├── Notebooks ├── Bouysset_mols2grid.ipynb ├── Landrum_WhatsNew.ipynb └── data │ ├── RGD_sets │ └── data │ │ └── jm201503u.sdf │ ├── aromatic_bridge_mols.sdf │ ├── aromatic_bridge_qs.sdf │ ├── aromatic_neighbors_mols.sdf │ ├── aromatic_neighbors_queries.sdf │ ├── drugcentral_filtered.tsv │ ├── five_ring_mols.sdf │ └── five_ring_queries.sdf ├── Presentations ├── Awale_SAScoreModifications.pdf ├── Bauer_MultiobjectiveReactionSimilarity.pdf ├── Boström_DeepFMPO_v3D.pdf ├── Clevert_Img2Mol.pdf ├── Humer_Heberle_CIME.pdf ├── Kromann_Quantum.pdf ├── Landrum_StateOfTheToolkit.pdf ├── Landrum_Welcome.pdf ├── Mary_Datamol.pdf ├── Mayo_MScreen.pdf ├── Noga_Building_MS_assays.pdf ├── Probst_DRFP.pdf ├── Riniker_noeETKDG.pdf ├── Sayle_RDKitInorganics.pdf ├── Skalkin_ChemInTheBrowser.pdf ├── Spiegel_Automated_Analog_Generation.pdf ├── Sydow_TeachOpenCADD.pdf ├── Thakkar_BrowserBasedExploration.pdf ├── Tosco_RDKit-based_JS_Component.pdf └── Zabolotna_SynthI.pdf ├── README.md ├── environment.yml └── info └── agenda.pdf /Notebooks/Bouysset_mols2grid.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": { 6 | "slideshow": { 7 | "slide_type": "slide" 8 | } 9 | }, 10 | "source": [ 11 | "# Interactive visualization and filtering of small molecule datasets with mols2grid\n", 12 | "\n", 13 | "A (short) tutorial by Cédric Bouysset - RDKit UGM 2021\n", 14 | "\n", 15 | "\n", 16 | "\"Open\n", 17 | "\n", 18 | "\n", 19 | "
\n", 20 | "\n", 21 | "`mols2grid` is a Python package for 2D molecular visualization, focused on Jupyter notebooks.\n", 22 | "\n", 23 | "💻 **GitHub**: https://github.com/cbouy/mols2grid\n", 24 | "\n", 25 | "👏 **Acknowledgments**:\n", 26 | "* Contributors: [@fredrikw](https://github.com/fredrikw), [@JustinChavez](https://github.com/JustinChavez)\n", 27 | "* Conda maintainer: [@hadim](https://github.com/hadim)\n", 28 | "* Tutorials/code snippets: [@PatWalters](https://practicalcheminformatics.blogspot.com/2021/07/viewing-clustered-chemical-structures.html), [@czodrowskilab](https://github.com/czodrowskilab/5minfame/blob/main/2021_09_02-czodrowski-mols2grid.ipynb), [@dataprofessor](https://www.youtube.com/watch?v=0rqIwSeUImo), [@iwatobipen](https://iwatobipen.wordpress.com/2021/06/13/draw-molecules-on-jupyter-notebook-rdkit-mols2grid/), [@JustinChavez](https://blog.reverielabs.com/building-web-applications-from-python-scripts-with-streamlit/)\n", 29 | "\n", 30 | "This tutorial covers the basics on how to use mols2grid and some more advanced use cases. \n", 31 | "It requires beginner knowledge with pandas and RDKit, and for the (optional) more advanced features some beginner knowledge in JavaScript, HTML and CSS may be necessary." 32 | ] 33 | }, 34 | { 35 | "cell_type": "code", 36 | "execution_count": null, 37 | "metadata": { 38 | "slideshow": { 39 | "slide_type": "subslide" 40 | } 41 | }, 42 | "outputs": [], 43 | "source": [ 44 | "# Install requirements for the tutorial\n", 45 | "!pip install rdkit-pypi mols2grid ipywidgets py3Dmol" 46 | ] 47 | }, 48 | { 49 | "cell_type": "code", 50 | "execution_count": null, 51 | "metadata": { 52 | "slideshow": { 53 | "slide_type": "slide" 54 | } 55 | }, 56 | "outputs": [], 57 | "source": [ 58 | "import mols2grid\n", 59 | "import pandas as pd\n", 60 | "from rdkit import Chem\n", 61 | "from rdkit.Chem import Descriptors, Draw\n", 62 | "from ipywidgets import interact, widgets\n", 63 | "import urllib\n", 64 | "from IPython.display import display\n", 65 | "import py3Dmol" 66 | ] 67 | }, 68 | { 69 | "cell_type": "markdown", 70 | "metadata": { 71 | "slideshow": { 72 | "slide_type": "slide" 73 | } 74 | }, 75 | "source": [ 76 | "## The data\n", 77 | "\n", 78 | "List of drugs approved by the FDA and others downloaded from [DrugCentral](https://drugcentral.org/), prefiltered to only contain the first 200 compounds with a molecular weight below 600 g/mol. You can get the raw dataset [here](https://unmtid-shinyapps.net/download/DrugCentral/20200516/structures.smiles.tsv)." 79 | ] 80 | }, 81 | { 82 | "cell_type": "code", 83 | "execution_count": null, 84 | "metadata": { 85 | "scrolled": true, 86 | "slideshow": { 87 | "slide_type": "-" 88 | } 89 | }, 90 | "outputs": [], 91 | "source": [ 92 | "# read the dataset\n", 93 | "df = pd.read_csv(\"https://raw.githubusercontent.com/cbouy/UGM_2021/main/Notebooks/data/drugcentral_filtered.tsv\", sep=\"\\t\")\n", 94 | "df[\"mol\"] = df[\"SMILES\"].apply(Chem.MolFromSmiles)\n", 95 | "# compute some descriptors\n", 96 | "df[\"MolWt\"] = df[\"mol\"].apply(Descriptors.ExactMolWt)\n", 97 | "df[\"LogP\"] = df[\"mol\"].apply(Descriptors.MolLogP)\n", 98 | "df[\"NumHDonors\"] = df[\"mol\"].apply(Descriptors.NumHDonors)\n", 99 | "df[\"NumHAcceptors\"] = df[\"mol\"].apply(Descriptors.NumHAcceptors)\n", 100 | "# reformat the dataframe\n", 101 | "df.drop(columns=[\"mol\"], inplace=True)\n", 102 | "df.rename(columns={\"INN\": \"Name\", \"CAS_RN\": \"CAS\"}, inplace=True)\n", 103 | "print(f\"{len(df)} molecules read\")\n", 104 | "df.head()" 105 | ] 106 | }, 107 | { 108 | "cell_type": "markdown", 109 | "metadata": { 110 | "slideshow": { 111 | "slide_type": "slide" 112 | } 113 | }, 114 | "source": [ 115 | "## The basics\n", 116 | "\n", 117 | "- The input can be a DataFrame, a list of RDKit molecules, or an SDFile. The other arguments are optional." 118 | ] 119 | }, 120 | { 121 | "cell_type": "code", 122 | "execution_count": null, 123 | "metadata": { 124 | "scrolled": false, 125 | "slideshow": { 126 | "slide_type": "-" 127 | } 128 | }, 129 | "outputs": [], 130 | "source": [ 131 | "mols2grid.display(\n", 132 | " df,\n", 133 | " # set the fields displayed on the grid\n", 134 | " subset=[\"ID\", \"img\", \"CAS\"],\n", 135 | " # set the fields displayed on mouse hover\n", 136 | " tooltip=[\"Name\", \"MolWt\"],\n", 137 | ")" 138 | ] 139 | }, 140 | { 141 | "cell_type": "markdown", 142 | "metadata": { 143 | "slideshow": { 144 | "slide_type": "-" 145 | } 146 | }, 147 | "source": [ 148 | "- You can make simple text searches using the text bar on the bottom right: try with `acid` for example\n", 149 | "- But we can also make substructure queries by clicking on 🔎 > SMARTS and search for `C(=O)-[OH]`\n", 150 | "- Next, let's sort our molecules by molecular weight (click again to reverse the order)\n", 151 | "- Finally, select a couple of molecules (click on the checkbox) and you can then export you selection to a SMILES file (clipboard copy is blocked on Colab unfortunately)" 152 | ] 153 | }, 154 | { 155 | "cell_type": "markdown", 156 | "metadata": { 157 | "slideshow": { 158 | "slide_type": "fragment" 159 | } 160 | }, 161 | "source": [ 162 | "The main point of mols2grid is that the widget let's you access your selections from Python afterwards:" 163 | ] 164 | }, 165 | { 166 | "cell_type": "code", 167 | "execution_count": null, 168 | "metadata": { 169 | "slideshow": { 170 | "slide_type": "-" 171 | } 172 | }, 173 | "outputs": [], 174 | "source": [ 175 | "mols2grid.get_selection()" 176 | ] 177 | }, 178 | { 179 | "cell_type": "code", 180 | "execution_count": null, 181 | "metadata": { 182 | "slideshow": { 183 | "slide_type": "-" 184 | } 185 | }, 186 | "outputs": [], 187 | "source": [ 188 | "# retrieve the corresponding entries in the dataframe\n", 189 | "df.iloc[list(mols2grid.get_selection().keys())]" 190 | ] 191 | }, 192 | { 193 | "cell_type": "markdown", 194 | "metadata": { 195 | "slideshow": { 196 | "slide_type": "slide" 197 | } 198 | }, 199 | "source": [ 200 | "## Interactive filtering\n", 201 | "\n", 202 | "Let's add more options for filtering the grid!\n", 203 | "\n", 204 | "We'll use ipywidgets to add sliders for the molecular weight and the other molecular descriptors, and define a function that queries the internal dataframe using the values in the sliders.\n", 205 | "Everytime the sliders are moved, the function is called to filter our grid." 206 | ] 207 | }, 208 | { 209 | "cell_type": "code", 210 | "execution_count": null, 211 | "metadata": { 212 | "scrolled": false, 213 | "slideshow": { 214 | "slide_type": "-" 215 | } 216 | }, 217 | "outputs": [], 218 | "source": [ 219 | "grid = mols2grid.MolGrid(df, name=\"filters\")\n", 220 | "view = grid.display(\n", 221 | " n_rows=2,\n", 222 | " subset=[\"ID\", \"img\", \"CAS\"],\n", 223 | " tooltip=[\"Name\", \"MolWt\", \"LogP\", \"NumHDonors\", \"NumHAcceptors\"],\n", 224 | ")\n", 225 | "\n", 226 | "@interact(\n", 227 | " MolWt=widgets.IntRangeSlider(value=[0, 600], min=0, max=600, step=10),\n", 228 | " LogP=widgets.IntRangeSlider(value=[-10, 10], min=-10, max=10, step=1),\n", 229 | " NumHDonors=widgets.IntRangeSlider(value=[0, 20], min=0, max=20, step=1),\n", 230 | " NumHAcceptors=widgets.IntRangeSlider(value=[0, 20], min=0, max=20, step=1),\n", 231 | ")\n", 232 | "def filter_grid(MolWt, LogP, NumHDonors, NumHAcceptors):\n", 233 | " results = grid.dataframe.query(\n", 234 | " \"@MolWt[0] <= MolWt <= @MolWt[1] and \"\n", 235 | " \"@LogP[0] <= LogP <= @LogP[1] and \"\n", 236 | " \"@NumHDonors[0] <= NumHDonors <= @NumHDonors[1] and \"\n", 237 | " \"@NumHAcceptors[0] <= NumHAcceptors <= @NumHAcceptors[1]\"\n", 238 | " )\n", 239 | " return grid.filter_by_index(results.index)\n", 240 | "\n", 241 | "view" 242 | ] 243 | }, 244 | { 245 | "cell_type": "markdown", 246 | "metadata": { 247 | "slideshow": { 248 | "slide_type": "fragment" 249 | } 250 | }, 251 | "source": [ 252 | "Another advantage of using `mols2grid.MolGrid` instead of `mols2grid.display`: you get a shortcut for getting your selection as a DataFrame (equivalent to `df.iloc[list(mols2grid.get_selection().keys())]`)" 253 | ] 254 | }, 255 | { 256 | "cell_type": "code", 257 | "execution_count": null, 258 | "metadata": { 259 | "slideshow": { 260 | "slide_type": "-" 261 | } 262 | }, 263 | "outputs": [], 264 | "source": [ 265 | "grid.get_selection()" 266 | ] 267 | }, 268 | { 269 | "cell_type": "markdown", 270 | "metadata": { 271 | "slideshow": { 272 | "slide_type": "slide" 273 | } 274 | }, 275 | "source": [ 276 | "## Callbacks\n", 277 | "\n", 278 | "Callbacks are **functions that are executed when you click on a molecule's image**. They can be written in *JavaScript* or *Python*.\n", 279 | "\n", 280 | "It can be used to display some additional information on the molecule or run some more complex code like database queries, docking or machine-learning predictions.\n", 281 | "\n", 282 | "For Python callbacks, you need to declare a function that takes a dictionnary as first argument. This dictionnary contains all the data related to the molecule you've just clicked on. For example, the SMILES of the molecule will be available as `data[\"SMILES\"]`.\n", 283 | "\n", 284 | "One limitation to keep in mind for Python callbacks is that using print or any other \"output\" functions inside the callback will not display anything by default. You need to use ipywidgets's `Output` widget to capture what the function is trying to display, and then show it." 285 | ] 286 | }, 287 | { 288 | "cell_type": "code", 289 | "execution_count": null, 290 | "metadata": { 291 | "slideshow": { 292 | "slide_type": "subslide" 293 | } 294 | }, 295 | "outputs": [], 296 | "source": [ 297 | "output = widgets.Output()\n", 298 | "# the Output widget let's us capture the output generated by the callback function\n", 299 | "# its presence is mandatory if you want to print/display some info with your callback\n", 300 | "@output.capture(clear_output=True, wait=True)\n", 301 | "def show_3d(data):\n", 302 | " \"\"\"Query PubChem to download the SDFile with 3D coordinates and\n", 303 | " display the molecule with py3Dmol\n", 304 | " \"\"\"\n", 305 | " url = \"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/{}/SDF?record_type=3d\"\n", 306 | " smi = urllib.parse.quote(data[\"SMILES\"])\n", 307 | " try:\n", 308 | " response = urllib.request.urlopen(url.format(smi))\n", 309 | " except urllib.error.HTTPError:\n", 310 | " print(f\"Could not find corresponding match on PubChem\")\n", 311 | " print(data[\"SMILES\"])\n", 312 | " else:\n", 313 | " sdf = response.read().decode()\n", 314 | " view = py3Dmol.view(height=300, width=800)\n", 315 | " view.addModel(sdf, \"sdf\")\n", 316 | " view.setStyle({'stick': {}})\n", 317 | " view.zoomTo()\n", 318 | " view.show()\n", 319 | "\n", 320 | "## Google Colab requirement\n", 321 | "try:\n", 322 | " from google import colab\n", 323 | "except:\n", 324 | " pass\n", 325 | "else:\n", 326 | " colab.output.register_callback(\"show_3d\", show_3d)\n", 327 | "##\n", 328 | "\n", 329 | "g = grid.display(\n", 330 | " subset=[\"ID\", \"img\", \"Name\"],\n", 331 | " tooltip_trigger=\"hover\",\n", 332 | " callback=show_3d,\n", 333 | ")\n", 334 | "display(g)\n", 335 | "output" 336 | ] 337 | }, 338 | { 339 | "cell_type": "markdown", 340 | "metadata": { 341 | "slideshow": { 342 | "slide_type": "subslide" 343 | } 344 | }, 345 | "source": [ 346 | "You can also use JavaScript callbacks. JS callbacks don't require to declare a function, and you can directly access and use the `data` object similarly to Python in your callback script. The callback could then be as simple as `callback=\"console.log(JSON.stringify(data))\"`\n", 347 | "\n", 348 | "To display popup windows on click, a helper function is available: `mols2grid.make_popup_callback`. It requires a `title` as well as some `html` code to format and display the information that you'd like to show. All of the values inside the `data` object can be inserted in the title and html arguments using `${data[\"field_name\"]}`. Additionally, you can execute a prerequisite JavaScript snippet to create variables that are then accessible in the html code.\n", 349 | "\n", 350 | "In the following exemple, we create an RDKit molecule using the SMILES of the molecule (the `SMILES` field is always present in the data object, no matter your input when creating the grid). We then create an SVG image of the molecule, and calculate some descriptors. Finally, we inject these variables inside the HTML code. You can also style the popup window through the `style` argument.\n", 351 | "\n", 352 | "You can also define your own JS callback from scratch, depending on your needs.\n", 353 | "\n", 354 | "It is possible to load additional JS libraries by passing `custom_header=\"\"` to `mols2grid.display`, and they will then be available in the callback." 355 | ] 356 | }, 357 | { 358 | "cell_type": "code", 359 | "execution_count": null, 360 | "metadata": { 361 | "slideshow": { 362 | "slide_type": "subslide" 363 | } 364 | }, 365 | "outputs": [], 366 | "source": [ 367 | "callback = mols2grid.make_popup_callback(\n", 368 | " title=\"${data['Name']}\",\n", 369 | " js=\"\"\"\n", 370 | " var mol = RDKitModule.get_mol(data[\"SMILES\"]);\n", 371 | " var svg = mol.get_svg(400, 300);\n", 372 | " var desc = JSON.parse(mol.get_descriptors());\n", 373 | " mol.delete();\n", 374 | " \"\"\",\n", 375 | " html=\"\"\"\n", 376 | "
