first commit

2025-09-22 20:06:39 +08:00
commit 8b3b8508b9
13 changed files with 7541 additions and 0 deletions
--- a/.gitignore
+++ b/.gitignore
@@ -0,0 +1,2 @@
+.venv/
+.DS_Store
--- a/.python-version
+++ b/.python-version
@@ -0,0 +1 @@
+3.12
--- a/README.md
+++ b/README.md
@@ -0,0 +1,57 @@
+
+## 设置启动时候的环境准备
+
+准备 uv 虚拟环境与国内 huggingface mirror 镜像
+
+```bash
+UV_PYTHON=python3.12 uv venv .venv
+source .venv/bin/activate
+uv pip install embedding-atlas ipykernel anywidget notebook rdkit pandas selfies==2.1.1 -i https://mirrors.tuna.tsinghua.edu.cn/pypi/web/simple
+streamlit run app.py
+export HF_HUB_OFFLINE=1
+export HF_ENDPOINT=https://hf-mirror.com
+```
+
+## 命令行生成嵌入可视化交互
+
+```bash
+embedding-atlas data/drugbank_pre_filtered_mordred_qed_id_selfies.csv --text smiles
+embedding-atlas data/drugbank_pre_filtered_mordred_qed_id_selfies.csv --export-application data/my_visualization.zip
+```
+
+`embedding-atlas`命令行使用方法
+
+```bash
+本地文件：embedding-atlas dataset.parquet
+Hugging Face 数据集：embedding-atlas huggingface_org/dataset_name
+指定文本列：embedding-atlas dataset.parquet --text text_column
+预计算坐标：embedding-atlas dataset.parquet --x projection_x --y projection_y
+```
+
+## 划分 MolGen 第一轮微调数据集
+
+```bash
+python script/split_drugbank.py \
+  --in-csv data/drugbank_pre_filtered_mordred_qed_id_selfies.csv \
+  --out-dir splits_v2 --seed 20250922 \
+  --train-ratio 0.8 --val-ratio 0.1 --test-ratio 0.1 \
+  --n_qed_bins 5 --n_mw_bins 5 --largest-first
+
+```
+
+产物：split_train.csv / split_val.csv / split_test.csv
+其中 split_val/test 中的分子绝不出现在训练，且整体 QED/MW 分布接近训练集，便于后续“用未见参考分子做条件生成并观察邻域覆盖”。
+
+## 合并分割的数据集进行可视化
+
+合并数据集
+
+```bash
+python3 ./script/merge_splits.py --input-dir splits_v2/ --output data/drugbank_split_merge.csv
+```
+
+可视化
+
+```bash
+embedding-atlas data/drugbank_split_merge.csv --text smiles
+```
--- a/analysis_mole.ipynb
+++ b/analysis_mole.ipynb
@@ -0,0 +1,138 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "499abdf6",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import os\n",
+    "\n",
+    "# 设置 Hugging Face 镜像\n",
+    "os.environ[\"HF_ENDPOINT\"] = \"https://hf-mirror.com\"\n",
+    "\n",
+    "# 如果是完全离线模式\n",
+    "# os.environ[\"HF_HUB_OFFLINE\"] = \"1\"\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "08edf2a5",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "183e4df62da84c9389f36d6e011f6be0",
+       "version_major": 2,
+       "version_minor": 1
+      },
+      "text/plain": [
+       "EmbeddingAtlasWidget()"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "from embedding_atlas.widget import EmbeddingAtlasWidget  \n",
+    "import pandas as pd   \n",
+    "  \n",
+    "df = pd.read_csv('data/drugbank_pre_filtered_mordred_qed_id_selfies.csv')    \n",
+    "  \n",
+    "# 计算投影  \n",
+    "from embedding_atlas.projection import compute_text_projection  \n",
+    "compute_text_projection(df, text=\"smiles\",  \n",
+    "    x=\"projection_x\", y=\"projection_y\", neighbors=\"neighbors\"  \n",
+    ")  \n",
+    "  \n",
+    "# 创建并显示 widget  \n",
+    "widget = EmbeddingAtlasWidget(df, text=\"smiles\",  \n",
+    "    x=\"projection_x\", y=\"projection_y\", neighbors=\"neighbors\"  \n",
+    ")  \n",
+    "  \n",
+    "# 确保在单独的单元格中显示  \n",
+    "widget"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "be723d90",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b67dc99218614138bf6657716f3739f8",
+       "version_major": 2,
+       "version_minor": 1
+      },
+      "text/plain": [
+       "EmbeddingAtlasWidget()"
+      ]
+     },
+     "execution_count": 5,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "import pandas as pd  \n",
+    "from embedding_atlas.projection import compute_text_projection  \n",
+    "from embedding_atlas.widget import EmbeddingAtlasWidget  \n",
+    "  \n",
+    "# 读取您的数据  \n",
+    "df = pd.read_csv('data/drugbank_pre_filtered_mordred_qed_id_selfies.csv')  \n",
+    "  \n",
+    "# 计算 SMILES 的文本嵌入和 2D 投影  \n",
+    "compute_text_projection(  \n",
+    "    df,   \n",
+    "    text=\"smiles\",        # 使用 SMILES 列作为文本输入  \n",
+    "    x=\"projection_x\",     # X 坐标列名  \n",
+    "    y=\"projection_y\",     # Y 坐标列名  \n",
+    "    neighbors=\"neighbors\" # 最近邻列名  \n",
+    ")  \n",
+    "\n",
+    "# 在 Jupyter 中显示可视化  \n",
+    "EmbeddingAtlasWidget(df, text=\"smiles\",   \n",
+    "                    x=\"projection_x\", y=\"projection_y\",   \n",
+    "                    neighbors=\"neighbors\")\n",
+    "  \n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "7e3bb412",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": ".venv",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.11"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
--- a/data/drugbank_pre_filtered_mordred_qed_id_selfies.csv
+++ b/data/drugbank_pre_filtered_mordred_qed_id_selfies.csv
--- a/data/drugbank_split_merge.csv
+++ b/data/drugbank_split_merge.csv
--- a/data/splits_v2/bin_edges_qed_mw.csv
+++ b/data/splits_v2/bin_edges_qed_mw.csv
@@ -0,0 +1,7 @@
+qed_edges,mw_edges
+0.0084459241737635,12.011
+0.3232548853666128,238.3152
+0.49339518483726397,307.44520000000006
+0.6317520639541354,383.51700000000017
+0.7507715729706491,479.10460000000023
+0.9339413767145556,4610.271999999987
--- a/data/splits_v2/split_test.csv
+++ b/data/splits_v2/split_test.csv
@@ -0,0 +1,232 @@
+id,smiles,QED,selfies,SMILES,MW,TPSA,LogP,HeavyAtoms,Scaffold,GroupKey,qed,QED_bin,MW_bin,Strata
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+D01240,[H][C@@]12[C@H](O)C[C@@]3([H])/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1(C)CC[C@@]1([H])[C@H](C)[C@H](O)CC[C@]21C,0.2472216940131739,[H][C@@][C@H1][Branch1][C][O][C][C@@][Branch1][C][H][/C][=Branch1][P][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring2][Ring2][=Branch1][Ring1][=Branch2][C],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)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,516.7190000000004,104.06000000000002,5.6661000000000055,37,C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]12,C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]12,0.2472216940131739,0,4,"(0, 4)"
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+D01337,[H][C@@]1(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@]([H])(NC(=O)/C(=N\O)c5nsc(N)n5)[C@@]4([H])SC3)C2=O)CCNC1,0.093949177109606,[H][C@@][Branch2][=Branch1][Ring1][N][C][C][/C][=Branch2][Branch1][#Branch1][=C][\C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@][Branch1][C][H][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][\O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@@][Ring2][Ring1][C][Branch1][C][H][S][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][S][=O][C][C][N][C][Ring2][Ring2][=Branch1],Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1,534.5800000000003,203.44,-1.4421999999999964,36,N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn1,0.093949177109606,0,4,"(0, 4)"
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+D01345,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,0.7377751534580852,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N],CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,303.33700000000005,76.38,3.588400000000001,22,c1ccc(CNc2ccccc2)cc1,c1ccc(CNc2ccccc2)cc1,0.7377751534580852,3,1,"(3, 1)"
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+D01356,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,0.4055796952281362,[C][S][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,384.49700000000007,63.60000000000001,5.163440000000004,27,O=C(/C=C/c1ccccc1)c1ccccc1,O=C(/C=C/c1ccccc1)c1ccccc1,0.4055796952281362,1,3,"(1, 3)"
+D01362,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,0.8604750415603676,[C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O],CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,315.482,23.47,4.265700000000003,22,c1csc(CCN[C@H]2CCc3ccccc3C2)c1,c1csc(CCN[C@H]2CCc3ccccc3C2)c1,0.8604750415603676,4,2,"(4, 2)"
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+D01372,[H][C@@]12CCC[C@]1([H])[C@@H](C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2,0.2296749085578938,[H][C@@][C][C][C][C@][Ring1][Branch1][Branch1][C][H][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Branch1][C],CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,679.8629999999999,179.56,2.4459000000000035,49,O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1,O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1,0.2296749085578938,0,4,"(0, 4)"
+D01377,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(c3cccnc3)=CC[C@@]21[H],0.6887813871003827,[H][C@@][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@][Ring2][Ring1][O][Ring1][N][H],C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,349.51800000000003,33.120000000000005,5.398600000000005,26,C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C1,C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C1,0.6887813871003827,3,2,"(3, 2)"
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+D01546,[H][C@]1([C@]2([H])NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)C[C@H](O)NC(=N)N1,0.0949851639201637,[H][C@][Branch2][=Branch1][Branch1][C@][Branch1][C][H][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][C][C][N][C][N][C][Ring2][Ring2][Branch2][=O][C][C@H1][Branch1][C][O][N][C][=Branch1][C][=N][N][Ring2][Ring2][P],N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1,685.6999999999997,390.35999999999984,-8.673130000000013,48,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O,0.0949851639201637,0,4,"(0, 4)"
+D01553,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.8998200956985529,[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,265.36,27.63,2.6949000000000014,20,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.8998200956985529,4,1,"(4, 1)"
+D01559,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,0.2310407817268838,[C][C][C][S][C][=N][C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][S],CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,522.5780000000002,138.44,2.0136999999999996,36,c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc1,c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc1,0.2310407817268838,0,4,"(0, 4)"
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+D01573,[H][C@](C)(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,0.5330554587335656,[H][C@][Branch1][C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,450.34500000000014,77.99,5.037700000000004,30,c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1,c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1,0.5330554587335656,2,3,"(2, 3)"
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+D01655,[H][C@@](CC)(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,0.4533184660974361,[H][C@@][Branch1][Ring1][C][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,415.43200000000013,101.38000000000002,3.7543000000000015,31,O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,0.4533184660974361,1,3,"(1, 3)"
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+D01960,Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1,0.6786560084660546,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C],Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1,254.37299999999996,17.07,4.403620000000004,19,O=C1/C(=C/c2ccccc2)C2CCC1C2,O=C1/C(=C/c2ccccc2)C2CCC1C2,0.6786560084660546,3,1,"(3, 1)"
+D01974,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.4045122533291335,[O][C][C@H1][O][C@@H1][Branch2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O],OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,390.38800000000003,139.84,0.44689999999999946,28,C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1,C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1,0.4045122533291335,1,3,"(1, 3)"
+D02002,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,0.379572117299691,[C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][C][O][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C],CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,496.6330000000002,101.49000000000001,3.8980000000000032,35,c1ccc(-c2nccnc2-c2ccccc2)cc1,c1ccc(-c2nccnc2-c2ccccc2)cc1,0.379572117299691,1,4,"(1, 4)"
