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.183488 , -3.7106516,  2.951942 , ..., -2.2509022,  7.422737 ,\n",
       "        -2.8194458], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.894278 , -4.599261 ,  3.0121996, ..., -2.2820084,  7.2973247,\n",
       "        -2.2034686], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.759218 , -4.230835 ,  3.221422 , ..., -2.3262208,  7.156253 ,\n",
       "        -2.7071407], dtype=float32),\n",
       " 'CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([ 9.907406 , -4.2002935,  3.1280518, ..., -2.4029713,  7.1601567,\n",
       "        -2.6609561], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2': array([11.443488  , -2.446955  ,  6.7163086 , ..., -2.185682  ,\n",
       "         5.51635   ,  0.27762187], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2': array([10.6743965 , -3.3467236 ,  7.0617504 , ..., -3.123655  ,\n",
       "         5.411691  , -0.57748705], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2': array([11.291984  , -2.7158308 ,  6.9684267 , ..., -2.4543762 ,\n",
       "         5.6204824 ,  0.44662565], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2': array([11.3936    , -3.3197563 ,  7.0265465 , ..., -2.5583887 ,\n",
       "         5.8492293 , -0.05227351], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2': array([11.325693  , -2.7790787 ,  6.8566813 , ..., -2.3203325 ,\n",
       "         5.6330347 ,  0.46444237], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2': array([11.0122    , -3.1186898 ,  7.202154  , ..., -3.007416  ,\n",
       "         5.461822  , -0.39742273], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2': array([11.421342  , -2.6209297 ,  7.0223346 , ..., -2.2113683 ,\n",
       "         5.4859433 ,  0.32661915], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2': array([10.768646 , -3.4927864,  7.2274923, ..., -3.789326 ,  5.6263742,\n",
       "        -0.7339598], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2': array([11.327151  , -2.5303879 ,  6.96873   , ..., -2.7657561 ,\n",
       "         5.7740426 ,  0.10879731], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2': array([11.445906 , -2.9353511,  6.589166 , ..., -3.7206173,  5.972499 ,\n",
       "        -0.6051737], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2': array([11.251369  , -2.737454  ,  7.148678  , ..., -3.1283188 ,\n",
       "         5.4037323 , -0.32419336], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2': array([11.536745  , -2.9486332 ,  7.07324   , ..., -3.4177835 ,\n",
       "         5.88855   , -0.60233235], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2': array([11.328843  , -2.7995467 ,  7.1109395 , ..., -3.058057  ,\n",
       "         5.5539856 , -0.44984126], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2': array([11.2888975, -2.8874965,  7.0287538, ..., -3.7756398,  5.9137373,\n",
       "        -0.6776521], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2': array([11.118481 , -2.9527383,  7.348133 , ..., -2.7968912,  5.6959243,\n",
       "         0.2710775], dtype=float32),\n",
       " 'CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2': array([11.241774  , -3.0224414 ,  7.1374555 , ..., -3.645092  ,\n",
       "         5.8061495 , -0.34976703], dtype=float32),\n",
       " 'CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2': array([10.270051 , -4.9484644,  6.871859 , ..., -5.2666407,  3.9158363,\n",
       "        -0.9975352], dtype=float32),\n",
       " 'CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1': array([ 9.470813 , -1.5246626,  8.569597 , ..., -2.3808987,  6.013232 ,\n",
       "         2.330213 ], dtype=float32),\n",
       " 'CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1': array([ 9.880651 , -3.9578614,  6.741015 , ..., -6.5795164,  2.8430567,\n",
       "        -2.885113 ], dtype=float32),\n",
       " 'CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(Cl)cc3)O[C@@H]1CO2': array([11.044751 , -1.8918865,  7.365127 , ..., -3.3218346,  5.5996323,\n",
       "         1.4975286], dtype=float32),\n",
       " 'CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1': array([10.399185  , -4.3071494 ,  8.402966  , ..., -4.0174303 ,\n",
       "         4.542287  ,  0.28125298], dtype=float32),\n",
       " 'CC(C)C(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1': array([10.107686 , -2.904722 ,  8.139807 , ..., -3.938495 ,  4.0181546,\n",
       "        -1.0348516], dtype=float32),\n",
       " 'CC(C)C(=O)c1c(C(C)C)nn2ccccc12': array([ 9.03058  , -3.017048 ,  5.769085 , ..., -5.901766 ,  3.3350608,\n",
       "        -3.1691692], dtype=float32),\n",
       " 'CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S': array([11.49977  , -2.249478 ,  7.368864 , ..., -5.7131915,  5.2292595,\n",
       "         2.6724188], dtype=float32),\n",
       " 'CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S': array([10.659085 , -1.9359627,  8.221847 , ..., -3.717777 ,  5.3568335,\n",
       "         1.5019666], dtype=float32),\n",