\n", 377 | "
${svg}
\n", 378 | "
\n", 379 | " Molecular weight: ${desc.amw}
\n", 380 | " HBond Acceptors: ${desc.NumHBA}
\n", 381 | " HBond Donors: ${desc.NumHBD}
\n", 382 | " ClogP: ${desc.CrippenClogP}
\n", 383 | "
\n", 384 | "
\"\"\",\n", 385 | " style=\"max-width: 80%;\",\n", 386 | ")\n", 387 | "\n", 388 | "grid.display(\n", 389 | " subset=[\"ID\", \"img\", \"Name\"],\n", 390 | " tooltip_trigger=\"hover\",\n", 391 | " callback=callback,\n", 392 | ")" 393 | ] 394 | }, 395 | { 396 | "cell_type": "code", 397 | "execution_count": null, 398 | "metadata": { 399 | "slideshow": { 400 | "slide_type": "-" 401 | } 402 | }, 403 | "outputs": [], 404 | "source": [ 405 | "print(callback)" 406 | ] 407 | }, 408 | { 409 | "cell_type": "markdown", 410 | "metadata": { 411 | "slideshow": { 412 | "slide_type": "slide" 413 | } 414 | }, 415 | "source": [ 416 | "## Advanced customization\n", 417 | "\n", 418 | "You can have full control on how molecules and the grid are rendered:" 419 | ] 420 | }, 421 | { 422 | "cell_type": "code", 423 | "execution_count": null, 424 | "metadata": { 425 | "scrolled": false, 426 | "slideshow": { 427 | "slide_type": "-" 428 | } 429 | }, 430 | "outputs": [], 431 | "source": [ 432 | "# custom drawing options for molecules:\n", 433 | "opts = Draw.MolDrawOptions()\n", 434 | "# white carbon and hydrogen atoms\n", 435 | "opts.updateAtomPalette({x: (1, 1, 1) for x in [1, 6]})\n", 436 | "# lighter blue for nitrogen\n", 437 | "opts.updateAtomPalette({7: (.4, .4, 1)})\n", 438 | "# transparent background\n", 439 | "opts.clearBackground = False\n", 440 | "# greg's favorite 🤡\n", 441 | "opts.comicMode = True\n", 442 | "\n", 443 | "# put the background of each cell in black with white font\n", 444 | "custom_css = \"\"\"\n", 445 | ".cell { \n", 446 | " background-color: black;\n", 447 | " color: white;\n", 448 | "}\n", 449 | "\"\"\"\n", 450 | "\n", 451 | "def lipinsky(item):\n", 452 | " \"\"\"Colors cells in dark blue if they don't follow Lipinsky's rules\"\"\"\n", 453 | " if not (\n", 454 | " (item[\"MolWt\"] < 500) and \n", 455 | " (item[\"NumHDonors\"] <= 5) and\n", 456 | " (item[\"NumHAcceptors\"] <= 10) and\n", 457 | " (item[\"LogP\"] < 5)\n", 458 | " ):\n", 459 | " return \"background-color: navy;\"\n", 460 | " return \"\"\n", 461 | "\n", 462 | "mols2grid.display(\n", 463 | " df.sample(45),\n", 464 | " subset=[\"ID\", \"img\", \"CAS\"],\n", 465 | " tooltip=[\"Name\", \"CAS\", \"MolWt\", \"LogP\", \"NumHDonors\", \"NumHAcceptors\"],\n", 466 | " size=(180, 180),\n", 467 | " n_columns=4, n_rows=2,\n", 468 | " MolDrawOptions=opts,\n", 469 | " custom_css=custom_css,\n", 470 | " hover_color=\"#727272\",\n", 471 | " border=\"2px solid #333\",\n", 472 | " # modify the style of some fields (MolWt), or of the entire cell (__all__)\n", 473 | " style={\n", 474 | " \"MolWt\": lambda x: \"color: red\" if x > 500 else \"\",\n", 475 | " \"__all__\": lipinsky,\n", 476 | " },\n", 477 | " # modify some fields (less significant digits in this case)\n", 478 | " transform={\n", 479 | " \"MolWt\": lambda x: round(x, 1),\n", 480 | " \"LogP\": lambda x: round(x, 1)\n", 481 | " },\n", 482 | " # hide checkboxes\n", 483 | " selection=False,\n", 484 | " name=\"customization\",\n", 485 | ") " 486 | ] 487 | } 488 | ], 489 | "metadata": { 490 | "kernelspec": { 491 | "display_name": "Python 3 (ipykernel)", 492 | "language": "python", 493 | "name": "python3" 494 | }, 495 | "language_info": { 496 | "codemirror_mode": { 497 | "name": "ipython", 498 | "version": 3 499 | }, 500 | "file_extension": ".py", 501 | "mimetype": "text/x-python", 502 | "name": "python", 503 | "nbconvert_exporter": "python", 504 | "pygments_lexer": "ipython3", 505 | "version": "3.9.7" 506 | }, 507 | "rise": { 508 | "scroll": true 509 | } 510 | }, 511 | "nbformat": 4, 512 | "nbformat_minor": 4 513 | } 514 | -------------------------------------------------------------------------------- /Notebooks/data/RGD_sets/data/jm201503u.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 19 21 0 0 0 0 0 0 0 0999 V2000 5 | -2.8750 6.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | -4.2087 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | -4.2087 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | -2.8750 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 | -1.5413 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | -1.5413 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -0.2077 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | -1.5413 2.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | -0.2077 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 1.1260 2.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15 | 1.1260 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | -5.6464 5.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17 | -6.6155 4.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18 | -5.7768 3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 2.4597 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 3.7934 2.1900 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 21 | 2.4597 -0.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 | -8.1534 4.7057 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 23 | -6.3389 1.8999 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 24 | 1 2 1 0 25 | 2 3 1 0 26 | 3 4 1 0 27 | 4 5 1 0 28 | 5 6 1 0 29 | 1 6 1 0 30 | 8 9 1 0 31 | 9 10 1 0 32 | 10 11 1 0 33 | 7 11 1 0 34 | 7 5 1 0 35 | 5 8 1 0 36 | 12 13 1 0 37 | 13 14 1 0 38 | 12 2 2 0 39 | 14 3 2 0 40 | 10 15 1 0 41 | 15 17 2 0 42 | 13 18 1 0 43 | 14 19 1 0 44 | 15 16 1 0 45 | M RGP 3 16 3 18 1 19 2 46 | V 16 * 47 | V 18 * 48 | V 19 * 49 | M END 50 | > (1) 51 | 1 52 | 53 | $$$$ 54 | 55 | RDKit 2D 56 | 57 | 31 35 0 0 0 0 0 0 0 0999 V2000 58 | 5.2805 -2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59 | 5.0713 -1.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60 | 5.7397 -0.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61 | 5.2387 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62 | 4.2609 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63 | 3.4513 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64 | 2.5381 -0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65 | 2.4347 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66 | 1.5217 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67 | 1.4181 -2.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68 | 0.7119 -0.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69 | 0.8153 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70 | 0.0057 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71 | -0.9073 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72 | -1.0109 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73 | -0.2011 -1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74 | -0.8039 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75 | -1.6137 1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76 | -1.5103 2.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77 | -2.5267 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78 | -3.4409 1.8075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79 | -4.1089 1.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80 | -5.1035 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81 | -5.0001 2.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82 | -5.9133 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83 | -5.6905 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84 | -3.6081 0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85 | -2.6301 0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86 | -1.8205 -0.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 87 | 3.2443 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88 | 4.1575 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89 | 1 2 1 0 90 | 2 3 1 0 91 | 3 4 2 0 92 | 4 5 1 0 93 | 5 6 2 0 94 | 6 7 1 0 95 | 7 8 2 0 96 | 8 9 1 0 97 | 9 10 2 0 98 | 9 11 1 0 99 | 11 12 1 0 100 | 12 13 1 0 101 | 13 14 1 0 102 | 14 15 1 0 103 | 15 16 1 0 104 | 14 17 1 0 105 | 17 18 1 0 106 | 18 19 2 0 107 | 18 20 1 0 108 | 20 21 2 0 109 | 21 22 1 0 110 | 22 23 1 0 111 | 23 24 1 0 112 | 23 25 1 0 113 | 23 26 1 0 114 | 22 27 1 0 115 | 27 28 2 0 116 | 28 29 1 0 117 | 8 30 1 0 118 | 30 31 2 0 119 | 31 2 1 0 120 | 31 5 1 0 121 | 16 11 1 0 122 | 28 20 1 0 123 | 29 14 1 0 124 | M END 125 | $$$$ 126 | 127 | RDKit 2D 128 | 129 | 30 34 0 0 0 0 0 0 0 0999 V2000 130 | -4.8241 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 131 | -4.9275 1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 132 | -5.7373 1.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 133 | -5.5143 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 134 | -3.9329 0.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 135 | -3.4321 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 136 | -2.4541 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 137 | -2.3507 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 138 | -3.2647 1.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 139 | -1.4377 1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 140 | -1.3341 2.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 141 | -0.6279 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 142 | -0.7313 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 143 | 0.1817 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 144 | 0.9913 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 145 | 0.8879 -1.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 146 | 1.6977 -1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 147 | 1.5943 -2.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 148 | 2.6107 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 149 | 2.7141 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 150 | 3.6273 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 151 | 4.4369 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 152 | 5.4147 -0.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 153 | 5.9157 -1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 154 | 5.2473 -1.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 155 | 4.3335 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 156 | 3.4203 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 157 | -0.0251 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 158 | -0.8347 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 159 | -1.6445 -0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 160 | 1 2 1 0 161 | 2 3 1 0 162 | 2 4 1 0 163 | 2 5 1 0 164 | 5 6 1 0 165 | 6 7 2 0 166 | 7 8 1 0 167 | 8 9 2 0 168 | 8 10 1 0 169 | 10 11 2 0 170 | 10 12 1 0 171 | 12 13 1 0 172 | 13 14 1 0 173 | 14 15 1 0 174 | 15 16 1 0 175 | 16 17 1 0 176 | 17 18 2 0 177 | 17 19 1 0 178 | 19 20 2 0 179 | 20 21 1 0 180 | 21 22 2 0 181 | 22 23 1 0 182 | 23 24 1 0 183 | 24 25 2 0 184 | 25 26 1 0 185 | 26 27 2 0 186 | 16 28 1 0 187 | 28 29 1 0 188 | 13 30 1 0 189 | 9 5 1 0 190 | 29 13 1 0 191 | 30 7 1 0 192 | 27 19 1 0 193 | 26 22 1 0 194 | M END 195 | $$$$ 196 | 197 | RDKit 2D 198 | 199 | 28 32 0 0 0 0 0 0 0 0999 V2000 200 | 4.4733 -1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 201 | 3.6637 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 202 | 2.7505 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 203 | 1.9409 -1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 204 | 1.0277 -1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 205 | 0.9243 -2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 206 | 0.2181 -1.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 207 | 0.3215 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 208 | -0.4881 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 209 | -1.4013 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 210 | -1.5047 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 211 | -0.6949 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 212 | -1.2979 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 213 | -2.1075 1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 214 | -2.0041 2.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 215 | -3.0205 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 216 | -3.9347 1.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 217 | -4.6027 0.9908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 218 | -5.5975 1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 219 | -4.1019 0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 220 | -3.1239 0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 221 | -2.3143 -0.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 222 | 2.0443 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 223 | 2.9573 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 224 | 3.2651 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 225 | 4.2653 1.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 226 | 4.5753 0.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 227 | 3.7671 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 228 | 1 2 1 0 229 | 2 3 2 0 230 | 3 4 1 0 231 | 4 5 1 0 232 | 5 6 2 0 233 | 5 7 1 0 234 | 7 8 1 0 235 | 8 9 1 0 236 | 9 10 1 0 237 | 10 11 1 0 238 | 11 12 1 0 239 | 10 13 1 0 240 | 13 14 1 0 241 | 14 15 2 0 242 | 14 16 1 0 243 | 16 17 2 0 244 | 17 18 1 0 245 | 18 19 1 0 246 | 18 20 1 0 247 | 20 21 2 0 248 | 21 22 1 0 249 | 4 23 2 0 250 | 23 24 1 0 251 | 24 25 1 0 252 | 25 26 2 0 253 | 26 27 1 0 254 | 27 28 1 0 255 | 28 2 1 0 256 | 12 7 1 0 257 | 21 16 1 0 258 | 28 24 2 0 259 | 22 10 1 0 260 | M END 261 | $$$$ 262 | 263 | RDKit 2D 264 | 265 | 29 33 0 0 0 0 0 0 0 0999 V2000 266 | 4.6287 -1.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 267 | 3.8191 -1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 268 | 2.9059 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 269 | 2.0963 -1.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 270 | 1.1831 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 271 | 1.0797 -2.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 272 | 0.3735 -0.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 273 | 0.4769 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 274 | -0.3327 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 275 | -1.2459 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 276 | -1.3493 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 277 | -0.5395 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 278 | -1.1423 1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 279 | -1.9521 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 280 | -1.8487 2.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 281 | -2.8651 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 282 | -3.7793 1.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 283 | -4.4473 1.