+D02008,S=c1[nH]c2ccccc2s1,0.596342703094106,[S][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],S=c1[nH]c2ccccc2s1,167.25799999999998,15.79,2.9588900000000002,10,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,0.596342703094106,2,0,"(2, 0)"
+D02016,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,0.4090145937435253,[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O],O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,422.3960000000001,166.93999999999997,1.3082,28,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,0.4090145937435253,1,3,"(1, 3)"
+D02021,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0.2857389521919524,[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,748.299,182.33,3.8538000000000023,51,O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1,O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1,0.2857389521919524,0,4,"(0, 4)"
+D02032,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,0.3061280755255257,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1],CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,615.4910000000003,133.99,4.767300000000004,41,O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C2,O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C2,0.3061280755255257,0,4,"(0, 4)"
+D02035,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@]12[H],0.7496125838587024,[H][C@@][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][#C][C@@][Ring1][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][O][Ring2][Ring1][#Branch1][H],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,308.42100000000005,37.3,3.722800000000003,23,O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]13,O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]13,0.7496125838587024,3,2,"(3, 2)"
+D02038,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,0.1094539183929175,[O][C][=C][C][=C][C][Branch2][#Branch1][Branch1][C][=C][N][=C][Branch2][=Branch1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][C][=Branch2][Ring1][=Branch2][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][Branch2][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring2][N][=C][Ring2][Branch1][Ring1],Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,680.7640000000001,138.28000000000003,9.760799999999996,52,C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1,C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1,0.1094539183929175,0,4,"(0, 4)"
+D02042,C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,0.2951204363925523,[C][C@][Branch2][Ring2][#C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][O][Ring2][Ring2][Branch1],C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,534.4910000000002,101.12,4.967800000000004,38,c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1,c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1,0.2951204363925523,0,4,"(0, 4)"
+D02048,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,0.3577237568173835,[C][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=N][C][=C][C][=C][Branch1][#C][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,480.53200000000027,110.85000000000001,5.093520000000003,36,c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n1,c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n1,0.3577237568173835,1,4,"(1, 4)"
+D02054,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,0.5500210816153455,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,393.39900000000017,95.71000000000001,3.853520000000003,29,c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c1,c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c1,0.5500210816153455,2,3,"(2, 3)"
+D02059,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,0.5381350943617238,[C][=C][/C][O][C][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][-/Ring2][Ring2][Ring1],C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,472.58900000000017,68.74000000000001,4.964800000000004,35,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,0.5381350943617238,2,3,"(2, 3)"
+D02062,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0.4465512202139589,[C][C][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][=C][C][Branch1][C][N][=N][C][=C][N][Ring2][Ring1][=Branch2][Ring1][#Branch1],CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,465.5170000000001,118.50999999999999,3.3126000000000015,35,O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1,O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1,0.4465512202139589,1,3,"(1, 3)"
+D02066,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,0.6380121763709558,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,434.54800000000023,91.21000000000001,2.7964,32,c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1,c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1,0.6380121763709558,3,3,"(3, 3)"
+D02070,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,0.7720798335370949,[C][N][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1],CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,345.399,63.99,2.645600000000001,24,O=S(=O)(c1cccnc1)n1cccc1-c1ccccc1,O=S(=O)(c1cccnc1)n1cccc1-c1ccccc1,0.7720798335370949,4,2,"(4, 2)"
+D02074,[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@@H](C)CO2,0.7924971534172239,[H][C@@][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][O][Ring2][Ring1][=N],C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,405.35700000000014,100.86999999999999,0.9626999999999997,29,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C2,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C2,0.7924971534172239,4,3,"(4, 3)"
+D02077,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,0.5581669450324386,[C][N][N][=C][N][=C][Ring1][Branch1][C@H1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#Branch1][N][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,380.35800000000006,88.49000000000001,2.6285000000000007,28,O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1,O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1,0.5581669450324386,2,2,"(2, 2)"
+D02081,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,0.4888913017817663,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][F],CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,412.42800000000005,85.07000000000001,3.429000000000002,31,c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1,c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1,0.4888913017817663,1,3,"(1, 3)"
+D02084,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,0.742207162248136,[O][=C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][N][C][=Branch1][=Branch2][=C][Branch1][C][O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C@@H1][Ring1][Branch2][C][Ring1][P],O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,449.3850000000003,100.87,1.6343999999999999,32,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,0.742207162248136,3,3,"(3, 3)"
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+D02093,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,0.75036916148326,[N][#C][C][=C][C][=C][Branch1][=N][C@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C],N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,227.242,41.61,2.42948,17,c1ccc([C@H]2CCc3cncn32)cc1,c1ccc([C@H]2CCc3cncn32)cc1,0.75036916148326,3,0,"(3, 0)"
+D02097,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,0.3807792078379109,[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,560.4860000000001,95.09,5.354400000000004,38,O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn1,O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn1,0.3807792078379109,1,4,"(1, 4)"
+D02100,[H][C@@]12C[C@@]3([H])OC(C)=N[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C,0.6756078663027949,[H][C@@][C][C@@][Branch1][C][H][O][C][Branch1][C][C][=N][C@@][Ring1][#Branch1][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C@@][Ring1][P][Branch1][C][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Branch1][C][H][C@@][Ring2][Ring1][=Branch2][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C],CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,441.5240000000002,102.26,2.5632,32,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]21,0.6756078663027949,3,3,"(3, 3)"
+D02104,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,0.3565891422869935,[O][=C][Branch2][Ring2][#Branch2][/C][=C][\N][C][=N][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][Ring1][N][N][C][=C][N][=C][C][=N][Ring1][=Branch1],O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,443.311,97.62,3.386700000000001,31,O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn1,O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn1,0.3565891422869935,1,3,"(1, 3)"
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+D02111,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,0.157482219185411,[C][O][C][=C][C][=C][C][Branch2][Branch1][S][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C@H1][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O][=C][Ring2][Ring2][#Branch2][F],COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,631.5980000000003,102.56,5.535020000000003,45,O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc1,O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc1,0.157482219185411,0,4,"(0, 4)"
+D02115,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,0.2961647366588534,[O][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][#Branch1][C][=C][N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][S],O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,649.6700000000003,101.90000000000002,6.581400000000007,42,O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc1,O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc1,0.2961647366588534,0,4,"(0, 4)"
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+D02121,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1,0.6368222948475758,[O][=C][Branch2][Ring1][N][N][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1,376.334,66.48,2.4033000000000007,27,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1,0.6368222948475758,3,2,"(3, 2)"
+D02128,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,0.6857461575224179,[O][=C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][B][Branch1][C][O][O][Ring1][S],O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,297.141,95.86000000000001,0.4487999999999997,20,O=C(Cc1cccs1)N[C@@H]1BOCCC1,O=C(Cc1cccs1)N[C@@H]1BOCCC1,0.6857461575224179,3,1,"(3, 1)"
+D02131,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,0.4281496579360725,[C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][#C][N][C][C][C][O][C][C][Ring1][=Branch1],CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,552.7240000000003,121.10999999999999,2.6972000000000014,40,c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n1,c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n1,0.4281496579360725,1,4,"(1, 4)"
+D02137,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,0.2598475664508193,[C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][N][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring2][Ring1],CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,509.60000000000036,127.82000000000001,0.6850000000000034,36,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO1,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO1,0.2598475664508193,0,4,"(0, 4)"
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+D02147,CN1CCOC(c2ccccc2)c2ccccc2C1,0.7733298315151294,[C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],CN1CCOC(c2ccccc2)c2ccccc2C1,253.345,12.47,3.238000000000002,19,c1ccc(C2OCCNCc3ccccc32)cc1,c1ccc(C2OCCNCc3ccccc32)cc1,0.7733298315151294,4,1,"(4, 1)"
+D02151,[H][C@]12CC[C@]([H])(O1)[C@]1(C)C(=O)OC(=O)[C@@]12C,0.4212459594629734,[H][C@][C][C][C@][Branch1][C][H][Branch1][Ring2][O][Ring1][=Branch1][C@][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@][Ring1][Branch2][Ring1][=C][C],C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,196.20199999999997,52.60000000000001,0.6436,14,O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1,O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1,0.4212459594629734,1,0,"(1, 0)"