       " 'CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O': array([10.388793 , -3.3453403,  6.282519 , ..., -5.9083276,  4.5734572,\n",
       "         2.0022533], dtype=float32),\n",
       " 'CC(C)C1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@@H]12': array([12.072443  , -3.0945058 ,  6.5454397 , ..., -3.8055203 ,\n",
       "         4.2490354 ,  0.26869744], dtype=float32),\n",
       " 'CC(C)C1COc2cc3oc(=O)ccc3cc2O1': array([  9.706182 ,  -3.7130191,   6.425538 , ..., -10.370761 ,\n",
       "          4.096209 ,  -3.7874973], dtype=float32),\n",
       " 'CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O': array([11.850804 , -2.0364137,  8.1777935, ..., -3.6115704,  5.862042 ,\n",
       "         1.9135818], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.031721 , -2.410502 ,  6.6876287, ..., -3.8227963,  5.2401676,\n",
       "        -0.6953498], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.01197  , -2.4940581,  6.9556627, ..., -3.9394238,  5.1706734,\n",
       "        -0.6606352], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([11.349286  , -2.5157895 ,  6.6237006 , ..., -4.001602  ,\n",
       "         5.029996  , -0.41330534], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([11.21811  , -2.5506263,  6.715417 , ..., -4.1665998,  5.3978944,\n",
       "        -0.5370412], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.142287  , -2.9021306 ,  6.368153  , ..., -2.6756291 ,\n",
       "         5.2617354 ,  0.83549106], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.526845 , -2.8917422,  6.4132586, ..., -2.65753  ,  5.1707683,\n",
       "         0.8658969], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.769875 , -2.8469763,  6.5530877, ..., -2.554079 ,  4.903127 ,\n",
       "         0.8716131], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.787839 , -2.9218092,  6.4714074, ..., -2.4988256,  5.551947 ,\n",
       "         1.311743 ], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.117095 , -3.8672974,  2.916798 , ..., -2.898008 ,  6.1868796,\n",
       "        -2.5104249], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.737219 , -4.7087207,  2.9108746, ..., -2.6053107,  7.4063954,\n",
       "        -2.2428129], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.416785 , -2.490478 ,  6.1866875, ..., -4.8754315,  5.1477127,\n",
       "        -0.145459 ], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.237112  , -3.2838063 ,  6.428672  , ..., -5.050672  ,\n",
       "         4.750234  , -0.44005996], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.470367 , -2.457743 ,  6.7088203, ..., -4.5512424,  4.943293 ,\n",
       "        -0.979723 ], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.333653 , -2.4831288,  6.611905 , ..., -4.641018 ,  5.118198 ,\n",
       "        -1.1254214], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.674147 , -2.4891028,  6.9450245, ..., -4.81044  ,  4.9497313,\n",
       "        -1.1620469], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.580981 , -2.9168386,  6.676155 , ..., -4.753351 ,  4.828608 ,\n",
       "        -1.1964083], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.874361 , -2.6917982,  6.657319 , ..., -4.1995955,  5.2898383,\n",
       "        -0.0542289], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.061151  , -2.694106  ,  7.074697  , ..., -3.8786514 ,\n",
       "         5.3519487 , -0.29839462], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([ 9.930226 , -2.6274445,  6.8760066, ..., -4.009429 ,  5.271363 ,\n",
       "        -0.1765799], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.085544 , -2.8603163,  6.833049 , ..., -4.2027283,  5.4116497,\n",
       "        -0.0813753], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.192723  , -2.9133196 ,  6.68283   , ..., -5.2241373 ,\n",
       "         5.13201   , -0.35628033], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.948164  , -2.41501   ,  6.438091  , ..., -5.0248747 ,\n",
       "         5.344683  , -0.37767667], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O': array([10.713536 , -2.5238514,  6.244874 , ..., -5.220138 ,  5.3902364,\n",
       "        -0.6597484], dtype=float32),\n",
       " 'CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O': array([10.617953 , -2.554837 ,  6.295479 , ..., -5.298176 ,  5.2578397,\n",
       "        -0.7183563], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.576854 , -2.1956966,  6.7958016, ..., -3.863705 ,  5.353599 ,\n",
       "        -0.6368655], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.642877 , -2.2159407,  6.9844017, ..., -3.743251 ,  5.2061067,\n",
       "        -0.7757813], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.649979 , -2.3836718,  6.7147274, ..., -3.8107777,  5.6726866,\n",
       "        -0.6759085], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.494116 , -2.4613974,  6.844828 , ..., -3.8976912,  5.327078 ,\n",
       "        -0.7867737], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.402444 , -2.46839  ,  6.998841 , ..., -3.9855921,  5.533039 ,\n",