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 284 | -5.4419 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 285 | -3.9465 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 286 | -4.3523 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 287 | -2.9685 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 288 | -2.1589 -0.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 289 | 2.1997 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 290 | 3.1127 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 291 | 3.4205 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 292 | 4.4207 1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 293 | 4.7307 0.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 294 | 3.9225 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 295 | 1 2 1 0 296 | 2 3 2 0 297 | 3 4 1 0 298 | 4 5 1 0 299 | 5 6 2 0 300 | 5 7 1 0 301 | 7 8 1 0 302 | 8 9 1 0 303 | 9 10 1 0 304 | 10 11 1 0 305 | 11 12 1 0 306 | 10 13 1 0 307 | 13 14 1 0 308 | 14 15 2 0 309 | 14 16 1 0 310 | 16 17 2 0 311 | 17 18 1 0 312 | 18 19 1 0 313 | 18 20 1 0 314 | 20 21 1 0 315 | 20 22 2 0 316 | 22 23 1 0 317 | 4 24 2 0 318 | 24 25 1 0 319 | 25 26 1 0 320 | 26 27 2 0 321 | 27 28 1 0 322 | 28 29 1 0 323 | 29 2 1 0 324 | 12 7 1 0 325 | 22 16 1 0 326 | 29 25 2 0 327 | 23 10 1 0 328 | M END 329 | $$$$ 330 | 331 | RDKit 2D 332 | 333 | 29 33 0 0 0 0 0 0 0 0999 V2000 334 | -5.7981 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 335 | -5.3903 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 336 | -4.3957 -0.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 337 | -3.8949 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 338 | -2.9169 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 339 | -2.8135 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 340 | -3.7277 -1.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 341 | -1.9005 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 342 | -1.7971 -2.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 343 | -1.0907 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 344 | -1.1943 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 345 | -0.2811 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 346 | 0.5285 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 347 | 0.4251 1.0876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 348 | 1.2347 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 349 | 1.1313 2.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 350 | 2.1479 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 351 | 2.9575 1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 352 | 3.8707 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 353 | 4.6803 2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 354 | 3.9741 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 355 | 4.7823 -0.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 356 | 4.4723 -1.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 357 | 3.4721 -1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 358 | 3.1643 -0.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 359 | 2.2513 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 360 | -0.4879 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 361 | -1.2977 0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 362 | -2.1073 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 363 | 1 2 1 0 364 | 2 3 1 0 365 | 3 4 1 0 366 | 4 5 2 0 367 | 5 6 1 0 368 | 6 7 2 0 369 | 6 8 1 0 370 | 8 9 2 0 371 | 8 10 1 0 372 | 10 11 1 0 373 | 11 12 1 0 374 | 12 13 1 0 375 | 13 14 1 0 376 | 14 15 1 0 377 | 15 16 2 0 378 | 15 17 1 0 379 | 17 18 2 0 380 | 18 19 1 0 381 | 19 20 1 0 382 | 19 21 2 0 383 | 21 22 1 0 384 | 22 23 1 0 385 | 23 24 2 0 386 | 24 25 1 0 387 | 25 26 2 0 388 | 14 27 1 0 389 | 27 28 1 0 390 | 11 29 1 0 391 | 7 3 1 0 392 | 28 11 1 0 393 | 29 5 1 0 394 | 26 17 1 0 395 | 25 21 1 0 396 | M END 397 | $$$$ 398 | 399 | RDKit 2D 400 | 401 | 30 34 0 0 0 0 0 0 0 0999 V2000 402 | 3.1547 4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 403 | 2.2877 3.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 404 | 2.2857 2.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 405 | 1.4185 2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 406 | 0.5535 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 407 | 0.5555 3.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 408 | 1.4227 4.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 409 | 1.4247 5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 410 | -0.3135 2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 411 | -1.1785 2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 412 | -0.3155 1.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 413 | 0.5495 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 414 | -0.3175 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 415 | -0.3195 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 416 | 0.5455 -1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 417 | 0.5435 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 418 | 1.4085 -2.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 419 | -0.3235 -2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 420 | -0.3255 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 421 | -1.1925 -4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 422 | -1.1947 -5.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 423 | -2.0577 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 424 | -3.0091 -3.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 425 | -3.5953 -3.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 426 | -3.0059 -2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 427 | -2.0555 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 428 | -1.1885 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 429 | 1.4125 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 430 | 1.4145 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 431 | 1.4165 1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 432 | 1 2 1 0 433 | 2 3 2 0 434 | 3 4 1 0 435 | 4 5 2 0 436 | 5 6 1 0 437 | 6 7 2 0 438 | 7 8 1 0 439 | 5 9 1 0 440 | 9 10 2 0 441 | 9 11 1 0 442 | 11 12 1 0 443 | 12 13 1 0 444 | 13 14 1 0 445 | 14 15 1 0 446 | 15 16 1 0 447 | 16 17 2 0 448 | 16 18 1 0 449 | 18 19 2 0 450 | 19 20 1 0 451 | 20 21 1 0 452 | 20 22 2 0 453 | 22 23 1 0 454 | 23 24 1 0 455 | 24 25 2 0 456 | 25 26 1 0 457 | 26 27 2 0 458 | 15 28 1 0 459 | 28 29 1 0 460 | 12 30 1 0 461 | 7 2 1 0 462 | 29 12 1 0 463 | 30 4 1 0 464 | 27 18 1 0 465 | 26 22 1 0 466 | M END 467 | $$$$ 468 | 469 | RDKit 2D 470 | 471 | 30 34 0 0 0 0 0 0 0 0999 V2000 472 | -5.6547 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 473 | -5.2469 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 474 | -4.2523 0.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 475 | -3.5843 1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 476 | -2.6701 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 477 | -2.7735 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 478 | -3.7515 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 479 | -4.1573 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 480 | -1.9639 -0.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 481 | -1.0509 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 482 | -0.1377 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 483 | 0.6719 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 484 | 0.5685 -1.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 485 | 1.3781 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 486 | 1.2747 -2.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 487 | 2.2913 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 488 | 3.1009 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 489 | 4.0141 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 490 | 4.8237 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 491 | 4.1175 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 492 | 4.9257 0.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 493 | 4.6157 1.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 494 | 3.6155 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 495 | 3.3077 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 496 | 2.3947 -0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 497 | -0.3445 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 498 | -1.1543 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 499 | -0.9473 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 500 | -1.7571 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 501 | -1.6537 2.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 502 | 1 2 1 0 503 | 2 3 1 0 504 | 3 4 1 0 505 | 4 5 2 0 506 | 5 6 1 0 507 | 6 7 2 0 508 | 7 8 1 0 509 | 6 9 1 0 510 | 9 10 1 0 511 | 10 11 1 0 512 | 11 12 1 0 513 | 12 13 1 0 514 | 13 14 1 0 515 | 14 15 2 0 516 | 14 16 1 0 517 | 16 17 2 0 518 | 17 18 1 0 519 | 18 19 1 0 520 | 18 20 2 0 521 | 20 21 1 0 522 | 21 22 1 0 523 | 22 23 2 0 524 | 23 24 1 0 525 | 24 25 2 0 526 | 13 26 1 0 527 | 26 27 1 0 528 | 10 28 1 0 529 | 28 29 1 0 530 | 29 30 2 0 531 | 7 3 1 0 532 | 27 10 1 0 533 | 29 5 1 0 534 | 25 16 1 0 535 | 24 20 1 0 536 | M END 537 | $$$$ 538 | 539 | RDKit 2D 540 | 541 | 30 34 0 0 0 0 0 0 0 0999 V2000 542 | -6.5629 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 543 | -5.5681 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 544 | -5.1597 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 545 | -4.1749 -0.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 546 | -3.6641 0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 547 | -2.6943 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 548 | -2.5831 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 549 | -3.5021 -1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 550 | -1.6795 -1.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 551 | -1.5761 -2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 552 | -0.8731 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 553 | -0.9777 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 554 | -0.0701 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 555 | 0.7417 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 556 | 0.6735 1.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 557 | 1.4723 1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 558 | 1.3633 2.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 559 | 2.3771 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 560 | 3.1899 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 561 | 4.1123 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 562 | 4.9365 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 563 | 4.2141 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 564 | 5.0213 -0.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 565 | 4.6807 -1.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 566 | 3.6797 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 567 | 3.3855 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 568 | 2.4535 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 569 | -0.2503 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 570 | -1.0891 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 571 | -1.8761 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 572 | 1 2 1 0 573 | 2 3 1 0 574 | 3 4 1 0 575 | 4 5 1 0 576 | 5 6 2 0 577 | 6 7 1 0 578 | 7 8 2 0 579 | 7 9 1 0 580 | 9 10 2 0 581 | 9 11 1 0 582 | 11 12 1 0 583 | 12 13 1 0 584 | 13 14 1 0 585 | 14 15 1 0 586 | 15 16 1 0 587 | 16 17 2 0 588 | 16 18 1 0 589 | 18 19 2 0 590 | 19 20 1 0 591 | 20 21 1 0 592 | 20 22 2 0 593 | 22 23 1 0 594 | 23 24 1 0 595 | 24 25 2 0 596 | 25 26 1 0 597 | 26 27 2 0 598 | 15 28 1 0 599 | 28 29 1 0 600 | 12 30 1 0 601 | 8 4 1 0 602 | 29 12 1 0 603 | 30 6 1 0 604 | 27 18 1 0 605 | 26 22 1 0 606 | M END 607 | $$$$ 608 | 609 | RDKit 2D 610 | 611 | 30 34 0 0 0 0 0 0 0 0999 V2000 612 | 4.8795 2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 613 | 4.0699 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 614 | 3.1567 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 615 | 2.3471 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 616 | 1.4341 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 617 | 1.3307 2.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 618 | 0.6243 1.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 619 | 0.7277 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 620 | -0.0819 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 621 | -0.9949 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 622 | -1.0983 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 623 | -0.2887 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 624 | -0.8915 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 625 | -1.7013 -1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 626 | -1.5977 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 627 | -2.6143 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 628 | -3.5283 -1.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 629 | -4.1965 -0.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 630 | -5.1911 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 631 | -5.7779 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 632 | -5.5989 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 633 | -3.6957 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 634 | -2.7177 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 635 | -1.9081 0.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 636 | 2.4505 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 637 | 3.3637 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 638 | 3.6715 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 639 | 4.6715 -1.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 640 | 4.9815 -0.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 641 | 4.1733 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 642 | 1 2 1 0 643 | 2 3 2 0 644 | 3 4 1 0 645 | 4 5 1 0 646 | 5 6 2 0 647 | 5 7 1 0 648 | 7 8 1 0 649 | 8 9 1 0 650 | 9 10 1 0 651 | 10 11 1 0 652 | 11 12 1 0 653 | 10 13 1 0 654 | 13 14 1 0 655 | 14 15 2 0 656 | 14 16 1 0 657 | 16 17 2 0 658 | 17 18 1 0 659 | 18 19 1 0 660 | 19 20 1 0 661 | 19 21 1 0 662 | 18 22 1 0 663 | 22 23 2 0 664 | 23 24 1 0 665 | 4 25 2 0 666 | 25 26 1 0 667 | 26 27 1 0 668 | 27 28 2 0 669 | 28 29 1 0 670 | 29 30 1 0 671 | 30 2 1 0 672 | 12 7 1 0 673 | 23 16 1 0 674 | 30 26 2 0 675 | 24 10 1 0 676 | M END 677 | $$$$ 678 | 679 | RDKit 2D 680 | 681 | 34 39 0 0 0 0 0 0 0 0999 V2000 682 | 5.6049 -2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 683 | 4.7953 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 684 | 3.8823 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 685 | 3.0725 -1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 686 | 2.1595 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 687 | 2.0561 -3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 688 | 1.3499 -1.