+D02154,CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21,0.3485928850006271,[C][O][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][C@@H1][Ring1][#Branch2][Ring2][Ring1][=Branch2],CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21,414.4610000000001,133.23999999999998,0.5220999999999996,27,O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]12,O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]12,0.3485928850006271,1,3,"(1, 3)"
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+D02339,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,0.3283219276191089,[Cl][C][=C][C][=C][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=C][C][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2],Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,535.5230000000003,38.74,5.4241000000000055,37,c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c1,c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c1,0.3283219276191089,1,4,"(1, 4)"
+D02346,[H][C@@]12CC[C@]([H])(O)[C@@]1(C)CC[C@]1([H])c3ccc(OC(=O)c4ccccc4)cc3CC[C@@]21[H],0.5842361578235644,[H][C@@][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@@][Ring2][Ring1][=C][Ring2][Ring1][Ring2][H],C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,376.4960000000002,46.53,5.122800000000005,28,O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc1,O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc1,0.5842361578235644,2,2,"(2, 2)"
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+D02422,c1ccc2sc(SNC3CCCCC3)nc2c1,0.8399410248536084,[C][=C][C][=C][S][C][Branch1][O][S][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P],c1ccc2sc(SNC3CCCCC3)nc2c1,264.4189999999999,24.92,4.2257000000000025,17,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,0.8399410248536084,4,1,"(4, 1)"
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+D02499,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(S(=O)(=O)O)c3)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C,0.3543114565983498,[H][C@@][C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C@@][Ring2][Ring1][#Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@][Ring2][Ring1][=C][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,576.6390000000005,155.26999999999998,3.007100000000001,40,O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]21,0.3543114565983498,1,4,"(1, 4)"
+D02508,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,0.7943028550339225,[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,251.72100000000003,79.99999999999999,1.5255000000000003,17,C1=NC=NCN1c1ccccc1,C1=NC=NCN1c1ccccc1,0.7943028550339225,4,1,"(4, 1)"
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+D02516,[H][C@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N1,0.5433932096189031,[H][C@][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][P],O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,444.53500000000014,96.25,2.766000000000001,33,O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,0.5433932096189031,2,3,"(2, 3)"
+D02521,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,0.8348104206667458,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C],CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,323.4220000000001,90.97999999999999,1.2544999999999995,22,c1nc(NC2CCC2)c2cc[nH]c2n1,c1nc(NC2CCC2)c2cc[nH]c2n1,0.8348104206667458,4,2,"(4, 2)"
+D02524,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,0.2897436215275152,[C][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring1][S][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring2][Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,581.6540000000003,61.440000000000005,8.048040000000006,42,O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc1,O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc1,0.2897436215275152,0,4,"(0, 4)"
+D02528,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,0.2989262390394097,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=N],CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,520.6150000000001,119.31,3.416900000000002,37,O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1,O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1,0.2989262390394097,0,4,"(0, 4)"
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+D02534,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,0.5081726960704563,[C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][Ring1][C][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O],C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,418.4570000000002,108.39,1.7849,31,C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1,C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1,0.5081726960704563,2,3,"(2, 3)"
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+D02549,O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0.3343114829794361,[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N],O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,418.39800000000014,167.91,-0.8912000000000002,30,O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc21,O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc21,0.3343114829794361,1,3,"(1, 3)"
+D02559,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,0.3590679168093468,[C][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][=N][C][=Branch1][C][=O][N][Branch1][P][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=N][C][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][F][C][=C][Ring2][Ring1][=C][Ring1][#C][C@@H1][Branch1][C][C][C][Ring2][Ring2][Branch1],C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,560.6050000000001,104.45000000000002,4.4814200000000035,41,O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1,O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1,0.3590679168093468,1,4,"(1, 4)"
+D02567,[H][C@@]12C[C@]1([H])c1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CC(F)(F)F)c34)c1C2(F)F,0.1009704019955641,[H][C@@][C][C@][Ring1][Ring1][Branch1][C][H][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][#Branch1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][Branch2][Ring1][C][C][#C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=Ring1][#C][C][=Ring2][Branch1][#Branch2][C][Ring2][Branch1][#C][Branch1][C][F][F],CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O,968.296,157.94,7.662800000000007,64,O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c12,O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c12,0.1009704019955641,0,4,"(0, 4)"
+D02573,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,0.4846019873490331,[O][=C][N][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F],O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,268.216,102.26,-1.5664999999999996,18,O=C1NCCCN1[C@H]1CCCO1,O=C1NCCCN1[C@H]1CCCO1,0.4846019873490331,1,1,"(1, 1)"
+D02587,CN(C)CCN(Cc1ccsc1)c1ccccn1,0.7967911857797699,[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1ccsc1)c1ccccn1,261.394,19.37,2.7113000000000005,18,c1ccc(NCc2ccsc2)nc1,c1ccc(NCc2ccsc2)nc1,0.7967911857797699,4,1,"(4, 1)"
+D02593,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,0.5649665871250638,[C][C][O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][NH1][C][=C][C][Ring1][N][=Ring1][Branch1][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][N],CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,422.5250000000002,74.79,4.925320000000004,31,c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc1,c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc1,0.5649665871250638,2,3,"(2, 3)"
+D02596,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O,0.2056443089092152,[C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][S][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring2][O][O],CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O,674.9720000000001,70.08,6.624500000000008,48,O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc21,O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc21,0.2056443089092152,0,4,"(0, 4)"
+D02599,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,0.7561838271258684,[C][C@H1][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O],C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,354.797,90.68,2.9249800000000006,25,O=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=O,O=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=O,0.7561838271258684,4,2,"(4, 2)"
+D02602,[H][C@]12SC(S[C@H]3CC[S@@+]([O-])C3)=C(C(=O)OCOC(=O)C(CC)CC)N1C(=O)[C@]2([H])[C@@H](C)O,0.2295727252254729,[H][C@][S][C][Branch1][N][S][C@H1][C][C][S@@+1][Branch1][C][O-1][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C@][Ring2][Ring1][O][Branch1][C][H][C@@H1][Branch1][C][C][O],CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,477.6260000000002,116.2,1.8019000000000003,30,O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN12,O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN12,0.2295727252254729,0,3,"(0, 3)"
+D02608,[H][C@]1([C@H](C(=O)OC)c2ccccc2)CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1,0.3534644741314993,[H][C@][Branch2][Ring1][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][N+1][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][#C],COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1,499.5200000000002,149.18,-0.279899999999998,36,O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc1,O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc1,0.3534644741314993,1,4,"(1, 4)"
+D02613,CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O,0.4837242090168431,[C][C][=C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring1][=C][C][Branch1][C][N][=O],CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O,277.25800000000004,130.24,-1.3591999999999989,18,O=C1N[C@@H]2C=CCN1C2,O=C1N[C@@H]2C=CCN1C2,0.4837242090168431,1,1,"(1, 1)"
+D02618,CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C,0.9104522664220828,[C][C][N][C][C][=N][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=C][C],CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C,302.16100000000006,67.15,2.0553999999999997,19,O=c1[nH]cnc2ccccc12,O=c1[nH]cnc2ccccc12,0.9104522664220828,4,1,"(4, 1)"
+D02622,CCCCCCCCCCCCN1CCCCCC1=O,0.4699221219535736,[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],CCCCCCCCCCCCN1CCCCCC1=O,281.4839999999999,20.310000000000002,5.309900000000005,20,O=C1CCCCCN1,O=C1CCCCCN1,0.4699221219535736,1,1,"(1, 1)"
+D02629,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,0.381630033224148,[C][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][C@H1][C][C][C@H1][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C],CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,630.831,107.97,4.678800000000004,44,c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc1,c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc1,0.381630033224148,1,4,"(1, 4)"
+D02633,Nc1ccnc(N)[n+]1[O-],0.3399122855065152,[N][C][=C][C][=N][C][Branch1][C][N][=N+1][Ring1][#Branch1][O-1],Nc1ccnc(N)[n+]1[O-],126.11900000000001,91.86999999999999,-1.1206,9,c1cnc[nH+]c1,c1cnc[nH+]c1,0.3399122855065152,1,0,"(1, 0)"
+D02636,[H][C@]12C[C@@H](OC(=O)c3ccccc3)C=C[C@]13CCN(C)Cc1ccc(OC)c(c13)O2,0.5896396812689976,[H][C@][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@][Ring1][#C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][=Branch1][=C][Ring1][Branch2][Ring1][=C][O][Ring2][Ring1][=N],COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2,391.46700000000016,48.00000000000001,3.7150000000000025,29,O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc1,O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc1,0.5896396812689976,2,3,"(2, 3)"
--- a/data/splits_v2/split_train.csv
+++ b/data/splits_v2/split_train.csv
--- a/data/splits_v2/split_val.csv
+++ b/data/splits_v2/split_val.csv
@@ -0,0 +1,232 @@
+id,smiles,QED,selfies,SMILES,MW,TPSA,LogP,HeavyAtoms,Scaffold,GroupKey,qed,QED_bin,MW_bin,Strata