       "        -0.6871624], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.4267645, -2.1780806,  7.1287   , ..., -3.8707108,  5.0152082,\n",
       "        -0.5363103], dtype=float32),\n",
       " 'CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2': array([10.3291855, -2.3716009,  6.650611 , ..., -4.027077 ,  5.290816 ,\n",
       "        -0.6293889], dtype=float32),\n",
       " 'CC(C)CC(=O)Cc1nc2cc(Cl)ccc2oc1=O': array([ 9.195147 , -2.6759396,  7.1324058, ..., -7.884533 ,  2.8345644,\n",
       "        -2.596789 ], dtype=float32),\n",
       " 'CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C': array([12.629958 , -2.5522537,  2.462859 , ..., -1.3853052,  5.499753 ,\n",
       "        -5.546703 ], dtype=float32),\n",
       " 'CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1': array([ 8.745991 , -4.206792 ,  7.3318167, ..., -6.190039 ,  3.9901555,\n",
       "        -0.1042214], dtype=float32),\n",
       " 'CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1': array([ 9.655052  , -3.0325642 ,  7.1258497 , ..., -4.4443183 ,\n",
       "         4.2252927 ,  0.10441989], dtype=float32),\n",
       " 'CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31': array([11.704153  , -0.53073204,  7.832902  , ..., -3.1031373 ,\n",
       "         6.4642987 ,  0.27013898], dtype=float32),\n",
       " 'CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O': array([11.535933 , -2.017937 ,  7.9334283, ..., -1.2558022,  6.309749 ,\n",
       "         1.3889067], dtype=float32),\n",
       " 'CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O': array([ 1.0086542e+01, -3.3482065e+00,  7.5104637e+00, ...,\n",
       "        -3.0446002e+00,  4.0926056e+00, -4.1571856e-03], dtype=float32),\n",
       " 'CC(C)CC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1': array([ 9.033349  , -3.1974037 ,  8.581959  , ..., -3.8266315 ,\n",
       "         5.070078  , -0.45591295], dtype=float32),\n",
       " 'CC(C)CC1C(=O)N2CCC[C@H]2C2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12': array([12.034841 , -2.529044 ,  6.8889246, ..., -3.8626974,  6.0562444,\n",
       "         1.2992022], dtype=float32),\n",
       " 'CC(C)CC1CC(C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O': array([ 9.474943  , -1.553682  ,  8.126802  , ..., -3.8044755 ,\n",
       "         4.67546   ,  0.02003163], dtype=float32),\n",
       " 'CC(C)CCNCC(=O)NC(c1ccccc1)c1ccccc1': array([10.073259 , -3.9149418,  7.545246 , ..., -4.35822  ,  4.3781643,\n",
       "        -0.8984956], dtype=float32),\n",
       " 'CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1': array([11.217103 , -2.6899853,  7.685165 , ..., -3.5679932,  4.4911847,\n",
       "         1.1547027], dtype=float32),\n",
       " 'CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C1CCS(=O)(=O)C1': array([12.6186   , -1.7433393,  6.7436943, ..., -4.3251553,  6.555731 ,\n",
       "         3.3367934], dtype=float32),\n",
       " 'CC(C)CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S': array([10.164034 , -1.936274 ,  7.7284465, ..., -3.8132823,  6.117293 ,\n",
       "         2.10925  ], dtype=float32),\n",
       " 'CC(C)CN=C(S)Nc1ccc(Oc2ccccc2)cc1': array([ 9.162242 , -5.011654 ,  8.419953 , ..., -3.34913  ,  5.563267 ,\n",
       "         1.7676535], dtype=float32),\n",
       " 'CC(C)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12': array([10.411007 , -4.5646086,  6.218454 , ..., -6.083764 ,  4.992627 ,\n",
       "        -0.6025205], dtype=float32),\n",
       " 'CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1': array([10.288488 , -2.420428 ,  7.346868 , ..., -3.3308072,  3.4358   ,\n",
       "         2.1509378], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.097756 , -4.23121  ,  3.846003 , ..., -1.5573564,  7.3559093,\n",
       "        -1.8984401], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.404193 , -4.29862  ,  3.8974426, ..., -1.5632738,  6.960256 ,\n",
       "        -2.061882 ], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.348327 , -4.4109087,  3.986161 , ..., -1.8652107,  7.3846307,\n",
       "        -1.6914396], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C': array([ 9.978564 , -4.381078 ,  4.0127764, ..., -1.2925823,  7.4249415,\n",
       "        -2.0062284], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.707124  , -2.7853909 ,  7.2297664 , ..., -2.9947875 ,\n",
       "         6.025987  ,  0.21497452], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.639294  , -2.7502737 ,  7.1609964 , ..., -3.0098574 ,\n",
       "         6.1910605 ,  0.29675496], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.057129  , -2.7707589 ,  7.558647  , ..., -2.8330119 ,\n",
       "         5.987286  ,  0.28143513], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.517558  , -3.1490066 ,  7.2082515 , ..., -2.95977   ,\n",
       "         5.9907155 , -0.01540607], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.68762   , -1.651866  ,  7.5516796 , ..., -2.4849086 ,\n",