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 689 | 1.4533 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 690 | 0.6435 0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 691 | -0.2695 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 692 | -0.3729 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 693 | 0.4367 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 694 | -0.1661 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 695 | -0.9757 1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 696 | -0.8723 2.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 697 | -1.8889 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 698 | -2.8029 1.2194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 699 | -3.4711 0.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 700 | -4.4657 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 701 | -4.8735 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 702 | -5.8681 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 703 | -6.2759 2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 704 | -5.6889 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 705 | -4.6943 3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 706 | -4.2865 2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 707 | -2.9703 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 708 | -1.9923 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 709 | -1.1827 -0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 710 | 3.1759 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 711 | 4.0891 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 712 | 4.3969 0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 713 | 5.3969 0.6420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 714 | 5.7069 -0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 715 | 4.8987 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 716 | 1 2 1 0 717 | 2 3 2 0 718 | 3 4 1 0 719 | 4 5 1 0 720 | 5 6 2 0 721 | 5 7 1 0 722 | 7 8 1 0 723 | 8 9 1 0 724 | 9 10 1 0 725 | 10 11 1 0 726 | 11 12 1 0 727 | 10 13 1 0 728 | 13 14 1 0 729 | 14 15 2 0 730 | 14 16 1 0 731 | 16 17 2 0 732 | 17 18 1 0 733 | 18 19 1 0 734 | 19 20 1 0 735 | 20 21 2 0 736 | 21 22 1 0 737 | 22 23 2 0 738 | 23 24 1 0 739 | 24 25 2 0 740 | 18 26 1 0 741 | 26 27 2 0 742 | 27 28 1 0 743 | 4 29 2 0 744 | 29 30 1 0 745 | 30 31 1 0 746 | 31 32 2 0 747 | 32 33 1 0 748 | 33 34 1 0 749 | 34 2 1 0 750 | 12 7 1 0 751 | 27 16 1 0 752 | 34 30 2 0 753 | 28 10 1 0 754 | 25 20 1 0 755 | M END 756 | $$$$ 757 | 758 | RDKit 2D 759 | 760 | 31 36 0 0 0 0 0 0 0 0999 V2000 761 | 5.1057 2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 762 | 4.2961 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 763 | 3.3829 1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 764 | 2.5733 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 765 | 1.6601 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 766 | 1.5567 2.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 767 | 0.8505 1.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 768 | 0.9539 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 769 | 0.1443 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 770 | -0.7689 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 771 | -0.8723 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 772 | -0.0625 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 773 | -0.6655 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 774 | -1.4751 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 775 | -1.3717 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 776 | -2.3881 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 777 | -3.3023 -1.6194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 778 | -3.9703 -0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 779 | -4.9651 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 780 | -5.7415 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 781 | -6.3717 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 782 | -5.5953 -1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 783 | -3.4695 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 784 | -2.4915 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 785 | -1.6819 0.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 786 | 2.6767 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 787 | 3.5897 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 788 | 3.8975 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 789 | 4.8977 -1.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 790 | 5.2077 -0.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 791 | 4.3995 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 792 | 1 2 1 0 793 | 2 3 2 0 794 | 3 4 1 0 795 | 4 5 1 0 796 | 5 6 2 0 797 | 5 7 1 0 798 | 7 8 1 0 799 | 8 9 1 0 800 | 9 10 1 0 801 | 10 11 1 0 802 | 11 12 1 0 803 | 10 13 1 0 804 | 13 14 1 0 805 | 14 15 2 0 806 | 14 16 1 0 807 | 16 17 2 0 808 | 17 18 1 0 809 | 18 19 1 0 810 | 19 20 1 0 811 | 20 21 1 0 812 | 21 22 1 0 813 | 18 23 1 0 814 | 23 24 2 0 815 | 24 25 1 0 816 | 4 26 2 0 817 | 26 27 1 0 818 | 27 28 1 0 819 | 28 29 2 0 820 | 29 30 1 0 821 | 30 31 1 0 822 | 31 2 1 0 823 | 12 7 1 0 824 | 24 16 1 0 825 | 31 27 2 0 826 | 25 10 1 0 827 | 22 19 1 0 828 | M END 829 | $$$$ 830 | 831 | RDKit 2D 832 | 833 | 32 37 0 0 0 0 0 0 0 0999 V2000 834 | 5.3051 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 835 | 4.4955 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 836 | 3.5823 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 837 | 2.7727 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 838 | 1.8597 1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 839 | 1.7563 2.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 840 | 1.0499 1.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 841 | 1.1535 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 842 | 0.3437 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 843 | -0.5693 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 844 | -0.6727 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 845 | 0.1369 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 846 | -0.4659 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 847 | -1.2755 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 848 | -1.1721 -2.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 849 | -2.1887 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 850 | -3.1027 -1.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 851 | -3.7709 -0.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 852 | -4.7655 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 853 | -5.4339 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 854 | -6.3477 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 855 | -6.2443 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 856 | -5.2665 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 857 | -3.2701 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 858 | -2.2921 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 859 | -1.4825 0.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 860 | 2.8761 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 861 | 3.7893 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 862 | 4.0971 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 863 | 5.0971 -1.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 864 | 5.4071 -0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 865 | 4.5989 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 866 | 1 2 1 0 867 | 2 3 2 0 868 | 3 4 1 0 869 | 4 5 1 0 870 | 5 6 2 0 871 | 5 7 1 0 872 | 7 8 1 0 873 | 8 9 1 0 874 | 9 10 1 0 875 | 10 11 1 0 876 | 11 12 1 0 877 | 10 13 1 0 878 | 13 14 1 0 879 | 14 15 2 0 880 | 14 16 1 0 881 | 16 17 2 0 882 | 17 18 1 0 883 | 18 19 1 0 884 | 19 20 1 0 885 | 20 21 1 0 886 | 21 22 1 0 887 | 22 23 1 0 888 | 18 24 1 0 889 | 24 25 2 0 890 | 25 26 1 0 891 | 4 27 2 0 892 | 27 28 1 0 893 | 28 29 1 0 894 | 29 30 2 0 895 | 30 31 1 0 896 | 31 32 1 0 897 | 32 2 1 0 898 | 12 7 1 0 899 | 25 16 1 0 900 | 32 28 2 0 901 | 26 10 1 0 902 | 23 19 1 0 903 | M END 904 | $$$$ 905 | 906 | RDKit 2D 907 | 908 | 33 38 0 0 0 0 0 0 0 0999 V2000 909 | 5.5021 2.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 910 | 4.6925 1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 911 | 3.7795 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 912 | 2.9697 1.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 913 | 2.0567 1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 914 | 1.9533 2.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 915 | 1.2471 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 916 | 1.3505 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 917 | 0.5407 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 918 | -0.3723 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 919 | -0.4757 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 920 | 0.3339 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 921 | -0.2689 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 922 | -1.0785 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 923 | -0.9751 -2.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 924 | -1.9917 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 925 | -2.9057 -1.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 926 | -3.5739 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 927 | -4.5685 -0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 928 | -5.1553 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 929 | -6.1499 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 930 | -6.5577 -1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 931 | -5.9709 -1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 932 | -4.9763 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 933 | -3.0731 0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 934 | -2.0951 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 935 | -1.2855 0.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 936 | 3.0731 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 937 | 3.9863 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 938 | 4.2941 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 939 | 5.2941 -0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 940 | 5.6041 -0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 941 | 4.7959 0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 942 | 1 2 1 0 943 | 2 3 2 0 944 | 3 4 1 0 945 | 4 5 1 0 946 | 5 6 2 0 947 | 5 7 1 0 948 | 7 8 1 0 949 | 8 9 1 0 950 | 9 10 1 0 951 | 10 11 1 0 952 | 11 12 1 0 953 | 10 13 1 0 954 | 13 14 1 0 955 | 14 15 2 0 956 | 14 16 1 0 957 | 16 17 2 0 958 | 17 18 1 0 959 | 18 19 1 0 960 | 19 20 1 0 961 | 20 21 1 0 962 | 21 22 1 0 963 | 22 23 1 0 964 | 23 24 1 0 965 | 18 25 1 0 966 | 25 26 2 0 967 | 26 27 1 0 968 | 4 28 2 0 969 | 28 29 1 0 970 | 29 30 1 0 971 | 30 31 2 0 972 | 31 32 1 0 973 | 32 33 1 0 974 | 33 2 1 0 975 | 12 7 1 0 976 | 26 16 1 0 977 | 33 29 2 0 978 | 27 10 1 0 979 | 24 19 1 0 980 | M END 981 | $$$$ 982 | 983 | RDKit 2D 984 | 985 | 31 35 0 0 0 0 0 0 0 0999 V2000 986 | 5.0566 2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 987 | 4.2470 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 988 | 3.3338 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 989 | 2.5242 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 990 | 1.6112 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 991 | 1.5076 2.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 992 | 0.8014 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 993 | 0.9048 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 994 | 0.0952 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 995 | -0.8178 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 996 | -0.9214 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 997 | -0.1116 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 998 | -0.7144 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 999 | -1.5242 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1000 | -1.4208 -2.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1001 | -2.4372 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1002 | -3.3514 -1.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1003 | -4.0194 -0.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1004 | -5.0140 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1005 | -4.9106 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1006 | -5.8238 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1007 | -5.6010 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1008 | -3.5186 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1009 | -2.5406 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1010 | -1.7310 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1011 | 2.6276 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1012 | 3.5408 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1013 | 3.8486 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1014 | 4.8486 -1.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1015 | 5.1586 -0.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1016 | 4.3504 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1017 | 1 2 1 0 1018 | 2 3 2 0 1019 | 3 4 1 0 1020 | 4 5 1 0 1021 | 5 6 2 0 1022 | 5 7 1 0 1023 | 7 8 1 0 1024 | 8 9 1 0 1025 | 9 10 1 0 1026 | 10 11 1 0 1027 | 11 12 1 0 1028 | 10 13 1 0 1029 | 13 14 1 0 1030 | 14 15 2 0 1031 | 14 16 1 0 1032 | 16 17 2 0 1033 | 17 18 1 0 1034 | 18 19 1 0 1035 | 19 20 1 0 1036 | 19 21 1 0 1037 | 19 22 1 0 1038 | 18 23 1 0 1039 | 23 24 2 0 1040 | 24 25 1 0 1041 | 4 26 2 0 1042 | 26 27 1 0 1043 | 27 28 1 0 1044 | 28 29 2 0 1045 | 29 30 1 0 1046 | 30 31 1 0 1047 | 31 2 1 0 1048 | 12 7 1 0 1049 | 24 16 1 0 1050 | 31 27 2 0 1051 | 25 10 1 0 1052 | M END 1053 | $$$$ 1054 | 1055 | RDKit 2D 1056 | 1057 | 30 34 0 0 0 0 0 0 0 0999 V2000 1058 | -5.7472 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1059 | -5.3394 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1060 | -4.3448 1.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1061 | -3.6768 1.9044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1062 | -2.7626 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1063 | -2.8660 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1064 | -3.8440 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1065 | -4.2498 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1066 | -2.0564 -0.