+D01005,Cc1cc(C2CCCCC2)n(O)c(=O)c1,0.7185665096760774,[C][C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][=C],Cc1cc(C2CCCCC2)n(O)c(=O)c1,207.273,42.230000000000004,2.4417199999999992,15,O=c1cccc(C2CCCCC2)[nH]1,O=c1cccc(C2CCCCC2)[nH]1,0.7185665096760774,3,0,"(3, 0)"
+D01016,[H][C@]12Cc3ccc(cc3)Oc3c(O)c(OC)cc4c3[C@@]([H])(Cc3ccc(O)c(c3)Oc3cc1c(cc3OC)CCN2C)[N+](C)(C)CC4,0.2449408495712499,[H][C@][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C@@][Branch1][C][H][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring1][S][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Ring2][Ring2][Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=C],COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,609.7429999999999,80.62,6.701000000000008,45,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)NCC3,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)NCC3,0.2449408495712499,0,4,"(0, 4)"
+D01018,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0926381879262952,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring2][/C][=N][/N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][Branch1][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][Ring2][Ring1][#C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,877.0450000000004,220.14999999999995,5.6482200000000065,63,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,0.0926381879262952,0,4,"(0, 4)"
+D01025,[H][C@]12CCCCC[C@](C)(c3cc(O)ccc3C1)[C@H]2N,0.737432970307892,[H][C@][C][C][C][C][C][C@][Branch1][C][C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][S][C@H1][Ring1][P][N],C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,245.366,46.25,3.113600000000001,18,c1ccc2c(c1)C[C@@H]1CCCCCC2C1,c1ccc2c(c1)C[C@@H]1CCCCCC2C1,0.737432970307892,3,1,"(3, 1)"
+D01032,[H][C@@]12CC[C@@]3([H])NC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@]21[H],0.7351466700288803,[H][C@@][C][C][C@@][Branch1][C][H][N][C][=Branch1][C][=O][C][=C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][H][C][C][C@][Branch1][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring2][Ring1][=N][Ring1][=N][H],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,372.55300000000017,58.2,3.8145000000000024,27,O=C1C=CC2[C@H]3CCC4CCC[C@H]4[C@@H]3CC[C@H]2N1,O=C1C=CC2[C@H]3CCC4CCC[C@H]4[C@@H]3CC[C@H]2N1,0.7351466700288803,3,2,"(3, 2)"
+D01035,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0.3989019993697669,[O][=C][C][N][Branch2][Ring1][O][/N][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,314.257,118.05000000000001,1.7404999999999997,23,O=C1CN(/N=C/c2ccc(-c3ccccc3)o2)C(=O)N1,O=C1CN(/N=C/c2ccc(-c3ccccc3)o2)C(=O)N1,0.3989019993697669,1,2,"(1, 2)"
+D01041,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,0.0230912398641023,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N+1][Branch1][C][C][Branch2][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][=Branch1][=Branch1],COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,1029.2779999999996,144.9,9.029000000000005,74,O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1,O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1,0.0230912398641023,0,4,"(0, 4)"
+D01045,NC1=NC(=O)C(c2ccccc2)O1,0.6809458251088377,[N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],NC1=NC(=O)C(c2ccccc2)O1,176.17499999999998,64.67999999999999,0.5992000000000001,13,O=C1N=COC1c1ccccc1,O=C1N=COC1c1ccccc1,0.6809458251088377,3,0,"(3, 0)"
+D01054,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0.6542213588943052,[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,315.869,3.24,5.188000000000004,21,C=C1c2ccccc2Sc2ccccc21,C=C1c2ccccc2Sc2ccccc21,0.6542213588943052,3,2,"(3, 2)"
+D01062,Cc1cc(C(=O)NNCc2ccccc2)no1,0.7807773221849421,[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S],Cc1cc(C(=O)NNCc2ccccc2)no1,231.25500000000002,67.16,1.4176199999999997,17,O=C(NNCc1ccccc1)c1ccon1,O=C(NNCc1ccccc1)c1ccon1,0.7807773221849421,4,0,"(4, 0)"
+D01070,[H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@H](OC(=O)CS[C@@H]1C[C@H]2CC[C@@H](C1)N2C)C[C@@](C)(C=C)[C@@H](O)[C@@H]3C,0.3968262654096404,[H][C@@][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][C@@][Ring1][O][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][=C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][C],C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,517.7760000000004,66.84,5.251300000000007,36,O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC3,O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC3,0.3968262654096404,1,4,"(1, 4)"
+D01075,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.1999514521531543,[C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,700.7910000000002,115.69999999999999,4.573200000000004,51,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1,0.1999514521531543,0,4,"(0, 4)"
+D01077,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,0.5842742137821719,[C][C][=C][N][Branch1][#C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,242.23099999999997,104.54999999999998,-1.5142799999999992,17,O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1,O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1,0.5842742137821719,2,1,"(2, 1)"
+D01085,[H][C@@]1([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0.0728474283778534,[H][C@@][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Ring2][=O],CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,988.1789999999996,362.50999999999993,-2.500900000000012,69,O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,0.0728474283778534,0,4,"(0, 4)"
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+D01110,[H][C@]12Cc3ccc(cc3)Oc3c(OC)c(OC)cc4c3[C@@]([H])(Cc3ccc(OC)c(c3)Oc3cc1c(cc3OC)CC[N+]2(C)C)[N+](C)(C)CC4,0.2136603529319946,[H][C@][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@@][Branch1][C][H][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][C][Ring2][Ring2][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N+1][Ring2][Ring2][#Branch2][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][S],COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,652.8319999999999,55.38000000000001,7.451600000000009,48,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC3,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC3,0.2136603529319946,0,4,"(0, 4)"
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+D01127,[H][C@@]1(CS[C@@H]2CN3CCC2CC3)CN2C(=O)[C@H](Cc3ccc(N(C)C)cc3)N(C)C(=O)[C@]3([H])CCCN3C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC(=O)[C@H](c3ccccc3)NC(=O)[C@]2([H])CC1=O,0.2139016389243514,[H][C@@][Branch1][#C][C][S][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Ring2][Branch1][O][Branch1][C][H][C][C][Ring2][=Branch1][#Branch2][=O],CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,1022.2389999999991,231.20000000000002,2.323500000000009,73,O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn1,O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn1,0.2139016389243514,0,4,"(0, 4)"
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+D01232,[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,0.5512651961830369,[H][C@@][C][C][C@][Branch1][C][H][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C@@][Ring1][#C][Branch1][C][C][C][C][C][/C][Ring2][Ring1][Ring2][=C][\C][=C][\C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=C],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,412.6140000000003,60.69,5.090600000000006,30,C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]12,C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]12,0.5512651961830369,2,3,"(2, 3)"
+D01244,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0.8451550160132962,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,362.40700000000004,109.93,2.4247000000000005,25,c1ccc(Oc2ccccc2N2CCCC2)cc1,c1ccc(Oc2ccccc2N2CCCC2)cc1,0.8451550160132962,4,2,"(4, 2)"
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+D01309,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,0.8516726555149139,[C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,317.22999999999996,16.130000000000003,3.8374000000000024,19,C=C(c1ccccc1)c1cccnc1,C=C(c1ccccc1)c1cccnc1,0.8516726555149139,4,2,"(4, 2)"
+D01314,[H][C@@]12C=C(Cl)C3=CC(=O)[C@]4([H])C[C@]4([H])[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O,0.6166116116190478,[H][C@@][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C@][Ring1][#Branch2][Branch1][C][C][C@@][Ring1][S][Branch1][C][H][C][C][C@@][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=O],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,416.9450000000003,60.440000000000005,4.607600000000004,29,O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]12,O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]12,0.6166116116190478,2,3,"(2, 3)"
+D01318,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.6875579142294287,[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,340.4430000000001,46.53,2.7045000000000012,25,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,0.6875579142294287,3,2,"(3, 2)"
+D01322,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,0.651420729014751,[C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][=N],Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,352.34600000000006,108.75000000000001,2.8555200000000003,26,c1ccc(Oc2ccc3ccncc3c2)cc1,c1ccc(Oc2ccc3ccncc3c2)cc1,0.651420729014751,3,2,"(3, 2)"
+D01326,[H][C@@]12C=C(C)C[C@@](N)(/C1=C/C)c1ccc(=O)[nH]c1C2,0.6835351502151038,[H][C@@][C][=C][Branch1][C][C][C][C@@][Branch1][C][N][Branch1][=Branch1][/C][Ring1][Branch2][=C][/C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring2][Ring1][C],C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,242.32199999999997,58.88,1.9975,18,C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc12,C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc12,0.6835351502151038,3,1,"(3, 1)"
+D01329,C[C@H]1CNCCc2ccc(Cl)cc21,0.6712914663019366,[C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],C[C@H]1CNCCc2ccc(Cl)cc21,195.69299999999998,12.03,2.589200000000001,13,c1ccc2c(c1)CCNCC2,c1ccc2c(c1)CCNCC2,0.6712914663019366,3,0,"(3, 0)"
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+D01340,CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C,0.0099956680274301,[C][C][C][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C,1646.8740000000005,642.9799999999999,-4.099729999999994,118,O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC1,O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC1,0.0099956680274301,0,4,"(0, 4)"
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+D01351,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,0.5191742847910432,[C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][Ring2][Ring1][=Branch2],CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,392.49900000000014,85.35,3.148900000000001,29,O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]1,O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]1,0.5191742847910432,2,3,"(2, 3)"
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+D01371,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,0.6397394346969287,[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,349.4820000000002,70.83,3.5764000000000022,26,c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]1,c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]1,0.6397394346969287,3,2,"(3, 2)"
+D01376,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,0.6010508245322796,[C][C][O][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring1][=C][=O][=C][C][=C][Ring2][Ring1][O][O][C],CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,460.5080000000002,119.08,2.4342000000000006,32,O=C1c2ccccc2C(=O)N1Cc1ccccc1,O=C1c2ccccc2C(=O)N1Cc1ccccc1,0.6010508245322796,2,3,"(2, 3)"
+D01381,[H][C@@]12CN(CCCC(=O)c3ccc(F)cc3)CC[C@]1([H])N1CCN(C)c3cccc2c31,0.7198069073904805,[H][C@@][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][H][N][C][C][N][Branch1][C][C][C][=C][C][=C][C][Ring2][Ring1][=N][=C][Ring1][=Branch1][Ring1][O],CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,393.5060000000001,26.79,3.9165000000000036,29,O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc1,O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc1,0.7198069073904805,3,3,"(3, 3)"