       "         6.1647396 ,  0.24272448], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C': array([10.645618  , -1.6336677 ,  6.9680066 , ..., -2.726349  ,\n",
       "         5.90525   ,  0.28531075], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C': array([10.926379  , -1.7338622 ,  7.5755024 , ..., -2.3659582 ,\n",
       "         5.877732  , -0.08535904], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([10.378584  , -1.6901882 ,  7.541941  , ..., -2.5445855 ,\n",
       "         6.1350765 ,  0.25596368], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.545863  , -1.7053598 ,  7.2862716 , ..., -2.3304129 ,\n",
       "         6.4167256 , -0.04429239], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C': array([11.406084 , -1.9396939,  7.20617  , ..., -2.0589979,  6.268315 ,\n",
       "        -0.2637954], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C': array([ 1.1398846e+01, -1.7647612e+00,  7.6164198e+00, ...,\n",
       "        -2.3202238e+00,  6.2835808e+00,  1.1037290e-02], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([11.356359  , -1.8140929 ,  7.68724   , ..., -2.3276098 ,\n",
       "         6.0254264 ,  0.22391546], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C': array([ 9.943686 , -4.2784114,  4.0251107, ..., -1.7041043,  7.5722466,\n",
       "        -1.9793992], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([ 9.772551 , -3.94282  ,  3.811961 , ..., -1.9635284,  7.702145 ,\n",
       "        -1.9928379], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([ 9.88323  , -4.3383875,  4.158445 , ..., -1.4777693,  7.6230226,\n",
       "        -2.0714512], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.783318  , -2.530219  ,  6.9464602 , ..., -2.8287888 ,\n",
       "         6.009814  ,  0.30820012], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.901598 , -2.6279807,  6.9729314, ..., -2.825919 ,  6.2626157,\n",
       "         0.423571 ], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.716934 , -2.657928 ,  7.1187882, ..., -2.9844635,  5.719157 ,\n",
       "         0.1064387], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.048953  , -1.9385839 ,  7.0099883 , ..., -2.0197725 ,\n",
       "         5.9411826 ,  0.11360526], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C': array([11.151589  , -1.6806831 ,  7.134466  , ..., -2.1909702 ,\n",
       "         5.959457  ,  0.31081825], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.139395  , -1.5933505 ,  7.408728  , ..., -2.2458944 ,\n",
       "         6.345499  ,  0.15443164], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C': array([11.254794  , -1.9258392 ,  7.7429676 , ..., -2.261963  ,\n",
       "         6.2353835 ,  0.03001398], dtype=float32),\n",
       " 'CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([10.711261  , -1.7278163 ,  7.274071  , ..., -2.879495  ,\n",
       "         6.077771  ,  0.07949919], dtype=float32),\n",
       " 'CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1': array([11.476949  , -5.6440873 ,  6.1243076 , ..., -3.818823  ,\n",
       "         6.4268208 ,  0.11793053], dtype=float32),\n",
       " 'CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1': array([11.676149 , -1.3442856,  6.9597893, ..., -1.4161277,  5.017523 ,\n",
       "         0.3020149], dtype=float32),\n",
       " 'CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1': array([11.314304  , -1.5897567 ,  7.513177  , ..., -2.525286  ,\n",
       "         5.028056  , -0.01444119], dtype=float32),\n",
       " 'CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O': array([10.172854 , -3.2665074,  8.076952 , ..., -3.7534456,  3.9506   ,\n",
       "        -1.4330624], dtype=float32),\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12': array([12.160206 , -1.5283308,  6.8683643, ..., -2.4822567,  5.8214765,\n",
       "         1.9988923], dtype=float32),\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12': array([12.120506 , -1.4724307,  6.8581038, ..., -2.5125334,  5.799313 ,\n",
       "         2.0339172], dtype=float32),\n",
       " 'CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12': array([11.5693245 , -2.0317233 ,  7.390076  , ..., -1.9120183 ,\n",
       "         6.0221496 ,  0.49006277], dtype=float32),\n",
       " 'CC(C)Cc1ccc(C(C)C(=O)O)cc1': array([ 8.670361 , -3.279111 ,  7.9060225, ..., -7.360352 ,  2.211726 ,\n",
       "        -2.5860322], dtype=float32),\n",
       " 'CC(C)Cc1ccc(C(C)C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1': array([ 9.842627  , -3.542103  ,  7.629783  , ..., -4.6780386 ,\n",
       "         5.2579565 , -0.47904646], dtype=float32),\n",
       " 'CC(C)Cc1ccc([C@H](C)C(=O)O)cc1': array([ 8.781574 , -3.192493 ,  7.7623034, ..., -7.3257627,  2.2652507,\n",
       "        -2.4826589], dtype=float32),\n",
       " 'CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1': array([ 9.750959 , -3.0152974,  6.7923827, ..., -6.084584 ,  3.674308 ,\n",
       "        -1.2413648], dtype=float32),\n",