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1067 | -1.1434 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1068 | -0.2302 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1069 | 0.5794 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1070 | 0.4760 -0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1071 | 1.2856 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1072 | 1.1822 -2.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1073 | 2.1988 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1074 | 2.3022 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1075 | 3.2152 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1076 | 4.0250 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1077 | 5.0028 -0.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1078 | 5.5038 -0.8686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1079 | 4.8354 -1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1080 | 5.0444 -2.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1081 | 3.9216 -1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1082 | 3.0084 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1083 | -0.4370 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1084 | -1.2468 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1085 | -1.0400 1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1086 | -1.8496 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1087 | -1.7462 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1088 | 1 2 1 0 1089 | 2 3 1 0 1090 | 3 4 1 0 1091 | 4 5 2 0 1092 | 5 6 1 0 1093 | 6 7 2 0 1094 | 7 8 1 0 1095 | 6 9 1 0 1096 | 9 10 1 0 1097 | 10 11 1 0 1098 | 11 12 1 0 1099 | 12 13 1 0 1100 | 13 14 1 0 1101 | 14 15 2 0 1102 | 14 16 1 0 1103 | 16 17 2 0 1104 | 17 18 1 0 1105 | 18 19 2 0 1106 | 19 20 1 0 1107 | 20 21 1 0 1108 | 21 22 2 0 1109 | 22 23 1 0 1110 | 22 24 1 0 1111 | 24 25 2 0 1112 | 13 26 1 0 1113 | 26 27 1 0 1114 | 10 28 1 0 1115 | 28 29 1 0 1116 | 29 30 2 0 1117 | 7 3 1 0 1118 | 27 10 1 0 1119 | 29 5 1 0 1120 | 25 16 1 0 1121 | 24 19 1 0 1122 | M END 1123 | $$$$ 1124 | 1125 | RDKit 2D 1126 | 1127 | 31 35 0 0 0 0 0 0 0 0999 V2000 1128 | -5.7524 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1129 | -5.3446 -0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1130 | -4.3500 -0.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1131 | -3.6820 -1.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1132 | -2.7678 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1133 | -2.8712 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1134 | -3.8492 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1135 | -4.2550 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1136 | -2.0616 0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1137 | -1.1484 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1138 | -0.2354 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1139 | 0.5742 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1140 | 0.4708 1.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1141 | 1.2806 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1142 | 1.1770 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1143 | 2.1936 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1144 | 3.0032 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1145 | 3.9164 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1146 | 4.7260 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1147 | 4.0198 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1148 | 4.8280 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1149 | 4.5180 -1.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1150 | 3.5180 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1151 | 2.9294 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1152 | 3.2102 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1153 | 2.2970 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1154 | -0.4422 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1155 | -1.2520 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1156 | -1.0450 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1157 | -1.8548 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1158 | -1.7514 -2.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1159 | 1 2 1 0 1160 | 2 3 1 0 1161 | 3 4 1 0 1162 | 4 5 2 0 1163 | 5 6 1 0 1164 | 6 7 2 0 1165 | 7 8 1 0 1166 | 6 9 1 0 1167 | 9 10 1 0 1168 | 10 11 1 0 1169 | 11 12 1 0 1170 | 12 13 1 0 1171 | 13 14 1 0 1172 | 14 15 2 0 1173 | 14 16 1 0 1174 | 16 17 2 0 1175 | 17 18 1 0 1176 | 18 19 1 0 1177 | 18 20 2 0 1178 | 20 21 1 0 1179 | 21 22 1 0 1180 | 22 23 2 0 1181 | 23 24 1 0 1182 | 23 25 1 0 1183 | 25 26 2 0 1184 | 13 27 1 0 1185 | 27 28 1 0 1186 | 10 29 1 0 1187 | 29 30 1 0 1188 | 30 31 2 0 1189 | 7 3 1 0 1190 | 28 10 1 0 1191 | 30 5 1 0 1192 | 26 16 1 0 1193 | 25 20 1 0 1194 | M END 1195 | $$$$ 1196 | 1197 | RDKit 2D 1198 | 1199 | 31 35 0 0 0 0 0 0 0 0999 V2000 1200 | 5.8025 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1201 | 4.8511 -2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1202 | 4.6419 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1203 | 5.3103 -0.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1204 | 4.8093 0.0901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1205 | 3.8315 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1206 | 3.0219 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1207 | 2.1087 0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1208 | 2.0053 -0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1209 | 1.0923 -1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1210 | 0.9889 -2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1211 | 0.2825 -0.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1212 | 0.3859 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1213 | -0.4237 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1214 | -1.3367 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1215 | -1.4401 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1216 | -0.6305 -1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1217 | -1.2333 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1218 | -2.0431 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1219 | -1.9395 2.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1220 | -2.9561 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1221 | -3.8701 1.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1222 | -4.5383 1.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1223 | -5.5329 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1224 | -5.9407 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1225 | -4.0375 0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1226 | -4.4433 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1227 | -3.0595 0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1228 | -2.2499 0.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1229 | 2.8149 -1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1230 | 3.7281 -1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1231 | 1 2 1 0 1232 | 2 3 1 0 1233 | 3 4 2 0 1234 | 4 5 1 0 1235 | 5 6 1 0 1236 | 6 7 2 0 1237 | 7 8 1 0 1238 | 8 9 2 0 1239 | 9 10 1 0 1240 | 10 11 2 0 1241 | 10 12 1 0 1242 | 12 13 1 0 1243 | 13 14 1 0 1244 | 14 15 1 0 1245 | 15 16 1 0 1246 | 16 17 1 0 1247 | 15 18 1 0 1248 | 18 19 1 0 1249 | 19 20 2 0 1250 | 19 21 1 0 1251 | 21 22 2 0 1252 | 22 23 1 0 1253 | 23 24 1 0 1254 | 24 25 1 0 1255 | 23 26 1 0 1256 | 26 27 1 0 1257 | 26 28 2 0 1258 | 28 29 1 0 1259 | 9 30 1 0 1260 | 30 31 2 0 1261 | 31 3 1 0 1262 | 31 6 1 0 1263 | 17 12 1 0 1264 | 28 21 1 0 1265 | 29 15 1 0 1266 | M END 1267 | $$$$ 1268 | 1269 | RDKit 2D 1270 | 1271 | 31 35 0 0 0 0 0 0 0 0999 V2000 1272 | 5.5517 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1273 | 4.6387 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1274 | 3.8289 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1275 | 2.9159 -1.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1276 | 2.1061 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1277 | 1.1931 -1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1278 | 1.0897 -2.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1279 | 0.3835 -1.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1280 | 0.4869 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1281 | -0.3227 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1282 | -1.2359 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1283 | -1.3393 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1284 | -0.5297 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1285 | -1.1325 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1286 | -1.9421 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1287 | -1.8387 2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1288 | -2.8553 1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1289 | -3.7693 1.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1290 | -4.4375 1.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1291 | -5.4321 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1292 | -5.8399 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1293 | -3.9367 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1294 | -4.3425 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1295 | -2.9587 0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1296 | -2.1489 -0.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1297 | 2.2097 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1298 | 3.1227 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1299 | 3.4305 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1300 | 4.4305 1.1683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1301 | 4.7405 0.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1302 | 3.9323 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1303 | 1 2 1 0 1304 | 2 3 1 0 1305 | 3 4 2 0 1306 | 4 5 1 0 1307 | 5 6 1 0 1308 | 6 7 2 0 1309 | 6 8 1 0 1310 | 8 9 1 0 1311 | 9 10 1 0 1312 | 10 11 1 0 1313 | 11 12 1 0 1314 | 12 13 1 0 1315 | 11 14 1 0 1316 | 14 15 1 0 1317 | 15 16 2 0 1318 | 15 17 1 0 1319 | 17 18 2 0 1320 | 18 19 1 0 1321 | 19 20 1 0 1322 | 20 21 1 0 1323 | 19 22 1 0 1324 | 22 23 1 0 1325 | 22 24 2 0 1326 | 24 25 1 0 1327 | 5 26 2 0 1328 | 26 27 1 0 1329 | 27 28 1 0 1330 | 28 29 2 0 1331 | 29 30 1 0 1332 | 30 31 1 0 1333 | 31 3 1 0 1334 | 13 8 1 0 1335 | 24 17 1 0 1336 | 31 27 2 0 1337 | 25 11 1 0 1338 | M END 1339 | $$$$ 1340 | 1341 | RDKit 2D 1342 | 1343 | 33 37 0 0 0 0 0 0 0 0999 V2000 1344 | 6.1068 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1345 | 5.2992 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1346 | 4.3874 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1347 | 3.5656 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1348 | 2.6428 -1.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1349 | 1.8298 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1350 | 0.9252 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1351 | 0.8162 -2.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1352 | 0.1264 -0.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1353 | 0.1946 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1354 | -0.6182 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1355 | -1.5256 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1356 | -1.6364 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1357 | -0.7970 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1358 | -1.4200 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1359 | -2.2260 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1360 | -2.1216 2.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1361 | -3.1312 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1362 | -4.0494 1.7415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1363 | -4.7224 1.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1364 | -5.7070 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1365 | -6.1150 2.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1366 | -4.2120 0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1367 | -4.6274 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1368 | -3.2424 0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1369 | -2.4248 -0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1370 | 1.9052 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1371 | 2.8388 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1372 | 3.1318 1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1373 | 2.5310 1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1374 | 4.1332 1.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1375 | 4.4746 0.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1376 | 3.6674 -0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1377 | 1 2 1 0 1378 | 2 3 1 0 1379 | 3 4 1 0 1380 | 4 5 2 0 1381 | 5 6 1 0 1382 | 6 7 1 0 1383 | 7 8 2 0 1384 | 7 9 1 0 1385 | 9 10 1 0 1386 | 10 11 1 0 1387 | 11 12 1 0 1388 | 12 13 1 0 1389 | 13 14 1 0 1390 | 12 15 1 0 1391 | 15 16 1 0 1392 | 16 17 2 0 1393 | 16 18 1 0 1394 | 18 19 2 0 1395 | 19 20 1 0 1396 | 20 21 1 0 1397 | 21 22 1 0 1398 | 20 23 1 0 1399 | 23 24 1 0 1400 | 23 25 2 0 1401 | 25 26 1 0 1402 | 6 27 2 0 1403 | 27 28 1 0 1404 | 28 29 1 0 1405 | 29 30 1 0 1406 | 29 31 2 0 1407 | 31 32 1 0 1408 | 32 33 1 0 1409 | 33 4 1 0 1410 | 14 9 1 0 1411 | 25 18 1 0 1412 | 33 28 2 0 1413 | 26 12 1 0 1414 | M END 1415 | $$$$ 1416 | 1417 | RDKit 2D 1418 | 1419 | 34 38 0 0 0 0 0 0 0 0999 V2000 1420 | 6.0206 -2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1421 | 5.2132 -1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1422 | 4.3012 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1423 | 3.4796 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1424 | 2.5566 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1425 | 1.7438 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1426 | 0.8392 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1427 | 0.7302 -2.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1428 | 0.0402 -1.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1429 | 0.1086 -0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1430 | -0.7042 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1431 | -1.6116 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1432 | -1.7224 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1433 | -0.8832 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1434 | -1.5060 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1435 | -2.3122 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1436 | -2.2078 2.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1437 | -3.2172 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1438 | -4.1354 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1439 | -4.8084 0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1440 | -5.7932 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1441 | -6.2012 1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1442 | -4.2980 0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1443 | -4.7136 -0.