+D01385,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,0.6281222024796653,[O][=C][N][C][C][N][Ring1][Branch1][C][C][N][C][C][C][Branch2][Ring1][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,440.9500000000002,40.510000000000005,4.627600000000004,31,O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1,O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1,0.6281222024796653,2,3,"(2, 3)"
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+D01406,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,0.3956927578102038,[C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][/C][Ring1][=C][=N][\N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C][O],CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,442.47500000000014,114.59,4.564840000000005,33,O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc1,O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc1,0.3956927578102038,1,3,"(1, 3)"
+D01409,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,0.3203311326860454,[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2],CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,390.36000000000007,186.45999999999998,-2.4346999999999985,28,c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c1,c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c1,0.3203311326860454,0,3,"(0, 3)"
+D01414,[H][C@]1(CNC(=O)c2ccc(Cl)s2)CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,0.7792136827945354,[H][C@][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][=N],O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,435.8890000000001,88.18,2.5199000000000007,29,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1,0.7792136827945354,4,3,"(4, 3)"
+D01419,COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,0.29912275738748,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][S],COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,475.6100000000004,51.160000000000004,6.939500000000007,34,c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,0.29912275738748,0,3,"(0, 3)"
+D01424,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0.606054227997806,[C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,424.5410000000002,89.87,3.051400000000001,31,c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1,c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1,0.606054227997806,2,3,"(2, 3)"
+D01430,[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2,0.7998067802808754,[H][C@][C][C@@H1][Branch1][Ring1][C][#N][N][Branch2][Ring1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][Ring2][Ring1][Branch2],N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,315.4170000000001,90.35000000000001,1.157979999999999,23,O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]21,O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]21,0.7998067802808754,4,2,"(4, 2)"
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+D01447,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,0.6307445123645383,[C][O][C][=C][C][=C][Branch2][Ring2][#C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][S],COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,459.5060000000003,110.75999999999999,2.699600000000001,34,O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc1,O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc1,0.6307445123645383,2,3,"(2, 3)"
+D01451,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,0.5241908173512971,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,386.48,70.67,4.639100000000004,28,C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1,C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1,0.5241908173512971,2,3,"(2, 3)"
+D01456,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,0.4216934451871201,[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,441.5350000000002,102.28999999999999,4.029580000000003,33,c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c1,c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c1,0.4216934451871201,1,3,"(1, 3)"
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+D02036,[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2,0.7655240247039157,[H][C@@][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Branch1][C][H][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C@@][Branch1][C][H][Branch2][Ring1][Ring2][C][C][C@][Ring1][#Branch1][Branch1][C][H][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][Branch1][Branch1][C][H][C][=Branch1][C][=O][C][Ring2][Ring1][P],C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,402.53100000000023,88.50999999999999,4.073300000000003,29,O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]21,O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]21,0.7655240247039157,4,3,"(4, 3)"
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+D02045,CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,0.188119807733545,[C][C][C@][C][=C][C][N][C][C][C@@][Branch2][#Branch1][S][C][=C][C][Branch2][Branch1][C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][N@][Branch2][Ring1][C][C][C][=C][Ring2][Ring1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][C][N][Branch1][C][C][C@H1][Ring2][Ring2][=Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch1][Ring2][Branch1][=Branch2],CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,816.943,133.87,5.078700000000006,59,C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]24,C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]24,0.188119807733545,0,4,"(0, 4)"
+D02049,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.6424098340620328,[O][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,370.79200000000003,99.26,2.6071999999999997,26,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,0.6424098340620328,3,2,"(3, 2)"
+D02055,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,0.6778051064598919,[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,393.4400000000002,124.09,1.2595999999999992,28,O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1,O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1,0.6778051064598919,3,3,"(3, 3)"
+D02060,[H][C@@]1(OC(=O)c2c[nH]c3ccccc23)C[C@]2([H])CC[C@]([H])(C1)N2C,0.8623995997288068,[H][C@@][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Branch1][C][H][C][C][C@][Branch1][C][H][Branch1][Branch1][C][Ring2][Ring1][Branch1][N][Ring1][Branch2][C],CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,284.3590000000001,45.33,2.9499000000000013,21,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc12,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc12,0.8623995997288068,4,1,"(4, 1)"
+D02064,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,0.3623253042445342,[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][O],CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,520.5040000000002,113.18,3.395300000000002,37,O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC1,O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC1,0.3623253042445342,1,4,"(1, 4)"
+D02067,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1,0.831072974287591,[C][N][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1,377.3660000000001,62.300000000000004,3.2757000000000014,27,O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc1,O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc1,0.831072974287591,4,2,"(4, 2)"
+D02071,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.309941005041945,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,469.6690000000001,29.540000000000003,7.217600000000008,35,O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1,O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0.309941005041945,0,3,"(0, 3)"
+D02075,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.1430874087072338,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,697.7780000000002,201.30999999999997,4.754120000000005,50,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1,0.1430874087072338,0,4,"(0, 4)"
+D02078,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1,0.0337498898649966,[C][N][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C@H1][Branch2][#Branch1][S][C][=C][C][=C][C][Branch2][#Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Branch1][=N][C][Ring2][=Branch1][=Branch2],CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1,1145.0699999999995,217.99999999999997,6.156600000000009,74,O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1,O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1,0.0337498898649966,0,4,"(0, 4)"
+D02082,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,0.7788736009496425,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring1][P],NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,320.396,72.94,2.591400000000001,24,c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c1,c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c1,0.7788736009496425,4,2,"(4, 2)"
+D02085,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,0.3878703691582943,[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,454.8700000000003,107.74000000000001,5.6381200000000025,32,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1,0.3878703691582943,1,3,"(1, 3)"
+D02090,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,0.5410269555469094,[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][#Branch2][C@][O][C][C@][Branch1][Ring1][C][O][Branch1][Ring2][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][O],CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,436.88800000000003,108.61000000000001,1.3564999999999994,30,c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc1,c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc1,0.5410269555469094,2,3,"(2, 3)"
+D02094,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,0.2374898570302952,[C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring2][=Branch1],CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,623.6420000000004,132.61,3.7505000000000024,44,O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn1,O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn1,0.2374898570302952,0,4,"(0, 4)"
+D02098,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,0.5376107076331194,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N][F],CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,477.4430000000002,89.33000000000001,3.5315800000000026,33,O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC2,O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC2,0.5376107076331194,2,3,"(2, 3)"
+D02101,Cc1ccc(-c2ccc(C)cn2)nc1,0.6806543931034141,[C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring1][=N],Cc1ccc(-c2ccc(C)cn2)nc1,184.242,25.78,2.760440000000001,14,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,0.6806543931034141,3,0,"(3, 0)"
+D02105,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,0.5684562681095354,[N][C][=N][C][Branch2][Ring2][O][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N][F],Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,440.76500000000016,121.68,1.9177000000000002,30,O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc12,O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc12,0.5684562681095354,2,3,"(2, 3)"
+D02108,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,0.4654453209405146,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,469.9480000000004,79.38000000000001,5.1551000000000045,33,O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c1,O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c1,0.4654453209405146,1,3,"(1, 3)"
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+D02132,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,0.4131561812525344,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][N][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][#C],COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,446.5550000000001,77.33,4.183600000000003,33,c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1,c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1,0.4131561812525344,1,3,"(1, 3)"