       " 'CC(C)Cn1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21': array([ 1.0021403e+01, -4.4273486e+00,  7.6784754e+00, ...,\n",
       "        -4.3311982e+00,  5.6401052e+00, -5.3765178e-03], dtype=float32),\n",
       " 'CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21': array([10.259775  , -4.433228  ,  7.520834  , ..., -4.4616575 ,\n",
       "         4.8018646 , -0.35252708], dtype=float32),\n",
       " 'CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C': array([ 9.968476 , -2.8279033,  4.808876 , ..., -9.466848 ,  5.395218 ,\n",
       "        -2.3108113], dtype=float32),\n",
       " 'CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C': array([10.79498  , -4.47054  ,  6.968593 , ..., -4.9300632,  5.3396187,\n",
       "        -1.2303166], dtype=float32),\n",
       " 'CC(C)N1C(=O)c2ccccc2NS1(=O)=O': array([ 8.536793 , -3.4355977,  6.2696586, ..., -7.3050475,  1.8098547,\n",
       "        -2.5504477], dtype=float32),\n",
       " 'CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1': array([ 9.121354 , -2.938276 ,  7.0103545, ..., -3.7577186,  3.146501 ,\n",
       "         1.5149975], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.361397 , -4.7652116,  3.9809918, ..., -1.9077429,  7.016304 ,\n",
       "        -2.5637362], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.335006 , -4.6910415,  3.7792933, ..., -1.7673506,  7.4173064,\n",
       "        -2.7382019], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.604909 , -5.0863333,  3.906615 , ..., -1.7410114,  7.492446 ,\n",
       "        -2.4615993], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.196555 , -1.8685515,  7.108845 , ..., -1.096592 ,  5.79137  ,\n",
       "         1.9506674], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.07929  , -2.2484303,  7.7542853, ..., -1.2112811,  5.4798007,\n",
       "         1.3733797], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.148232 , -1.9737889,  6.9622207, ..., -1.3510995,  5.8152456,\n",
       "         1.8512521], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.295544 , -4.540627 ,  3.6647854, ..., -1.8472488,  7.1655498,\n",
       "        -2.3739862], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.515573 , -4.2594786,  3.9799333, ..., -1.764791 ,  7.071501 ,\n",
       "        -2.2476802], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.769103 , -2.1033778,  7.096699 , ..., -1.4441655,  5.748696 ,\n",
       "         1.833942 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([ 1.0709523e+01, -2.9257090e+00,  6.7177830e+00, ...,\n",
       "        -3.4326801e+00,  5.8586559e+00,  5.5176020e-03], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.616979 , -2.9586627,  6.8943105, ..., -3.271139 ,  5.987793 ,\n",
       "        -0.1600011], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C': array([10.970797  , -2.8181934 ,  6.9173737 , ..., -3.380543  ,\n",
       "         6.036781  ,  0.25289792], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.770092  , -2.9496102 ,  7.124122  , ..., -3.604092  ,\n",
       "         5.991399  , -0.14437997], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.964947 , -2.9399583,  7.2012696, ..., -3.6112506,  5.5847325,\n",
       "         0.0907861], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.787633  , -3.0906074 ,  6.811547  , ..., -3.1021454 ,\n",
       "         5.783234  ,  0.52560556], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.138782  , -2.8738296 ,  6.8906407 , ..., -3.047459  ,\n",
       "         5.591805  ,  0.49375474], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.361429  , -1.9675663 ,  6.9883666 , ..., -2.7426136 ,\n",
       "         6.0214863 ,  0.21441317], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C': array([11.591038 , -1.7167251,  7.4089217, ..., -2.8636558,  5.735446 ,\n",
       "         0.351376 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([11.667037  , -1.7179804 ,  7.238519  , ..., -2.530274  ,\n",
       "         5.798423  ,  0.32593787], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.924112 , -2.6815155,  7.568139 , ..., -2.5064797,  5.12941  ,\n",
       "         0.3104723], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.000771  , -2.830432  ,  7.8266096 , ..., -2.6546443 ,\n",
       "         5.254908  ,  0.39301556], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.247238 , -2.538879 ,  7.421257 , ..., -2.5399697,  5.1567516,\n",
       "         0.5924043], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.1617775 , -2.8254962 ,  7.4618897 , ..., -2.5867848 ,\n",
       "         5.3360424 ,  0.50855726], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.446155 , -4.3018403,  3.8514388, ..., -2.027117 ,  6.0185866,\n",
       "        -1.0991666], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.37394  , -4.083453 ,  3.2485962, ..., -2.524445 ,  6.0460644,\n",
       "        -1.3482078], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.75694  , -4.42663  ,  3.8376575, ..., -2.0487976,  6.3184595,\n",