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1444 | -3.3284 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1445 | -2.5108 -0.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1446 | 1.8192 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1447 | 2.7528 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1448 | 3.0460 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1449 | 2.4464 1.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1450 | 2.8390 2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1451 | 4.0472 1.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1452 | 4.3884 0.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1453 | 3.5814 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1454 | 1 2 1 0 1455 | 2 3 1 0 1456 | 3 4 1 0 1457 | 4 5 2 0 1458 | 5 6 1 0 1459 | 6 7 1 0 1460 | 7 8 2 0 1461 | 7 9 1 0 1462 | 9 10 1 0 1463 | 10 11 1 0 1464 | 11 12 1 0 1465 | 12 13 1 0 1466 | 13 14 1 0 1467 | 12 15 1 0 1468 | 15 16 1 0 1469 | 16 17 2 0 1470 | 16 18 1 0 1471 | 18 19 2 0 1472 | 19 20 1 0 1473 | 20 21 1 0 1474 | 21 22 1 0 1475 | 20 23 1 0 1476 | 23 24 1 0 1477 | 23 25 2 0 1478 | 25 26 1 0 1479 | 6 27 2 0 1480 | 27 28 1 0 1481 | 28 29 1 0 1482 | 29 30 1 0 1483 | 30 31 1 0 1484 | 29 32 2 0 1485 | 32 33 1 0 1486 | 33 34 1 0 1487 | 34 4 1 0 1488 | 14 9 1 0 1489 | 25 18 1 0 1490 | 34 28 2 0 1491 | 26 12 1 0 1492 | M END 1493 | $$$$ 1494 | 1495 | RDKit 2D 1496 | 1497 | 29 33 0 0 0 0 0 0 0 0999 V2000 1498 | -5.5734 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1499 | -5.1656 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1500 | -4.1710 1.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1501 | -3.5028 1.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1502 | -2.5888 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1503 | -2.6922 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1504 | -3.6702 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1505 | -4.0760 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1506 | -1.8824 -0.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1507 | -0.9694 0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1508 | -0.0564 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1509 | 0.7534 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1510 | 0.6500 -0.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1511 | 1.4596 -1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1512 | 1.3562 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1513 | 2.3726 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1514 | 2.4762 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1515 | 3.3892 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1516 | 4.1988 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1517 | 5.1766 -0.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1518 | 5.6776 -0.9580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1519 | 5.0094 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1520 | 4.0954 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1521 | 3.1824 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1522 | -0.2632 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1523 | -1.0728 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1524 | -0.8660 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1525 | -1.6756 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1526 | -1.5722 2.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1527 | 1 2 1 0 1528 | 2 3 1 0 1529 | 3 4 1 0 1530 | 4 5 2 0 1531 | 5 6 1 0 1532 | 6 7 2 0 1533 | 7 8 1 0 1534 | 6 9 1 0 1535 | 9 10 1 0 1536 | 10 11 1 0 1537 | 11 12 1 0 1538 | 12 13 1 0 1539 | 13 14 1 0 1540 | 14 15 2 0 1541 | 14 16 1 0 1542 | 16 17 2 0 1543 | 17 18 1 0 1544 | 18 19 2 0 1545 | 19 20 1 0 1546 | 20 21 1 0 1547 | 21 22 2 0 1548 | 22 23 1 0 1549 | 23 24 2 0 1550 | 13 25 1 0 1551 | 25 26 1 0 1552 | 10 27 1 0 1553 | 27 28 1 0 1554 | 28 29 2 0 1555 | 7 3 1 0 1556 | 26 10 1 0 1557 | 28 5 1 0 1558 | 24 16 1 0 1559 | 23 19 1 0 1560 | M END 1561 | $$$$ 1562 | 1563 | RDKit 2D 1564 | 1565 | 31 35 0 0 0 0 0 0 0 0999 V2000 1566 | -5.7524 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1567 | -5.3446 -0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1568 | -4.3500 -0.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1569 | -3.6820 -1.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1570 | -2.7678 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1571 | -2.8712 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1572 | -3.8492 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1573 | -4.2550 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1574 | -2.0616 0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1575 | -1.1484 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1576 | -0.2354 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1577 | 0.5742 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1578 | 0.4708 1.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1579 | 1.2806 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1580 | 1.1770 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1581 | 2.1936 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1582 | 3.0032 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1583 | 3.9164 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1584 | 4.7260 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1585 | 4.0198 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1586 | 4.8280 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1587 | 4.5180 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1588 | 3.5180 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1589 | 2.9294 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1590 | 3.2102 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1591 | 2.2970 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1592 | -0.4422 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1593 | -1.2520 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1594 | -1.0450 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1595 | -1.8548 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1596 | -1.7514 -2.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1597 | 1 2 1 0 1598 | 2 3 1 0 1599 | 3 4 1 0 1600 | 4 5 2 0 1601 | 5 6 1 0 1602 | 6 7 2 0 1603 | 7 8 1 0 1604 | 6 9 1 0 1605 | 9 10 1 0 1606 | 10 11 1 0 1607 | 11 12 1 0 1608 | 12 13 1 0 1609 | 13 14 1 0 1610 | 14 15 2 0 1611 | 14 16 1 0 1612 | 16 17 2 0 1613 | 17 18 1 0 1614 | 18 19 1 0 1615 | 18 20 2 0 1616 | 20 21 1 0 1617 | 21 22 1 0 1618 | 22 23 2 0 1619 | 23 24 1 0 1620 | 23 25 1 0 1621 | 25 26 2 0 1622 | 13 27 1 0 1623 | 27 28 1 0 1624 | 10 29 1 0 1625 | 29 30 1 0 1626 | 30 31 2 0 1627 | 7 3 1 0 1628 | 28 10 1 0 1629 | 30 5 1 0 1630 | 26 16 1 0 1631 | 25 20 1 0 1632 | M END 1633 | $$$$ 1634 | 1635 | RDKit 2D 1636 | 1637 | 30 34 0 0 0 0 0 0 0 0999 V2000 1638 | -5.6547 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1639 | -5.2469 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1640 | -4.2523 0.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1641 | -3.5843 1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1642 | -2.6701 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1643 | -2.7735 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1644 | -3.7515 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1645 | -4.1573 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1646 | -1.9639 -0.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1647 | -1.0509 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1648 | -0.1377 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1649 | 0.6719 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1650 | 0.5685 -1.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1651 | 1.3781 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1652 | 1.2747 -2.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1653 | 2.2913 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1654 | 3.1009 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1655 | 4.0141 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1656 | 4.8237 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1657 | 4.1175 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1658 | 4.9257 0.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1659 | 4.6157 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1660 | 3.6155 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1661 | 3.3077 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1662 | 2.3947 -0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1663 | -0.3445 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1664 | -1.1543 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1665 | -0.9473 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1666 | -1.7571 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1667 | -1.6537 2.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1668 | 1 2 1 0 1669 | 2 3 1 0 1670 | 3 4 1 0 1671 | 4 5 2 0 1672 | 5 6 1 0 1673 | 6 7 2 0 1674 | 7 8 1 0 1675 | 6 9 1 0 1676 | 9 10 1 0 1677 | 10 11 1 0 1678 | 11 12 1 0 1679 | 12 13 1 0 1680 | 13 14 1 0 1681 | 14 15 2 0 1682 | 14 16 1 0 1683 | 16 17 2 0 1684 | 17 18 1 0 1685 | 18 19 1 0 1686 | 18 20 2 0 1687 | 20 21 1 0 1688 | 21 22 2 0 1689 | 22 23 1 0 1690 | 23 24 1 0 1691 | 24 25 2 0 1692 | 13 26 1 0 1693 | 26 27 1 0 1694 | 10 28 1 0 1695 | 28 29 1 0 1696 | 29 30 2 0 1697 | 7 3 1 0 1698 | 27 10 1 0 1699 | 29 5 1 0 1700 | 25 16 1 0 1701 | 24 20 1 0 1702 | M END 1703 | $$$$ 1704 | 1705 | RDKit 2D 1706 | 1707 | 31 35 0 0 0 0 0 0 0 0999 V2000 1708 | -5.8225 -1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1709 | -5.4149 -0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1710 | -4.4203 -0.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1711 | -3.7521 -1.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1712 | -2.8379 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1713 | -2.9415 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1714 | -3.9195 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1715 | -4.3253 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1716 | -2.1317 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1717 | -1.2187 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1718 | -0.3055 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1719 | 0.5041 0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1720 | 0.4007 1.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1721 | 1.2103 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1722 | 1.1069 2.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1723 | 2.1235 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1724 | 2.9331 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1725 | 3.8461 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1726 | 4.6559 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1727 | 3.9497 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1728 | 4.7577 -0.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1729 | 4.4479 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1730 | 5.0347 -1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1731 | 3.4477 -1.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1732 | 3.1399 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1733 | 2.2269 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1734 | -0.5125 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1735 | -1.3221 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1736 | -1.1153 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1737 | -1.9249 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1738 | -1.8215 -2.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1739 | 1 2 1 0 1740 | 2 3 1 0 1741 | 3 4 1 0 1742 | 4 5 2 0 1743 | 5 6 1 0 1744 | 6 7 2 0 1745 | 7 8 1 0 1746 | 6 9 1 0 1747 | 9 10 1 0 1748 | 10 11 1 0 1749 | 11 12 1 0 1750 | 12 13 1 0 1751 | 13 14 1 0 1752 | 14 15 2 0 1753 | 14 16 1 0 1754 | 16 17 2 0 1755 | 17 18 1 0 1756 | 18 19 1 0 1757 | 18 20 2 0 1758 | 20 21 1 0 1759 | 21 22 2 0 1760 | 22 23 1 0 1761 | 22 24 1 0 1762 | 24 25 1 0 1763 | 25 26 2 0 1764 | 13 27 1 0 1765 | 27 28 1 0 1766 | 10 29 1 0 1767 | 29 30 1 0 1768 | 30 31 2 0 1769 | 7 3 1 0 1770 | 28 10 1 0 1771 | 30 5 1 0 1772 | 26 16 1 0 1773 | 25 20 1 0 1774 | M END 1775 | $$$$ 1776 | 1777 | RDKit 2D 1778 | 1779 | 31 35 0 0 0 0 0 0 0 0999 V2000 1780 | 2.9835 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1781 | 3.5721 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1782 | 4.5721 -1.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1783 | 4.8821 -0.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1784 | 4.0739 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1785 | 3.9705 1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1786 | 4.7801 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1787 | 3.0573 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1788 | 2.2477 1.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1789 | 1.3347 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1790 | 1.2311 2.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1791 | 0.5249 1.1557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1792 | 0.6283 0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1793 | -0.1813 -0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1794 | -1.0943 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1795 | -1.1977 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1796 | -0.3881 1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1797 | -0.9909 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1798 | -1.8007 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1799 | -1.6971 -2.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1800 | -2.7137 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1801 | -3.6277 -1.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1802 | -4.2959 -0.8535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1803 | -5.2905 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1804 | -5.8773 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1805 | -5.6983 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1806 | -3.7951 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1807 | -2.8171 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1808 | -2.0075 0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1809 | 2.3511 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1810 | 3.2643 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1811 | 1 2 1 0 1812 | 2 3 2 0 1813 | 3 4 1 0 1814 | 4 5 1 0 1815 | 5 6 2 0 1816 | 6 7 1 0 1817 | 6 8 1 0 1818 | 8 9 2 0 1819 | 9 10 1 0 1820 | 10 11 2 0 1821 | 10 12 1 0 1822 | 12 13 1 0 1823 | 13 14 1 0 1824 | 14 15 1 0 1825 | 15 16 1 0 1826 | 16 17 1 0 1827 | 15 18 1 0 1828 | 18 19 1 0 1829 | 19 20 2 0 1830 | 19 21 1 0 1831 | 21 22 2 0 1832 | 22 23 1 0 1833 | 23 24 1 0 1834 | 24 25 1 0 1835 | 24 26 1 0 1836 | 23 27 1 0 1837 | 27 28 2 0 1838 | 28 29 1 0 1839 | 9 30 1 0 1840 | 30 31 2 0 1841 | 31 2 1 0 1842 | 31 5 1 0 1843 | 17 12 1 0 1844 | 28 21 1 0 1845 | 29 15 1 0 1846 | M END 1847 | $$$$ 1848 | 1849 | RDKit 2D 1850 | 1851 | 34 39 0 0 0 0 0 0 0 0999 V2000 1852 | 3.5135 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1853 | 4.1019 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1854 | 5.1021 -0.