+D02138,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.4771433854195005,[N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N],NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,428.9240000000002,120.16,2.1489000000000003,30,O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1,O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1,0.4771433854195005,1,3,"(1, 3)"
+D02142,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,0.579466172433434,[C][S][C][=N][C][=C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Branch1][C][Cl][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,359.665,37.91,6.037300000000001,21,c1ccc(Oc2ccc3[nH]cnc3c2)cc1,c1ccc(Oc2ccc3[nH]cnc3c2)cc1,0.579466172433434,2,2,"(2, 2)"
+D02145,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,0.3521921877728202,[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][C][C][Branch1][C][C][=O][=N][Ring2][Ring1][C],COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,584.105,85.86,5.090000000000003,40,c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1,c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1,0.3521921877728202,1,4,"(1, 4)"
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+D02152,[H][C@@]12Cc3c(F)cc(NC(=O)CN4CCCC4)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,0.2161043359903892,[H][C@@][C][C][=C][Branch1][C][F][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@][Ring1][#C][Branch1][C][H][C][Ring2][Ring2][=Branch2],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,558.5630000000002,193.73,0.29400000000000115,40,O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C2,O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C2,0.2161043359903892,0,4,"(0, 4)"
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+D02159,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,0.489371901978273,[C][C][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][N],CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,444.4710000000002,64.99000000000001,5.053420000000005,30,c1ccc(OCCCSc2ccccc2)cc1,c1ccc(OCCCSc2ccccc2)cc1,0.489371901978273,1,3,"(1, 3)"
+D02165,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,0.3740380384480267,[N][C@@H1][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][S][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][C][C@H1][Ring2][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,534.5670000000003,119.12999999999998,4.490000000000004,39,O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,0.3740380384480267,1,4,"(1, 4)"
+D02170,[H]OC(=O)[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@@]([H])(O[H])CC[C@]43C)[C@@]1([H])[C@]([H])(C(=C)C)CC2,0.4360977414316996,[H][O][C][=Branch1][C][=O][C@@][C][C][C@][Branch1][C][C][C@][Branch1][C][H][Branch2][Ring2][O][C][C][C@@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][H][Branch1][Ring1][O][H][C][C][C@][Ring2][Ring1][C][Ring1][N][C][C@@][Ring2][Ring1][=N][Branch1][C][H][C@][Branch1][C][H][Branch1][=Branch1][C][=Branch1][C][=C][C][C][C][Ring2][Ring2][Branch1],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]12,456.7110000000003,57.53,7.089500000000009,33,C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C1,C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C1,0.4360977414316996,1,3,"(1, 3)"
+D02174,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,0.3463330582394302,[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,524.6910000000001,108.48000000000002,4.823620000000004,37,c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1,c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1,0.3463330582394302,1,4,"(1, 4)"
+D02178,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.5205776680639962,[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,467.6540000000002,64.09,3.2401000000000018,34,O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1,O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1,0.5205776680639962,2,3,"(2, 3)"
+D02181,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,0.2554754512604677,[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][C][O][C][C][=C][Ring2][Ring1][O],CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,592.7620000000001,114.10000000000001,6.539440000000007,42,O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC2,O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC2,0.2554754512604677,0,4,"(0, 4)"
+D02184,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,0.0160068027113415,[C][C@@H1][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][=N][=O],C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,1394.5949999999998,494.22,-3.4035000000000175,97,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN1,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN1,0.0160068027113415,0,4,"(0, 4)"
+D02189,[H][C@@]12c3c(cc(C)c(OC)c3O)C[C@@H]([C@H](O)N3[C@H]4COC(=O)[C@]5(CS[C@H](c6c(OC(C)=O)c(C)c7c(c64)OCO7)[C@]31[H])NCCc1c5[nH]c3ccc(OC)cc13)N2C,0.1728029394039162,[H][C@@][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch1][C][O][N][C@H1][C][O][C][=Branch1][C][=O][C@][Branch2][Ring2][N][C][S][C@H1][Branch2][Ring1][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][O][Ring2][Ring1][Ring2][O][C][O][Ring1][=Branch1][C@][Ring2][Ring1][=Branch2][Ring2][Ring2][Branch2][H][N][C][C][C][=C][Ring2][Ring1][=Branch2][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][N][Ring2][Branch1][Branch2][C],COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4,784.8880000000001,164.28,4.188940000000003,56,O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12,O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12,0.1728029394039162,0,4,"(0, 4)"
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+D02204,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,0.2569479791185302,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][=N][O][Ring2][Ring2][Ring2],CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,560.6800000000004,106.16000000000001,5.856500000000005,40,O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1,O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1,0.2569479791185302,0,4,"(0, 4)"
+D02208,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,0.6379909002470271,[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][N][N][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O][C][=C][Ring1][P][Cl][=N][NH1][C][Ring2][Ring1][=Branch2][=O],CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,435.2270000000001,146.51999999999998,2.0982800000000004,29,O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]1,O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]1,0.6379909002470271,3,3,"(3, 3)"
+D02211,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,0.58922341156434,[C][C][Branch1][C][O][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][Ring1][=C][=N][NH1][Ring2][Ring1][=Branch2],CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,398.85400000000004,119.62,2.6700799999999996,28,O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n1,O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n1,0.58922341156434,2,3,"(2, 3)"
+D02219,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,0.336518429726495,[O][C@@][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][C][=N][Ring2][Ring1][C],O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,527.4000000000002,85.95,4.6342000000000025,37,c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc1,c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc1,0.336518429726495,1,4,"(1, 4)"
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+D02243,[H][C@]12CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([H])(CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@]([H])([C@@H](C)O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2,0.0255502858643926,[H][C@][C][S][S][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][H][Branch2][Branch1][Branch2][C][S][S][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][Ring2][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch2][Ring1],CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O,1681.9149999999997,718.13,-8.148299999999987,113,O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN1,O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN1,0.0255502858643926,0,4,"(0, 4)"
+D02250,CCN(CC)CCc1nc(-c2ccccc2)no1,0.784241753231449,[C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],CCN(CC)CCc1nc(-c2ccccc2)no1,245.32600000000002,42.160000000000004,2.6209000000000007,18,c1ccc(-c2ncon2)cc1,c1ccc(-c2ncon2)cc1,0.784241753231449,4,1,"(4, 1)"
+D02256,Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,0.754531986185172,[C][N][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C],Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,239.271,39.07,1.4150000000000003,16,O=c1cc[nH]c2ccccc12,O=c1cc[nH]c2ccccc12,0.754531986185172,4,1,"(4, 1)"
+D02269,CC(=O)OC1CN2CCC1CC2,0.5395192406329529,[C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],CC(=O)OC1CN2CCC1CC2,169.224,29.54,0.6436999999999999,12,C1CN2CCC1CC2,C1CN2CCC1CC2,0.5395192406329529,2,0,"(2, 0)"
+D02280,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.80038859366372,[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][=C],Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,275.35100000000006,94.30000000000001,0.36232000000000025,17,O=S1(=O)CCCc2ccccc21,O=S1(=O)CCCc2ccccc21,0.80038859366372,4,1,"(4, 1)"
+D02294,[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C,0.7144914102401916,[H][C@@][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C@@][Ring1][=N][Branch1][C][H][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][=C][C],CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,403.5260000000002,46.50000000000001,4.064700000000003,30,O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc1,O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc1,0.7144914102401916,3,3,"(3, 3)"
+D02304,[H][C@]12SCC(C[n+]3cccc4c3CCC4)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC)c1csc(N)n1,0.2055036455078856,[H][C@][S][C][C][Branch1][#C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][\O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,514.5890000000003,153.92000000000002,-1.0438999999999956,35,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn1,0.2055036455078856,0,4,"(0, 4)"
+D02309,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,0.5692267993614909,[C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O],C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,302.41400000000004,43.370000000000005,4.002000000000003,22,O=C1C=CC(OC(=O)C2CC2)C1,O=C1C=CC(OC(=O)C2CC2)C1,0.5692267993614909,2,1,"(2, 1)"
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+D02340,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCC3CCCC3)CC[C@@]21[H],0.5017591238230261,[H][C@@][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][S][H],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,412.6140000000003,43.370000000000005,6.400500000000007,30,O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC1,O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC1,0.5017591238230261,2,3,"(2, 3)"
+D02347,[H][C@@]12CC[C@]([H])(OC(=O)CCC3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H],0.6227170001015171,[H][C@@][C][C][C@][Branch1][C][H][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C@@][Ring1][S][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][N][H],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,396.57100000000025,46.53,6.130500000000006,29,O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12,O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12,0.6227170001015171,2,3,"(2, 3)"
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+D02473,[H][C@@]1(C(=O)N(c2cncc(F)c2)[C@]([H])(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)CCC(=O)N1c1cc(C#N)ccn1,0.4429869547987632,[H][C@@][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@][Branch1][C][H][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2],N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,582.9700000000001,119.28999999999999,4.324580000000004,41,O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc1,O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc1,0.4429869547987632,1,4,"(1, 4)"