       "        -1.3134675], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.488232 , -4.251855 ,  3.9188786, ..., -2.338636 ,  6.117569 ,\n",
       "        -1.0878807], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.26453   , -3.3431728 ,  7.024425  , ..., -3.4993005 ,\n",
       "         5.004313  ,  0.27788943], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.083212  , -3.1738775 ,  7.011654  , ..., -3.638206  ,\n",
       "         5.1981397 ,  0.14839333], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.786032 , -2.039959 ,  6.533288 , ..., -3.5032327,  5.118161 ,\n",
       "        -0.1888808], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([11.0835495 , -2.6507995 ,  6.6312428 , ..., -3.1276662 ,\n",
       "         4.98166   ,  0.10533655], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([10.974488 , -2.1811042,  6.4660482, ..., -3.4835906,  5.1339226,\n",
       "        -0.1970427], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([11.2986555 , -2.3350368 ,  6.6924915 , ..., -3.380809  ,\n",
       "         5.0461626 , -0.07237524], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.7819    , -1.871966  ,  6.39839   , ..., -3.5871499 ,\n",
       "         5.1757474 , -0.15669847], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([10.878649  , -2.4792597 ,  6.4589357 , ..., -3.5705333 ,\n",
       "         4.836617  , -0.13744879], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([11.2723465 , -2.551103  ,  6.4860134 , ..., -3.6673424 ,\n",
       "         4.7078843 ,  0.14319259], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([11.15948   , -2.0753777 ,  6.6247797 , ..., -3.5921474 ,\n",
       "         4.9367375 , -0.07546896], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.6062975 , -3.1997337 ,  7.2942657 , ..., -3.5017729 ,\n",
       "         4.983272  ,  0.07157689], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.378129  , -3.4298885 ,  7.3758984 , ..., -3.5499208 ,\n",
       "         5.006769  , -0.17335188], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([ 1.1154105e+01, -3.3614247e+00,  7.4316244e+00, ...,\n",
       "        -3.5858486e+00,  4.8641057e+00,  4.7506094e-03], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.392526  , -3.3441103 ,  7.223663  , ..., -3.5833347 ,\n",
       "         5.0396624 , -0.20241821], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.941813  , -2.2680564 ,  7.7149487 , ..., -2.6364365 ,\n",
       "         5.466561  ,  0.19867122], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.593604  , -2.2851655 ,  7.587981  , ..., -2.4763415 ,\n",
       "         5.2178307 , -0.05916905], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.263444 , -1.6866095,  7.7146983, ..., -2.5154128,  5.250533 ,\n",
       "         0.8602253], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C': array([10.896269  , -2.0492635 ,  7.6317983 , ..., -2.2446873 ,\n",
       "         5.3934927 ,  0.55745155], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C': array([10.710419 , -2.0108113,  7.581781 , ..., -2.512052 ,  5.4214497,\n",
       "         0.6248133], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.066633 , -1.8508881,  7.7336655, ..., -2.445878 ,  5.9733367,\n",
       "         1.2197366], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.107776 , -1.7904311,  7.5963416, ..., -2.4943402,  5.860425 ,\n",
       "         1.4063817], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.547987 , -2.3121228,  6.99003  , ..., -3.0254989,  5.796672 ,\n",
       "         1.2113779], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C': array([11.090047 , -2.0275073,  6.7707653, ..., -2.787594 ,  5.581405 ,\n",
       "         1.070909 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C': array([11.034351 , -1.972479 ,  6.799695 , ..., -2.8364036,  5.6270123,\n",
       "         1.2536125], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.227514 , -2.1003392,  6.9008765, ..., -3.4169645,  5.242098 ,\n",
       "        -0.9880476], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.606719 , -2.3871243,  7.008357 , ..., -3.3964667,  5.473219 ,\n",
       "        -0.8705891], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.7522335, -2.3943846,  7.0996194, ..., -3.481313 ,  5.418008 ,\n",
       "        -0.9957641], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.647168 , -2.296177 ,  6.9812655, ..., -3.4818723,  5.4936123,\n",
       "        -0.8248745], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.609421 , -4.8433876,  4.0714955, ..., -2.1393666,  7.3358855,\n",
       "        -2.4469583], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([10.510878 , -4.523507 ,  3.6992621, ..., -1.9651088,  7.465243 ,\n",
       "        -2.4567294], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.112526 , -1.9593158,  7.5172114, ..., -1.3616925,  6.0654674,\n",
       "         1.8175936], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.288036  , -2.1825097 ,  7.0046806 , ..., -0.99757826,\n",