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1855 | 5.4121 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1856 | 4.6039 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1857 | 4.5005 1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1858 | 5.3101 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1859 | 3.5873 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1860 | 2.7777 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1861 | 1.8645 1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1862 | 1.7611 2.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1863 | 1.0549 1.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1864 | 1.1583 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1865 | 0.3487 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1866 | -0.5645 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1867 | -0.6679 1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1868 | 0.1419 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1869 | -0.4611 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1870 | -1.2707 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1871 | -1.1673 -2.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1872 | -2.1837 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1873 | -3.0979 -1.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1874 | -3.7659 -0.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1875 | -4.7605 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1876 | -5.4289 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1877 | -6.3429 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1878 | -6.2393 -1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1879 | -5.2617 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1880 | -3.2651 0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1881 | -3.6709 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1882 | -2.2871 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1883 | -1.4775 0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1884 | 2.8811 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1885 | 3.7941 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1886 | 1 2 1 0 1887 | 2 3 2 0 1888 | 3 4 1 0 1889 | 4 5 1 0 1890 | 5 6 2 0 1891 | 6 7 1 0 1892 | 6 8 1 0 1893 | 8 9 2 0 1894 | 9 10 1 0 1895 | 10 11 2 0 1896 | 10 12 1 0 1897 | 12 13 1 0 1898 | 13 14 1 0 1899 | 14 15 1 0 1900 | 15 16 1 0 1901 | 16 17 1 0 1902 | 15 18 1 0 1903 | 18 19 1 0 1904 | 19 20 2 0 1905 | 19 21 1 0 1906 | 21 22 2 0 1907 | 22 23 1 0 1908 | 23 24 1 0 1909 | 24 25 1 0 1910 | 25 26 1 0 1911 | 26 27 1 0 1912 | 27 28 1 0 1913 | 23 29 1 0 1914 | 29 30 1 0 1915 | 29 31 2 0 1916 | 31 32 1 0 1917 | 9 33 1 0 1918 | 33 34 2 0 1919 | 34 2 1 0 1920 | 34 5 1 0 1921 | 17 12 1 0 1922 | 31 21 1 0 1923 | 32 15 1 0 1924 | 28 24 1 0 1925 | M END 1926 | $$$$ 1927 | 1928 | RDKit 2D 1929 | 1930 | 31 35 0 0 0 0 0 0 0 0999 V2000 1931 | 5.0566 2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1932 | 4.2470 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1933 | 3.3338 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1934 | 2.5242 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1935 | 1.6112 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1936 | 1.5076 2.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1937 | 0.8014 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1938 | 0.9048 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1939 | 0.0952 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1940 | -0.8178 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1941 | -0.9214 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1942 | -0.1116 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1943 | -0.7144 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1944 | -1.5242 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1945 | -1.4208 -2.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1946 | -2.4372 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1947 | -3.3514 -1.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1948 | -4.0194 -0.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1949 | -5.0140 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1950 | -4.9106 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1951 | -5.8238 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1952 | -5.6010 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1953 | -3.5186 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1954 | -2.5406 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1955 | -1.7310 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1956 | 2.6276 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1957 | 3.5408 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1958 | 3.8486 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1959 | 4.8486 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1960 | 5.1586 -0.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1961 | 4.3504 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1962 | 1 2 1 0 1963 | 2 3 2 0 1964 | 3 4 1 0 1965 | 4 5 1 0 1966 | 5 6 2 0 1967 | 5 7 1 0 1968 | 7 8 1 0 1969 | 8 9 1 0 1970 | 9 10 1 0 1971 | 10 11 1 0 1972 | 11 12 1 0 1973 | 10 13 1 0 1974 | 13 14 1 0 1975 | 14 15 2 0 1976 | 14 16 1 0 1977 | 16 17 2 0 1978 | 17 18 1 0 1979 | 18 19 1 0 1980 | 19 20 1 0 1981 | 19 21 1 0 1982 | 19 22 1 0 1983 | 18 23 1 0 1984 | 23 24 2 0 1985 | 24 25 1 0 1986 | 4 26 2 0 1987 | 26 27 1 0 1988 | 27 28 1 0 1989 | 28 29 1 0 1990 | 29 30 2 0 1991 | 30 31 1 0 1992 | 31 2 1 0 1993 | 12 7 1 0 1994 | 24 16 1 0 1995 | 31 27 2 0 1996 | 25 10 1 0 1997 | M END 1998 | $$$$ 1999 | 2000 | RDKit 2D 2001 | 2002 | 32 36 0 0 0 0 0 0 0 0999 V2000 2003 | 5.2655 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2004 | 4.6787 -0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2005 | 4.9887 -0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2006 | 4.1805 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2007 | 4.0771 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2008 | 4.8867 2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2009 | 3.1639 1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2010 | 2.3543 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2011 | 1.4413 1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2012 | 1.3379 2.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2013 | 0.6315 1.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2014 | 0.7349 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2015 | -0.0747 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2016 | -0.9877 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2017 | -1.0911 1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2018 | -0.2815 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2019 | -0.8843 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2020 | -1.6939 -1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2021 | -1.5905 -2.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2022 | -2.6071 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2023 | -3.5211 -1.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2024 | -4.1893 -0.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2025 | -5.1839 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2026 | -5.0805 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2027 | -5.9935 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2028 | -5.7707 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2029 | -3.6885 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2030 | -2.7105 -0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2031 | -1.9009 0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2032 | 2.4577 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2033 | 3.3709 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2034 | 3.6787 -0.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2035 | 1 2 1 0 2036 | 2 3 2 0 2037 | 3 4 1 0 2038 | 4 5 2 0 2039 | 5 6 1 0 2040 | 5 7 1 0 2041 | 7 8 2 0 2042 | 8 9 1 0 2043 | 9 10 2 0 2044 | 9 11 1 0 2045 | 11 12 1 0 2046 | 12 13 1 0 2047 | 13 14 1 0 2048 | 14 15 1 0 2049 | 15 16 1 0 2050 | 14 17 1 0 2051 | 17 18 1 0 2052 | 18 19 2 0 2053 | 18 20 1 0 2054 | 20 21 2 0 2055 | 21 22 1 0 2056 | 22 23 1 0 2057 | 23 24 1 0 2058 | 23 25 1 0 2059 | 23 26 1 0 2060 | 22 27 1 0 2061 | 27 28 2 0 2062 | 28 29 1 0 2063 | 8 30 1 0 2064 | 30 31 2 0 2065 | 31 32 1 0 2066 | 32 2 1 0 2067 | 31 4 1 0 2068 | 16 11 1 0 2069 | 28 20 1 0 2070 | 29 14 1 0 2071 | M END 2072 | $$$$ 2073 | -------------------------------------------------------------------------------- /Notebooks/data/aromatic_bridge_mols.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282015132D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 12 13 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 C -4.5833 -5.21 0 0 9 | M V30 2 C -5.917 -5.98 0 0 10 | M V30 3 C -5.917 -7.52 0 0 11 | M V30 4 N -4.5833 -8.29 0 0 12 | M V30 5 N -3.2497 -7.52 0 0 13 | M V30 6 C -3.2497 -5.98 0 0 14 | M V30 7 C -4.5833 -3.67 0 0 15 | M V30 8 C -4.5833 -0.5899 0 0 16 | M V30 9 N -5.917 -1.3599 0 0 17 | M V30 10 C -5.917 -2.8999 0 0 18 | M V30 11 C -3.2497 -2.8999 0 0 19 | M V30 12 C -3.2497 -1.3599 0 0 20 | M V30 END ATOM 21 | M V30 BEGIN BOND 22 | M V30 1 1 1 2 23 | M V30 2 2 2 3 24 | M V30 3 1 3 4 25 | M V30 4 2 4 5 26 | M V30 5 1 5 6 27 | M V30 6 2 1 6 28 | M V30 7 1 1 7 29 | M V30 8 1 8 9 30 | M V30 9 2 9 10 31 | M V30 10 1 11 12 32 | M V30 11 2 8 12 33 | M V30 12 1 10 7 34 | M V30 13 2 7 11 35 | M V30 END BOND 36 | M V30 END CTAB 37 | M END 38 | $$$$ 39 | 40 | Mrv2007 05282015142D 41 | 42 | 0 0 0 0 0 999 V3000 43 | M V30 BEGIN CTAB 44 | M V30 COUNTS 14 16 0 0 0 45 | M V30 BEGIN ATOM 46 | M V30 1 C -4.5833 -5.21 0 0 47 | M V30 2 C -5.917 -5.98 0 0 48 | M V30 3 C -5.917 -7.52 0 0 49 | M V30 4 N -4.5833 -8.29 0 0 50 | M V30 5 N -3.2497 -7.52 0 0 51 | M V30 6 C -3.2497 -5.98 0 0 52 | M V30 7 C -4.5833 -3.67 0 0 53 | M V30 8 C -4.5833 -0.5899 0 0 54 | M V30 9 N -5.917 -1.3599 0 0 55 | M V30 10 C -5.917 -2.8999 0 0 56 | M V30 11 C -3.2497 -2.8999 0 0 57 | M V30 12 C -3.2497 -1.3599 0 0 58 | M V30 13 C -7.2507 -3.67 0 0 59 | M V30 14 C -7.2507 -5.21 0 0 60 | M V30 END ATOM 61 | M V30 BEGIN BOND 62 | M V30 1 2 1 2 63 | M V30 2 1 2 3 64 | M V30 3 2 3 4 65 | M V30 4 1 4 5 66 | M V30 5 2 5 6 67 | M V30 6 1 1 6 68 | M V30 7 2 8 9 69 | M V30 8 1 9 10 70 | M V30 9 2 11 12 71 | M V30 10 1 8 12 72 | M V30 11 2 10 7 73 | M V30 12 1 7 11 74 | M V30 13 2 13 14 75 | M V30 14 1 10 13 76 | M V30 15 1 14 2 77 | M V30 16 1 1 7 78 | M V30 END BOND 79 | M V30 END CTAB 80 | M END 81 | $$$$ 82 | 83 | Mrv2007 05282015202D 84 | 85 | 0 0 0 0 0 999 V3000 86 | M V30 BEGIN CTAB 87 | M V30 COUNTS 14 16 0 0 0 88 | M V30 BEGIN ATOM 89 | M V30 1 C -4.5833 -5.21 0 0 90 | M V30 2 C -5.917 -5.98 0 0 91 | M V30 3 C -5.917 -7.52 0 0 92 | M V30 4 N -4.5833 -8.29 0 0 93 | M V30 5 N -3.2497 -7.52 0 0 94 | M V30 6 C -3.2497 -5.98 0 0 95 | M V30 7 C -4.5833 -3.67 0 0 96 | M V30 8 C -4.5833 -0.5899 0 0 97 | M V30 9 N -5.917 -1.3599 0 0 98 | M V30 10 C -5.917 -2.8999 0 0 99 | M V30 11 C -3.2497 -2.8999 0 0 100 | M V30 12 C -3.2497 -1.3599 0 0 101 | M V30 13 C -7.2507 -3.67 0 0 102 | M V30 14 C -7.2507 -5.21 0 0 103 | M V30 END ATOM 104 | M V30 BEGIN BOND 105 | M V30 1 2 1 2 106 | M V30 2 1 2 3 107 | M V30 3 2 3 4 108 | M V30 4 1 4 5 109 | M V30 5 2 5 6 110 | M V30 6 1 1 6 111 | M V30 7 2 8 9 112 | M V30 8 1 9 10 113 | M V30 9 2 11 12 114 | M V30 10 1 8 12 115 | M V30 11 2 10 7 116 | M V30 12 1 7 11 117 | M V30 13 1 13 14 118 | M V30 14 1 10 13 119 | M V30 15 1 14 2 120 | M V30 16 1 1 7 121 | M V30 END BOND 122 | M V30 END CTAB 123 | M END 124 | $$$$ 125 | 126 | Mrv2007 05282015272D 127 | 128 | 0 0 0 0 0 999 V3000 129 | M V30 BEGIN CTAB 130 | M V30 COUNTS 16 19 0 0 0 131 | M V30 BEGIN ATOM 132 | M V30 1 C -4.5833 -5.21 0 0 133 | M V30 2 C -5.917 -5.98 0 0 134 | M V30 3 C -5.917 -7.52 0 0 135 | M V30 4 N -4.5833 -8.29 0 0 136 | M V30 5 N -3.2497 -7.52 0 0 137 | M V30 6 C -3.2497 -5.98 0 0 138 | M V30 7 C -4.5833 -3.67 0 0 139 | M V30 8 C -4.5833 -0.5899 0 0 140 | M V30 9 N -5.917 -1.3599 0 0 141 | M V30 10 C -5.917 -2.8999 0 0 142 | M V30 11 C -3.2497 -2.8999 0 0 143 | M V30 12 C -3.2497 -1.3599 0 0 144 | M V30 13 C -7.2507 -3.67 0 0 145 | M V30 14 C -7.2507 -5.21 0 0 146 | M V30 15 C -1.916 -5.21 0 0 147 | M V30 16 C -1.916 -3.6699 0 0 148 | M V30 END ATOM 149 | M V30 BEGIN BOND 150 | M V30 1 1 1 2 151 | M V30 2 2 2 3 152 | M V30 3 1 3 4 153 | M V30 4 2 4 5 154 | M V30 5 1 5 6 155 | M V30 6 2 1 6 156 | M V30 7 1 8 9 157 | M V30 8 2 9 10 158 | M V30 9 1 11 12 159 | M V30 10 2 8 12 160 | M V30 11 1 10 7 161 | M V30 12 2 7 11 162 | M V30 13 1 13 14 163 | M V30 14 1 10 13 164 | M V30 15 1 14 2 165 | M V30 16 2 15 16 166 | M V30 17 1 11 16 167 | M V30 18 1 7 1 168 | M V30 19 1 6 15 169 | M V30 END BOND 170 | M V30 END CTAB 171 | M END 172 | $$$$ 173 | -------------------------------------------------------------------------------- /Notebooks/data/aromatic_bridge_qs.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282015132D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 12 13 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 C -4.5833 -5.21 0 0 9 | M V30 2 C -5.917 -5.98 0 0 10 | M V30 3 C -5.917 -7.52 0 0 11 | M V30 4 N -4.5833 -8.29 0 0 12 | M V30 5 N -3.2497 -7.52 0 0 13 | M V30 6 C -3.2497 -5.98 0 0 14 | M V30 7 C -4.5833 -3.67 0 0 15 | M V30 8 C -4.5833 -0.5899 0 0 16 | M V30 9 N -5.917 -1.3599 0 0 17 | M V30 10 C -5.917 -2.8999 0 0 18 | M V30 11 C -3.2497 -2.8999 0 0 19 | M V30 12 C -3.2497 -1.3599 0 0 20 | M V30 END ATOM 21 | M V30 BEGIN BOND 22 | M V30 1 1 1 2 23 | M V30 2 2 2 3 24 | M V30 3 1 3 4 25 | M V30 4 2 4 5 26 | M V30 5 1 5 6 27 | M V30 6 2 1 6 28 | M V30 7 1 1 7 29 | M V30 8 1 8 9 30 | M V30 9 2 9 10 31 | M V30 10 1 11 12 32 | M V30 11 2 8 12 33 | M V30 12 1 10 7 34 | M V30 13 2 7 11 35 | M V30 END BOND 36 | M V30 END CTAB 37 | M END 38 | $$$$ 39 | 40 | Mrv2007 05282015202D 41 | 42 | 0 0 0 0 0 999 V3000 43 | M V30 BEGIN CTAB 44 | M V30 COUNTS 14 16 0 0 0 45 | M V30 BEGIN ATOM 46 | M V30 1 C -4.5833 -5.21 0 0 47 | M V30 2 C -5.917 -5.98 0 0 48 | M V30 3 C -5.917 -7.52 0 0 49 | M V30 4 N -4.5833 -8.29 0 0 50 | M V30 5 N -3.2497 -7.52 0 0 51 | M V30 6 C -3.2497 -5.98 0 0 52 | M V30 7 C -4.5833 -3.67 0 0 53 | M V30 8 C -4.5833 -0.5899 0 0 54 | M V30 9 N -5.917 -1.3599 0 0 55 | M V30 10 C -5.917 -2.8999 0 0 56 | M V30 11 C -3.2497 -2.8999 0 0 57 | M V30 12 C -3.2497 -1.3599 0 0 58 | M V30 13 C -7.2507 -3.67 0 0 59 | M V30 14 C -7.2507 -5.21 0 0 60 | M V30 END ATOM 61 | M V30 BEGIN BOND 62 | M V30 1 2 1 2 63 | M V30 2 1 2 3 64 | M V30 3 2 3 4 65 | M V30 4 1 4 5 66 | M V30 5 2 5 6 67 | M V30 6 1 1 6 68 | M V30 7 2 8 9 69 | M V30 8 1 9 10 70 | M V30 9 2 11 12 71 | M V30 10 1 8 12 72 | M V30 11 2 10 7 73 | M V30 12 1 7 11 74 | M V30 13 1 13 14 75 | M V30 14 1 10 13 76 | M V30 15 1 14 2 77 | M V30 16 1 1 7 78 | M V30 END BOND 79 | M V30 END CTAB 80 | M END 81 | -------------------------------------------------------------------------------- /Notebooks/data/aromatic_neighbors_mols.