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+D02514,[H][C@]12SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1,0.0511176621671106,[H][C@][S][C][C][Branch2][Ring2][Ring1][C][N+1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][C][C][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][=N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O,752.2279999999998,256.9,-0.18169999999999598,50,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn1,0.0511176621671106,0,4,"(0, 4)"
+D02517,CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N,0.0096257262911143,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][C][C][Ring1][=N][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N],CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N,4610.271999999987,1622.780000000001,8.620159999999972,295,O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]1,O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]1,0.0096257262911143,0,4,"(0, 4)"
+D02522,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,0.6951676749276839,[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=O],CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,337.379,77.24000000000001,3.6231000000000027,25,c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1,c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1,0.6951676749276839,3,2,"(3, 2)"
+D02525,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,0.5013077252659314,[C][O][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][=C],COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,450.9300000000001,88.93,4.265420000000003,32,O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]1,O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]1,0.5013077252659314,2,3,"(2, 3)"
+D02529,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,0.7334449348650799,[C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][=N][C][=C][N][=C][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][N][Ring1][N][Ring1][=Branch2],CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,380.374,78.32,2.9079000000000006,27,c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]1,c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]1,0.7334449348650799,3,2,"(3, 2)"
+D02532,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,0.7462733211519809,[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=C][C][C@][Ring1][S][Branch1][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,356.4620000000001,74.6,2.752900000000001,26,O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]21,0.7462733211519809,3,2,"(3, 2)"
+D02535,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,0.3942447654838286,[C][N][C][=C][Branch2][Branch1][N][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1][=N][C][=N][N][Ring2][Ring1][N][C][=Ring2][Ring1][#C][C][=N][Ring2][Ring2][Ring2],Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,498.57000000000016,106.28999999999999,2.6077000000000004,37,c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1,c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1,0.3942447654838286,1,4,"(1, 4)"
+D02538,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,0.5532138256622311,[C][C][=C][N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][N][C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][=N],Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,401.47400000000016,79.83,1.9632399999999994,30,O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12,O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12,0.5532138256622311,2,3,"(2, 3)"
+D02542,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21,0.016439683931909,[C][C][Branch1][C][C][C][Branch2][=Branch2][N][/C][=C][/C][=C][Branch2][Branch1][#C][O][C][=C][C][=C][Branch2][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][C][/C][=Branch2][Ring2][=N][=C][/C][=C][/N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring2][=Branch1][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][#Branch1][#Branch2],CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21,1326.521,411.7699999999999,6.877400000000009,91,O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1,O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1,0.016439683931909,0,4,"(0, 4)"
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+D02578,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,0.3066783507750039,[C][O][C@][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][F][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][C][C@H1][Branch2][Ring1][=Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][C][Ring2][Ring2][Branch1],CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,533.6120000000002,135.53,4.200140000000003,39,O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC1,O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC1,0.3066783507750039,0,4,"(0, 4)"
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+D02614,[H][C@]1([C@H](O)CO)OB([C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)O[C@]1([H])[C@H](O)CO,0.1732943391690488,[H][C@][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][B][Branch2][Ring2][Branch2][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C@][Ring2][Ring2][C][Branch1][C][H][C@H1][Branch1][C][O][C][O],CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]([C@H](O)CO)[C@@H]([C@H](O)CO)O1,530.3870000000003,183.35999999999999,-1.1335999999999966,38,O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn1,O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn1,0.1732943391690488,0,4,"(0, 4)"
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+D02630,[H][C@@]12CC(=O)N1[C@@H](C(=O)[O-])[C@](C)(Cn1cc[n+](C)n1)S2(=O)=O,0.4234149806094993,[H][C@@][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][Branch1][N][C][N][C][=C][N+1][Branch1][C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1,314.32300000000004,116.27999999999999,-3.4283999999999963,21,O=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=O,O=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=O,0.4234149806094993,1,2,"(1, 2)"
+D02634,Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,0.3579882549863993,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,380.45100000000014,69.67,7.993040000000006,29,c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc1,c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc1,0.3579882549863993,1,2,"(1, 2)"
+D02638,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0.4250969653633709,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][N+1][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Ring1][=C],C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,358.14000000000004,0.0,4.466600000000004,20,c1ccc2c(c1)C[NH2+]C2,c1ccc2c(c1)C[NH2+]C2,0.4250969653633709,1,2,"(1, 2)"
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -0,0 +1,15 @@
+[project]
+name = "mole-embedding-atlas"
+version = "0.1.0"
+description = "Add your description here"
+readme = "README.md"
+requires-python = ">=3.12"
+dependencies = [
+    "embedding-atlas",
+    "ipykernel",
+    "anywidget",
+    "notebook",
+    "rdkit",
+    "pandas",
+    "selfies==2.1.1",
+]
--- a/script/merge_splits.py
+++ b/script/merge_splits.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python3
+"""Merge split CSVs into a single file with split source labels."""
+
+import argparse
+from pathlib import Path
+
+import pandas as pd
+
+# Mapping of split CSV filenames to numeric labels for the source column
+SPLIT_LABELS = {
+    "split_test.csv": 1,
+    "split_train.csv": 2,
+    "split_val.csv": 3,
+}
+
+DEFAULT_COLUMN_NAME = "split_source"
+
+
+def parse_args() -> argparse.Namespace:
+    repo_root = Path(__file__).resolve().parent.parent
+    parser = argparse.ArgumentParser(
+        description=
+        "Combine split_*.csv files from splits_v2 and label their origin with integers."
+    )
+    parser.add_argument(
+        "--input-dir",
+        type=Path,
+        default=repo_root / "splits_v2",
+        help="Directory containing split_*.csv files (default: %(default)s)",
+    )
+    parser.add_argument(
+        "--output",
+        type=Path,
+        default=repo_root / "data" / "merged_splits.csv",
+        help="Destination CSV path (default: %(default)s)",
+    )
+    parser.add_argument(
+        "--column-name",
+        default=DEFAULT_COLUMN_NAME,
+        help="Name for the source column (default: %(default)s)",
+    )
+    return parser.parse_args()
+
+
+def main() -> None:
+    args = parse_args()
+
+    if not args.input_dir.is_dir():
+        raise SystemExit(f"Input directory not found: {args.input_dir}")
+
+    frames = []
+    for filename, label in SPLIT_LABELS.items():
+        csv_path = args.input_dir / filename
+        if not csv_path.is_file():
+            raise SystemExit(f"Missing expected split file: {csv_path}")
+        df = pd.read_csv(csv_path)
+        df[args.column_name] = label
+        frames.append(df)
+
+    if not frames:
+        raise SystemExit("No split CSV files were loaded.")
+
+    merged = pd.concat(frames, ignore_index=True)
+    args.output.parent.mkdir(parents=True, exist_ok=True)
+    merged.to_csv(args.output, index=False)
+    print(f"Merged {len(frames)} files with {len(merged)} rows into {args.output}")
+
+
+if __name__ == "__main__":
+    main()
--- a/script/split_drugbank.py
+++ b/script/split_drugbank.py
@@ -0,0 +1,304 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+结构感知 + 分布对齐 的 DrugBank 数据集划分脚本
+- 读取 CSV（至少包含 SELFIES 或 SMILES 之一，建议还包含 qed）
+- 计算 SMILES（若仅有 SELFIES），构建 RDKit Mol
+- 计算 Bemis-Murcko Scaffold、分子量等基本属性
+- 以 scaffold 为分组单元进行分层划分（train/val/test）
+- 对齐 QED/MW 分布（分箱 + 贪心平衡）
+- 输出三份 CSV：split_train.csv / split_val.csv / split_test.csv
+
+结构感知 + 分布对齐 的 DrugBank 数据集划分脚本（修正版）
+- 关键修复：分配策略改为【容量优先 + 分布对齐】，避免 TRAIN=0 的偏置
+"""
+
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+结构感知 + 分布对齐 的 DrugBank 数据集划分脚本（修正版）
+- 关键修复：分配策略改为【容量优先 + 分布对齐】，避免 TRAIN=0 的偏置
+"""
+
+import argparse
+from pathlib import Path
+import math
+import hashlib
+from collections import defaultdict, Counter
+
+import pandas as pd
+import numpy as np
+
+from rdkit import Chem
+from rdkit.Chem.Scaffolds import MurckoScaffold
+from rdkit.Chem import Descriptors
+
+try:
+    import selfies as sf
+except Exception:
+    sf = None
+
+def to_smiles_from_selfies(s):
+    if pd.isna(s) or not isinstance(s, str) or not s.strip():
+        return None
+    if sf is None:
+        return None
+    try:
+        smi = sf.decoder(s)
+        mol = Chem.MolFromSmiles(smi)
+        if mol is None:
+            return None
+        return Chem.MolToSmiles(mol)
+    except Exception:
+        return None
+
+def canonicalize_smiles(s):
+    if pd.isna(s) or not isinstance(s, str) or not s.strip():
+        return None
+    mol = Chem.MolFromSmiles(s)
+    if mol is None:
+        return None
+    return Chem.MolToSmiles(mol)
+
+def bemis_murcko_scaffold(smiles):
+    if smiles is None:
+        return None
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is None:
+        return None
+    try:
+        scaf = MurckoScaffold.GetScaffoldForMol(mol)
+        if scaf is None:
+            return None
+        return Chem.MolToSmiles(scaf)
+    except Exception:
+        return None
+
+def calc_basic_props(smiles):
+    mol = Chem.MolFromSmiles(smiles) if smiles else None
+    if mol is None:
+        return (np.nan, np.nan, np.nan, np.nan)
+    mw = Descriptors.MolWt(mol)
+    tpsa = Descriptors.TPSA(mol)
+    logp = Descriptors.MolLogP(mol)
+    heavy = mol.GetNumHeavyAtoms()
+    return (mw, tpsa, logp, heavy)
+
+def hash_str(x):
+    return int(hashlib.md5(x.encode('utf-8')).hexdigest(), 16)
+
+def bin_by_edges(x, edges):
+    if isinstance(x, float) and math.isnan(x):
+        return -1
+    for i in range(1, len(edges)):
+        if x <= edges[i]:
+            return i-1
+    return len(edges) - 2
+
+def hist_distance_L2(h1, h2):
+    keys = set(h1.keys()) | set(h2.keys())
+    return math.sqrt(sum((h1.get(k,0) - h2.get(k,0))**2 for k in keys))
+
+def main():
+    ap = argparse.ArgumentParser()
+    ap.add_argument("--in-csv", required=True)
+    ap.add_argument("--out-dir", default=".")