       "         5.701899  ,  1.7538995 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.983013 , -2.1901045,  7.449761 , ..., -1.2557344,  6.0750756,\n",
       "         1.6152213], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.066698 , -2.279878 ,  7.185938 , ..., -1.2225212,  5.936296 ,\n",
       "         1.9770598], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.659325 , -4.452041 ,  4.1202416, ..., -1.5429751,  7.1743793,\n",
       "        -2.3195186], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.400445 , -4.227083 ,  3.749606 , ..., -2.083833 ,  7.4359865,\n",
       "        -2.293376 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.22015  , -2.1291273,  7.2255735, ..., -1.3588138,  5.7497315,\n",
       "         2.261555 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.060241 , -2.1645205,  7.1086726, ..., -1.2808957,  5.9451413,\n",
       "         1.9296982], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.974416 , -2.455022 ,  7.306251 , ..., -1.2968664,  5.8753805,\n",
       "         1.698967 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.849773  , -2.7193332 ,  6.9249725 , ..., -3.401082  ,\n",
       "         5.748879  ,  0.06916863], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.5710335 , -2.8151407 ,  7.0404043 , ..., -3.1071384 ,\n",
       "         5.8861165 ,  0.21074939], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.390418  , -2.9535105 ,  7.0089283 , ..., -3.2477303 ,\n",
       "         5.7251964 , -0.09983516], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C': array([10.75048   , -2.7013757 ,  7.09348   , ..., -3.2593048 ,\n",
       "         6.141961  , -0.03556222], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.805282  , -3.266681  ,  7.295674  , ..., -3.6217632 ,\n",
       "         6.1396074 ,  0.20811152], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.976416  , -2.8976867 ,  6.936227  , ..., -3.4861922 ,\n",
       "         5.7508082 , -0.14389491], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.19625   , -2.786347  ,  7.0541444 , ..., -3.549157  ,\n",
       "         5.7617    ,  0.09346366], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.377644  , -2.0547926 ,  7.334125  , ..., -3.1905618 ,\n",
       "         5.54826   , -0.09117335], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C': array([10.926281 , -1.9578581,  7.301875 , ..., -3.3136232,  5.708152 ,\n",
       "        -0.2044428], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([11.305459  , -2.172724  ,  7.4262733 , ..., -2.989843  ,\n",
       "         5.7878213 , -0.03926402], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C': array([11.206746  , -1.9357796 ,  7.3589025 , ..., -3.1913686 ,\n",
       "         6.234502  ,  0.10875392], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C': array([11.053305  , -1.8909601 ,  7.278628  , ..., -3.0603929 ,\n",
       "         5.746943  , -0.07406497], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.934265  , -2.6546671 ,  7.4422874 , ..., -2.8961616 ,\n",
       "         5.2365336 ,  0.14721459], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.042384  , -2.68767   ,  7.436427  , ..., -3.131478  ,\n",
       "         5.3531632 ,  0.07970107], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.277153 , -2.8942144,  7.5446725, ..., -3.0110452,  5.312212 ,\n",
       "         0.301144 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.035517 , -1.6043264,  6.257966 , ..., -2.6514127,  5.6893463,\n",
       "         2.2554226], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.324137 , -2.3065274,  6.1555758, ..., -2.317481 ,  5.4101396,\n",
       "         2.034141 ], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C': array([ 1.1198865e+01, -3.4671354e+00,  7.1462574e+00, ...,\n",
       "        -3.7833111e+00,  4.8543634e+00,  3.2531619e-03], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C': array([11.060195  , -3.197435  ,  7.1455703 , ..., -3.9823008 ,\n",
       "         4.892554  ,  0.29614335], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C': array([11.288171  , -3.2747266 ,  7.1410456 , ..., -3.7806177 ,\n",
       "         4.8582687 ,  0.12064147], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.497736 , -2.4911609,  6.4400225, ..., -4.14394  ,  4.976803 ,\n",
       "        -0.3539015], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([10.829866  , -2.5404038 ,  6.662767  , ..., -3.6284454 ,\n",
       "         4.939257  , -0.24243605], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([11.13902   , -2.2704291 ,  6.91512   , ..., -3.6443663 ,\n",
       "         4.940857  , -0.05255401], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([10.977839  , -2.2580066 ,  6.6538925 , ..., -3.8631668 ,\n",
       "         4.9787846 , -0.18798155], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.635986  , -2.5636907 ,  6.462821  , ..., -3.8191364 ,\n",
       "         4.8106594 , -0.46699893], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C': array([10.734667  , -2.3765662 ,  6.6016726 , ..., -3.813745  ,\n",