+    ap.add_argument("--seed", type=int, default=2025)
+    ap.add_argument("--train-ratio", type=float, default=0.8)
+    ap.add_argument("--val-ratio", type=float, default=0.1)
+    ap.add_argument("--test-ratio", type=float, default=0.1)
+    ap.add_argument("--n_qed_bins", type=int, default=5)
+    ap.add_argument("--n_mw_bins", type=int, default=5)
+    # 新增：控制是否按 scaffold 大小降序分配（推荐 True）
+    ap.add_argument("--largest-first", action="store_true", default=True)
+    args = ap.parse_args()
+
+    np.random.seed(args.seed)
+
+    out_dir = Path(args.out_dir)
+    out_dir.mkdir(parents=True, exist_ok=True)
+
+    df = pd.read_csv(args.in_csv)
+
+    def col_like(name_candidates):
+        for nc in name_candidates:
+            idx = [i for i,c in enumerate(df.columns) if c.lower()==nc.lower()]
+            if idx:
+                return df.columns[idx[0]]
+        return None
+
+    col_smiles = col_like(["smiles", "canonical_smiles"])
+    col_selfies = col_like(["selfies"])
+    col_id = col_like(["id","molid","drug_id"])
+    col_qed = col_like(["qed"])
+
+    if col_smiles is None:
+        if col_selfies is None:
+            raise SystemExit("需要 SMILES 或 SELFIES 至少一个列。")
+        df["SMILES"] = df[col_selfies].map(to_smiles_from_selfies)
+        col_smiles = "SMILES"
+    else:
+        df["SMILES"] = df[col_smiles]
+
+    df["SMILES"] = df["SMILES"].map(canonicalize_smiles)
+    df = df[~df["SMILES"].isna()].copy()
+    df = df.drop_duplicates(subset=["SMILES"])
+
+    props = df["SMILES"].map(calc_basic_props)
+    df["MW"] = [p[0] for p in props]
+    df["TPSA"] = [p[1] for p in props]
+    df["LogP"] = [p[2] for p in props]
+    df["HeavyAtoms"] = [p[3] for p in props]
+
+    df["Scaffold"] = df["SMILES"].map(bemis_murcko_scaffold)
+    df["GroupKey"] = np.where(df["Scaffold"].isna(), df["SMILES"], df["Scaffold"])
+
+    if col_qed is None:
+        df["qed"] = np.nan
+    else:
+        df["qed"] = pd.to_numeric(df[col_qed], errors="coerce")
+
+    def compute_edges(series, n_bins):
+        ser = series.dropna()
+        if len(ser) < n_bins:
+            return np.linspace(ser.min() if len(ser)>0 else 0,
+                               ser.max() if len(ser)>0 else 1,
+                               n_bins+1)
+        qs = np.linspace(0,1,n_bins+1)
+        return np.quantile(ser, qs)
+
+    qed_edges = compute_edges(df["qed"], args.n_qed_bins)
+    mw_edges  = compute_edges(df["MW"],  args.n_mw_bins)
+
+    df["QED_bin"] = df["qed"].map(lambda x: bin_by_edges(x, qed_edges))
+    df["MW_bin"]  = df["MW"].map(lambda x: bin_by_edges(x, mw_edges))
+    df["Strata"] = list(zip(df["QED_bin"], df["MW_bin"]))
+
+    group2idx = defaultdict(list)
+    for i, g in enumerate(df["GroupKey"]):
+        group2idx[g].append(i)
+
+    group_hist = {g: Counter(df.loc[idxs, "Strata"].tolist())
+                  for g, idxs in group2idx.items()}
+    global_hist = Counter(df["Strata"].tolist())
+
+    total = len(df)
+    target_counts = {
+        "train": int(round(total * args.train_ratio)),
+        "val":   int(round(total * args.val_ratio)),
+        "test":  int(round(total * args.test_ratio)),
+    }
+    diff = total - sum(target_counts.values())
+    if diff != 0:
+        target_counts["train"] += diff
+
+    global_ratio = {
+        "train": args.train_ratio,
+        "val":   args.val_ratio,
+        "test":  args.test_ratio,
+    }
+    target_hist = {split: {k: v * r for k, v in global_hist.items()}
+                   for split, r in global_ratio.items()}
+
+    splits = {"train": [], "val": [], "test": []}
+    split_counts = {"train": 0, "val": 0, "test": 0}
+    split_hist = {"train": Counter(), "val": Counter(), "test": Counter()}
+
+    scaffolds = list(group2idx.keys())
+    rng = np.random.RandomState(args.seed)
+
+    # 关键：按组大小降序（先放大的）
+    if args.largest_first:
+        scaffolds.sort(key=lambda g: len(group2idx[g]), reverse=True)
+    else:
+        rng.shuffle(scaffolds)
+
+    def remaining_capacity(split):
+        return target_counts[split] - split_counts[split]
+
+    for g in scaffolds:
+        idxs = group2idx[g]
+        g_size = len(idxs)
+        g_hist = group_hist[g]
+
+        # 计算每个 split 的剩余容量
+        caps = {s: remaining_capacity(s) for s in ["train","val","test"]}
+
+        # 优先考虑【仍有正容量】的 split
+        positive_splits = [s for s,c in caps.items() if c > 0]
+
+        # 如果都有容量<=0，说明目标配额已满；退化为“最小溢出优先”
+        candidate_splits = positive_splits if positive_splits else ["train","val","test"]
+
+        # 在候选中，综合“容量优先 + 分布对齐（L2更小）”
+        best = None
+        for s in candidate_splits:
+            cap = caps[s]
+            proj_hist = split_hist[s] + g_hist
+            l2 = hist_distance_L2(proj_hist, target_hist[s])
+
+            # 排序键：
+            #   1) -max(cap, 0): 正容量越大越好；都负时此项=0
+            #   2) abs(min(cap, 0)): 负容量越小（溢出越少）越好
+            #   3) l2: 分布差越小越好
+            key = (-max(cap, 0), abs(min(cap, 0)), l2)
+
+            if (best is None) or (key < best[0]):
+                best = (key, s)
+
+        chosen = best[1]
+
+        splits[chosen].append(g)
+        split_counts[chosen] += g_size
+        split_hist[chosen] += g_hist
+
+    # 收集索引
+    idx_train, idx_val, idx_test = [], [], []
+    for g in splits["train"]:
+        idx_train.extend(group2idx[g])
+    for g in splits["val"]:
+        idx_val.extend(group2idx[g])
+    for g in splits["test"]:
+        idx_test.extend(group2idx[g])
+
+    df_train = df.iloc[sorted(idx_train)].copy()
+    df_val   = df.iloc[sorted(idx_val)].copy()
+    df_test  = df.iloc[sorted(idx_test)].copy()
+
+    def report(name, sub):
+        print(f"\n== {name} ==")
+        print(f"size = {len(sub)}")
+        h = Counter(sub["Strata"].tolist())
+        for k, v in h.most_common(8):
+            print(f"  {k}: {v}")
+        print("  QED mean/std:", np.nanmean(sub["qed"]), np.nanstd(sub["qed"]))
+        print("  MW  mean/std:", np.nanmean(sub["MW"]),  np.nanstd(sub["MW"]))
+
+    print(f"Total: {len(df)} (targets: {target_counts})")
+    report("TRAIN", df_train)
+    report("VAL",   df_val)
+    report("TEST",  df_test)
+
+    out_train = out_dir / "split_train.csv"
+    out_val   = out_dir / "split_val.csv"
+    out_test  = out_dir / "split_test.csv"
+    df_train.to_csv(out_train, index=False)
+    df_val.to_csv(out_val, index=False)
+    df_test.to_csv(out_test, index=False)
+
+    edges = pd.DataFrame({
+        "qed_edges": list(qed_edges) + [np.nan]*(max(len(mw_edges),len(qed_edges))-len(qed_edges)),
+        "mw_edges":  list(mw_edges)  + [np.nan]*(max(len(mw_edges),len(qed_edges))-len(mw_edges)),
+    })
+    edges.to_csv(out_dir / "bin_edges_qed_mw.csv", index=False)
+
+    # 额外提示：打印容量偏差
+    print("\nFinal counts vs targets:")
+    for s in ["train","val","test"]:
+        print(f"  {s}: {split_counts[s]} / {target_counts[s]} (delta={split_counts[s]-target_counts[s]})")
+
+    print(f"\nSaved:\n  {out_train}\n  {out_val}\n  {out_test}\n  {out_dir/'bin_edges_qed_mw.csv'}")
+    print("\n验证/测试阶段，仅使用 split_val / split_test 作为 feed-chemical。")
+
+if __name__ == "__main__":
+    main()