       "         4.9764953 , -0.20356977], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C': array([10.71029  , -2.010382 ,  6.6062512, ..., -4.0988326,  5.0653315,\n",
       "        -0.3091587], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C': array([11.098542  , -2.3062346 ,  6.48793   , ..., -3.9206963 ,\n",
       "         4.7514343 , -0.54314566], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.750261  , -3.9071665 ,  7.068477  , ..., -3.733295  ,\n",
       "         5.0961943 , -0.33995816], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([11.430758  , -3.5643754 ,  7.2971764 , ..., -3.4603887 ,\n",
       "         4.7487483 , -0.05041939], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.3849   , -3.5004933,  7.304525 , ..., -3.5244048,  4.7868843,\n",
       "        -0.1599338], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.796045  , -2.053444  ,  7.23325   , ..., -2.936424  ,\n",
       "         5.1994104 ,  0.08499825], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.536438  , -2.3942091 ,  7.732754  , ..., -2.9325833 ,\n",
       "         5.7942505 ,  0.35850865], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C': array([10.438232 , -2.2125487,  7.479265 , ..., -2.8754318,  5.5817533,\n",
       "         0.6229222], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C': array([10.529132  , -2.2963784 ,  7.3901715 , ..., -2.8710785 ,\n",
       "         5.5670366 ,  0.48272473], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C': array([11.002803 , -2.1759045,  7.5966244, ..., -2.6649451,  5.7925863,\n",
       "         0.8014853], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([ 9.52391  , -4.1799226,  4.5872254, ..., -2.0672524,  7.143    ,\n",
       "        -1.6896093], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.034126 , -4.1285954,  4.67859  , ..., -1.9872336,  6.808273 ,\n",
       "        -1.4666035], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.820067 , -2.0756152,  6.81239  , ..., -2.1166353,  5.672574 ,\n",
       "         2.2245529], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C': array([11.047054 , -1.704179 ,  6.7340508, ..., -2.3594139,  5.8103266,\n",
       "         1.9496142], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C': array([10.835909 , -1.8575864,  6.7628875, ..., -2.3656106,  5.7509   ,\n",
       "         2.2027674], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C': array([10.956115  , -2.0402057 ,  6.8105183 , ..., -3.3477302 ,\n",
       "         5.4427204 , -0.96218085], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C': array([10.85427  , -2.2053878,  6.954082 , ..., -3.477993 ,  5.5202794,\n",
       "        -0.9765347], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C': array([10.669038 , -2.4277706,  6.892865 , ..., -3.3364043,  5.691897 ,\n",
       "        -1.1767908], dtype=float32),\n",
       " 'CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C': array([11.263957  , -1.843096  ,  6.863469  , ..., -2.5366933 ,\n",
       "         5.445643  , -0.38987723], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO': array([10.667876  , -2.058172  ,  7.1877174 , ..., -4.5757504 ,\n",
       "         5.443544  ,  0.11298436], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO': array([10.354497  , -2.1192014 ,  7.230498  , ..., -4.1679807 ,\n",
       "         5.3084636 , -0.01796877], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO': array([11.114419  , -2.476618  ,  7.347952  , ..., -3.4093835 ,\n",
       "         5.3665314 , -0.13849944], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO': array([11.444276 , -3.7538476,  3.5742097, ..., -2.2368045,  6.843568 ,\n",
       "        -2.1781619], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O': array([11.215969 , -3.6560373,  3.6476712, ..., -2.5435996,  6.6787224,\n",
       "        -2.2116418], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1': array([11.368866 , -3.7349963,  3.6406255, ..., -2.2272444,  7.186343 ,\n",
       "        -2.7002568], dtype=float32),\n",
       " 'CC(C)NC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1': array([12.118553 , -3.0092015,  7.0122724, ..., -2.7542403,  5.9398317,\n",
       "         0.8307747], dtype=float32),\n",
       " ...}"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "path = './smiles_emb/UniMolV2_emb1024.pkl'\n",
    "import pickle\n",
    "with open(path, 'rb') as f:\n",
    "    unimol_feat = pickle.load(f)\n",
    "\n",
    "unimol_feat"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "20341\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "<function dict.keys>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "print(len(unimol_feat))\n",
    "\n",
    "unimol_feat.keys"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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  "kernelspec": {
   "display_name": "boom",
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  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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