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282014022D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 7 7 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 C -8.625 3.3317 0 0 9 | M V30 2 C -9.9587 2.5617 0 0 10 | M V30 3 C -9.9587 1.0216 0 0 11 | M V30 4 N -8.625 0.2516 0 0 12 | M V30 5 N -7.2913 1.0216 0 0 13 | M V30 6 C -7.2913 2.5617 0 0 14 | M V30 7 C -8.625 4.8717 0 0 15 | M V30 END ATOM 16 | M V30 BEGIN BOND 17 | M V30 1 1 1 2 18 | M V30 2 2 2 3 19 | M V30 3 1 3 4 20 | M V30 4 2 4 5 21 | M V30 5 1 5 6 22 | M V30 6 2 1 6 23 | M V30 7 1 1 7 24 | M V30 END BOND 25 | M V30 END CTAB 26 | M END 27 | $$$$ 28 | 29 | Mrv2007 05282014022D 30 | 31 | 0 0 0 0 0 999 V3000 32 | M V30 BEGIN CTAB 33 | M V30 COUNTS 8 8 0 0 0 34 | M V30 BEGIN ATOM 35 | M V30 1 C -8.625 3.3317 0 0 36 | M V30 2 C -9.9587 2.5617 0 0 37 | M V30 3 C -9.9587 1.0216 0 0 38 | M V30 4 N -8.625 0.2516 0 0 39 | M V30 5 N -7.2913 1.0216 0 0 40 | M V30 6 C -7.2913 2.5617 0 0 41 | M V30 7 C -8.625 4.8717 0 0 42 | M V30 8 C -7.2913 5.6417 0 0 43 | M V30 END ATOM 44 | M V30 BEGIN BOND 45 | M V30 1 1 1 2 46 | M V30 2 2 2 3 47 | M V30 3 1 3 4 48 | M V30 4 2 4 5 49 | M V30 5 1 5 6 50 | M V30 6 2 1 6 51 | M V30 7 1 1 7 52 | M V30 8 1 7 8 53 | M V30 END BOND 54 | M V30 END CTAB 55 | M END 56 | $$$$ 57 | 58 | Mrv2007 05282014042D 59 | 60 | 0 0 0 0 0 999 V3000 61 | M V30 BEGIN CTAB 62 | M V30 COUNTS 10 11 0 0 0 63 | M V30 BEGIN ATOM 64 | M V30 1 C -8.625 3.3317 0 0 65 | M V30 2 C -9.9587 2.5617 0 0 66 | M V30 3 C -9.9587 1.0216 0 0 67 | M V30 4 N -8.625 0.2516 0 0 68 | M V30 5 N -7.2913 1.0216 0 0 69 | M V30 6 C -7.2913 2.5617 0 0 70 | M V30 7 C -8.625 4.8717 0 0 71 | M V30 8 C -7.2913 5.6417 0 0 72 | M V30 9 C -5.9577 3.3317 0 0 73 | M V30 10 C -5.9577 4.8717 0 0 74 | M V30 END ATOM 75 | M V30 BEGIN BOND 76 | M V30 1 2 1 2 77 | M V30 2 1 2 3 78 | M V30 3 2 3 4 79 | M V30 4 1 4 5 80 | M V30 5 2 5 6 81 | M V30 6 1 1 6 82 | M V30 7 1 1 7 83 | M V30 8 1 7 8 84 | M V30 9 1 9 10 85 | M V30 10 1 8 10 86 | M V30 11 1 6 9 87 | M V30 END BOND 88 | M V30 END CTAB 89 | M END 90 | $$$$ 91 | 92 | Mrv2007 05282014042D 93 | 94 | 0 0 0 0 0 999 V3000 95 | M V30 BEGIN CTAB 96 | M V30 COUNTS 10 11 0 0 0 97 | M V30 BEGIN ATOM 98 | M V30 1 C -8.625 3.3317 0 0 99 | M V30 2 C -9.9587 2.5617 0 0 100 | M V30 3 C -9.9587 1.0216 0 0 101 | M V30 4 N -8.625 0.2516 0 0 102 | M V30 5 N -7.2913 1.0216 0 0 103 | M V30 6 C -7.2913 2.5617 0 0 104 | M V30 7 C -8.625 4.8717 0 0 105 | M V30 8 C -7.2913 5.6417 0 0 106 | M V30 9 C -5.9577 3.3317 0 0 107 | M V30 10 C -5.9577 4.8717 0 0 108 | M V30 END ATOM 109 | M V30 BEGIN BOND 110 | M V30 1 2 1 2 111 | M V30 2 1 2 3 112 | M V30 3 2 3 4 113 | M V30 4 1 4 5 114 | M V30 5 2 5 6 115 | M V30 6 1 1 6 116 | M V30 7 1 1 7 117 | M V30 8 2 9 10 118 | M V30 9 1 8 10 119 | M V30 10 1 6 9 120 | M V30 11 2 7 8 121 | M V30 END BOND 122 | M V30 END CTAB 123 | M END 124 | $$$$ 125 | 126 | Mrv2007 05282014052D 127 | 128 | 0 0 0 0 0 999 V3000 129 | M V30 BEGIN CTAB 130 | M V30 COUNTS 11 12 0 0 0 131 | M V30 BEGIN ATOM 132 | M V30 1 C -8.625 3.3317 0 0 133 | M V30 2 C -9.9587 2.5617 0 0 134 | M V30 3 C -9.9587 1.0216 0 0 135 | M V30 4 N -8.625 0.2516 0 0 136 | M V30 5 N -7.2913 1.0216 0 0 137 | M V30 6 C -7.2913 2.5617 0 0 138 | M V30 7 C -8.625 4.8717 0 0 139 | M V30 8 C -7.2913 5.6417 0 0 140 | M V30 9 C -5.9577 3.3317 0 0 141 | M V30 10 C -5.9577 4.8717 0 0 142 | M V30 11 C -9.9587 5.6417 0 0 143 | M V30 END ATOM 144 | M V30 BEGIN BOND 145 | M V30 1 2 1 2 146 | M V30 2 1 2 3 147 | M V30 3 2 3 4 148 | M V30 4 1 4 5 149 | M V30 5 2 5 6 150 | M V30 6 1 1 6 151 | M V30 7 1 1 7 152 | M V30 8 1 9 10 153 | M V30 9 1 8 10 154 | M V30 10 1 6 9 155 | M V30 11 1 7 8 156 | M V30 12 1 7 11 157 | M V30 END BOND 158 | M V30 END CTAB 159 | M END 160 | $$$$ 161 | 162 | Mrv2007 05282014042D 163 | 164 | 0 0 0 0 0 999 V3000 165 | M V30 BEGIN CTAB 166 | M V30 COUNTS 11 12 0 0 0 167 | M V30 BEGIN ATOM 168 | M V30 1 C -8.625 3.3317 0 0 169 | M V30 2 C -9.9587 2.5617 0 0 170 | M V30 3 C -9.9587 1.0216 0 0 171 | M V30 4 N -8.625 0.2516 0 0 172 | M V30 5 N -7.2913 1.0216 0 0 173 | M V30 6 C -7.2913 2.5617 0 0 174 | M V30 7 C -8.625 4.8717 0 0 175 | M V30 8 C -7.2913 5.6417 0 0 176 | M V30 9 C -5.9577 3.3317 0 0 177 | M V30 10 C -5.9577 4.8717 0 0 178 | M V30 11 C -9.9587 5.6417 0 0 179 | M V30 END ATOM 180 | M V30 BEGIN BOND 181 | M V30 1 2 1 2 182 | M V30 2 1 2 3 183 | M V30 3 2 3 4 184 | M V30 4 1 4 5 185 | M V30 5 2 5 6 186 | M V30 6 1 1 6 187 | M V30 7 1 1 7 188 | M V30 8 2 9 10 189 | M V30 9 1 8 10 190 | M V30 10 1 6 9 191 | M V30 11 2 7 8 192 | M V30 12 1 7 11 193 | M V30 END BOND 194 | M V30 END CTAB 195 | M END 196 | $$$$ 197 | 198 | Mrv2007 05282014072D 199 | 200 | 0 0 0 0 0 999 V3000 201 | M V30 BEGIN CTAB 202 | M V30 COUNTS 6 6 0 0 0 203 | M V30 BEGIN ATOM 204 | M V30 1 N -6.6667 0.9767 0 0 205 | M V30 2 C -7.9125 0.0714 0 0 206 | M V30 3 C -7.4367 -1.3931 0 0 207 | M V30 4 C -5.8967 -1.3931 0 0 208 | M V30 5 C -5.4208 0.0714 0 0 209 | M V30 6 C -3.9562 0.5473 0 0 210 | M V30 END ATOM 211 | M V30 BEGIN BOND 212 | M V30 1 1 1 2 213 | M V30 2 2 2 3 214 | M V30 3 1 3 4 215 | M V30 4 2 4 5 216 | M V30 5 1 1 5 217 | M V30 6 1 5 6 218 | M V30 END BOND 219 | M V30 END CTAB 220 | M END 221 | $$$$ 222 | 223 | Mrv2007 05282014072D 224 | 225 | 0 0 0 0 0 999 V3000 226 | M V30 BEGIN CTAB 227 | M V30 COUNTS 7 7 0 0 0 228 | M V30 BEGIN ATOM 229 | M V30 1 N -6.6667 0.9767 0 0 230 | M V30 2 C -7.9125 0.0714 0 0 231 | M V30 3 C -7.4367 -1.3931 0 0 232 | M V30 4 C -5.8967 -1.3931 0 0 233 | M V30 5 C -5.4208 0.0714 0 0 234 | M V30 6 C -3.9562 0.5473 0 0 235 | M V30 7 C -3.636 2.0537 0 0 236 | M V30 END ATOM 237 | M V30 BEGIN BOND 238 | M V30 1 1 1 2 239 | M V30 2 2 2 3 240 | M V30 3 1 3 4 241 | M V30 4 2 4 5 242 | M V30 5 1 1 5 243 | M V30 6 1 5 6 244 | M V30 7 1 6 7 245 | M V30 END BOND 246 | M V30 END CTAB 247 | M END 248 | $$$$ 249 | 250 | Mrv2007 05282014082D 251 | 252 | 0 0 0 0 0 999 V3000 253 | M V30 BEGIN CTAB 254 | M V30 COUNTS 9 10 0 0 0 255 | M V30 BEGIN ATOM 256 | M V30 1 N -6.6667 0.9767 0 0 257 | M V30 2 C -7.9125 0.0714 0 0 258 | M V30 3 C -7.4367 -1.3931 0 0 259 | M V30 4 C -5.8967 -1.3931 0 0 260 | M V30 5 C -5.4208 0.0714 0 0 261 | M V30 6 C -3.9042 0.3389 0 0 262 | M V30 7 C -4.9576 -2.5554 0 0 263 | M V30 8 C -3.441 -2.288 0 0 264 | M V30 9 C -2.9143 -0.8408 0 0 265 | M V30 END ATOM 266 | M V30 BEGIN BOND 267 | M V30 1 1 1 2 268 | M V30 2 2 2 3 269 | M V30 3 1 3 4 270 | M V30 4 2 4 5 271 | M V30 5 1 1 5 272 | M V30 6 2 7 8 273 | M V30 7 1 8 9 274 | M V30 8 2 6 9 275 | M V30 9 1 6 5 276 | M V30 10 1 4 7 277 | M V30 END BOND 278 | M V30 END CTAB 279 | M END 280 | $$$$ 281 | 282 | Mrv2007 05282014082D 283 | 284 | 0 0 0 0 0 999 V3000 285 | M V30 BEGIN CTAB 286 | M V30 COUNTS 9 10 0 0 0 287 | M V30 BEGIN ATOM 288 | M V30 1 N -6.6667 0.9767 0 0 289 | M V30 2 C -7.9125 0.0714 0 0 290 | M V30 3 C -7.4367 -1.3931 0 0 291 | M V30 4 C -5.8967 -1.3931 0 0 292 | M V30 5 C -5.4208 0.0714 0 0 293 | M V30 6 C -3.9042 0.3389 0 0 294 | M V30 7 C -4.9576 -2.5554 0 0 295 | M V30 8 C -3.441 -2.288 0 0 296 | M V30 9 C -2.9143 -0.8408 0 0 297 | M V30 END ATOM 298 | M V30 BEGIN BOND 299 | M V30 1 1 1 2 300 | M V30 2 2 2 3 301 | M V30 3 1 3 4 302 | M V30 4 2 4 5 303 | M V30 5 1 1 5 304 | M V30 6 1 7 8 305 | M V30 7 1 8 9 306 | M V30 8 1 6 9 307 | M V30 9 1 6 5 308 | M V30 10 1 4 7 309 | M V30 END BOND 310 | M V30 END CTAB 311 | M END 312 | -------------------------------------------------------------------------------- /Notebooks/data/aromatic_neighbors_queries.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282014022D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 7 7 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 C -8.625 3.3317 0 0 9 | M V30 2 C -9.9587 2.5617 0 0 10 | M V30 3 C -9.9587 1.0216 0 0 11 | M V30 4 N -8.625 0.2516 0 0 12 | M V30 5 N -7.2913 1.0216 0 0 13 | M V30 6 C -7.2913 2.5617 0 0 14 | M V30 7 C -8.625 4.8717 0 0 15 | M V30 END ATOM 16 | M V30 BEGIN BOND 17 | M V30 1 1 1 2 18 | M V30 2 2 2 3 19 | M V30 3 1 3 4 20 | M V30 4 2 4 5 21 | M V30 5 1 5 6 22 | M V30 6 2 1 6 23 | M V30 7 1 1 7 24 | M V30 END BOND 25 | M V30 END CTAB 26 | M END 27 | $$$$ 28 | 29 | Mrv2007 05282014022D 30 | 31 | 0 0 0 0 0 999 V3000 32 | M V30 BEGIN CTAB 33 | M V30 COUNTS 8 8 0 0 0 34 | M V30 BEGIN ATOM 35 | M V30 1 C -8.625 3.3317 0 0 36 | M V30 2 C -9.9587 2.5617 0 0 37 | M V30 3 C -9.9587 1.0216 0 0 38 | M V30 4 N -8.625 0.2516 0 0 39 | M V30 5 N -7.2913 1.0216 0 0 40 | M V30 6 C -7.2913 2.5617 0 0 41 | M V30 7 C -8.625 4.8717 0 0 42 | M V30 8 C -7.2913 5.6417 0 0 43 | M V30 END ATOM 44 | M V30 BEGIN BOND 45 | M V30 1 1 1 2 46 | M V30 2 2 2 3 47 | M V30 3 1 3 4 48 | M V30 4 2 4 5 49 | M V30 5 1 5 6 50 | M V30 6 2 1 6 51 | M V30 7 1 1 7 52 | M V30 8 1 7 8 53 | M V30 END BOND 54 | M V30 END CTAB 55 | M END 56 | $$$$ 57 | 58 | Mrv2007 05282014072D 59 | 60 | 0 0 0 0 0 999 V3000 61 | M V30 BEGIN CTAB 62 | M V30 COUNTS 6 6 0 0 0 63 | M V30 BEGIN ATOM 64 | M V30 1 N -6.6667 0.9767 0 0 65 | M V30 2 C -7.9125 0.0714 0 0 66 | M V30 3 C -7.4367 -1.3931 0 0 67 | M V30 4 C -5.8967 -1.3931 0 0 68 | M V30 5 C -5.4208 0.0714 0 0 69 | M V30 6 C -3.9562 0.5473 0 0 70 | M V30 END ATOM 71 | M V30 BEGIN BOND 72 | M V30 1 1 1 2 73 | M V30 2 2 2 3 74 | M V30 3 1 3 4 75 | M V30 4 2 4 5 76 | M V30 5 1 1 5 77 | M V30 6 1 5 6 78 | M V30 END BOND 79 | M V30 END CTAB 80 | M END 81 | $$$$ 82 | 83 | Mrv2007 05282014072D 84 | 85 | 0 0 0 0 0 999 V3000 86 | M V30 BEGIN CTAB 87 | M V30 COUNTS 7 7 0 0 0 88 | M V30 BEGIN ATOM 89 | M V30 1 N -6.6667 0.9767 0 0 90 | M V30 2 C -7.9125 0.0714 0 0 91 | M V30 3 C -7.4367 -1.3931 0 0 92 | M V30 4 C -5.8967 -1.3931 0 0 93 | M V30 5 C -5.4208 0.0714 0 0 94 | M V30 6 C -3.9562 0.5473 0 0 95 | M V30 7 C -3.636 2.0537 0 0 96 | M V30 END ATOM 97 | M V30 BEGIN BOND 98 | M V30 1 1 1 2 99 | M V30 2 2 2 3 100 | M V30 3 1 3 4 101 | M V30 4 2 4 5 102 | M V30 5 1 1 5 103 | M V30 6 1 5 6 104 | M V30 7 1 6 7 105 | M V30 END BOND 106 | M V30 END CTAB 107 | M END 108 | $$$$ -------------------------------------------------------------------------------- /Notebooks/data/drugcentral_filtered.tsv: -------------------------------------------------------------------------------- 1 | SMILES InChI InChIKey ID INN CAS_RN 2 | CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 LEBVLXFERQHONN-INIZCTEOSA-N 4 levobupivacaine 27262-47-1 3 | COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1 ZBBHBTPTTSWHBA-DEOSSOPVSA-N 5 (S)-nicardipine 76093-36-2 4 | CCOC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m0/s1 PVHUJELLJLJGLN-INIZCTEOSA-N 6 (S)-nitrendipine 80873-62-7 5 | C[C@@H](CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O)=C1 InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1 JRWZLRBJNMZMFE-ZDUSSCGKSA-N 13 levdobutamine 61661-06-1 6 | NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1 InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 TVZGACDUOSZQKY-LBPRGKRZSA-N 21 aminopterin 54-62-6 7 | NCC1=CC=C(C=C1)C(O)=O InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) QCTBMLYLENLHLA-UHFFFAOYSA-N 22 aminomethylbenzoic acid 56-91-7 8 | OC(=O)CCCC1=CC=CC=C1 InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N 24 phenylbutanoic acid 1821-12-1 9 | NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 NMUSYJAQQFHJEW-KVTDHHQDSA-N 25 azacitidine 320-67-2 10 | FC1=CNC(=O)NC1=O InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) GHASVSINZRGABV-UHFFFAOYSA-N 26 fluorouracil 51-21-8 11 | CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1N=CC(=O)NC1=O InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1 QQOBRRFOVWGIMD-OJAKKHQRSA-N 27 azaribine 2169-64-4 12 | COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 QXKHYNVANLEOEG-UHFFFAOYSA-N 30 methoxsalen 298-81-7 13 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1 MDJRZSNPHZEMJH-MTMZYOSNSA-N 33 artisone acetate 566-78-9 14 | NC1=NC(NC2CC2)=C2N=CN([C@@H]3C[C@H](CO)C=C3)C2=N1 InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 MCGSCOLBFJQGHM-SCZZXKLOSA-N 34 abacavir 136470-78-5 15 | NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 RTRQQBHATOEIAF-UUOKFMHZSA-N 37 acadesine 2627-69-2 16 | CC(=O)NCCCS(O)(=O)=O InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) AFCGFAGUEYAMAO-UHFFFAOYSA-N 38 acamprosate 77337-76-9 17 | CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1 InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N 40 acebutolol 37517-30-9 18 | CCC(Br)(CC)C(=O)NC(=O)NC(C)=O InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) SAZUGELZHZOXHB-UHFFFAOYSA-N 42 acecarbromal 77-66-7 19 | OC(=O)COC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) MNIPYSSQXLZQLJ-UHFFFAOYSA-N 43 aceclofenac 89796-99-6 20 | NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCC(O)=O)C=C1 InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18) FKKUMFTYSTZUJG-UHFFFAOYSA-N 44 acediasulfone 80-03-5 21 | CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]2OC1=O InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m0/s1 ZOZKYEHVNDEUCO-DKXJUACHSA-N 45 aceglatone 642-83-1 22 | CC(=O)N[C@@H](CCC(N)=O)C(O)=O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 KSMRODHGGIIXDV-YFKPBYRVSA-N 46 aceglutamide 2490-97-3 23 | COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) FSQKKOOTNAMONP-UHFFFAOYSA-N 47 acemetacin 53164-05-9 24 | CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=C(OC1=O)C=CC=C2 InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 VABCILAOYCMVPS-UHFFFAOYSA-N 48 acenocoumarol 152-72-7 25 | CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) HCYFGRCYSCXKNQ-UHFFFAOYSA-N 49 acefylline 652-37-9 26 | CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3 XLOQNFNTQIRSOX-UHFFFAOYSA-N 50 aceprometazine 13461-01-3 27 | CCN(CC)C(=O)COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3 AXNKGLDCLYLVLQ-UHFFFAOYSA-N 51 acetamidoeugenol 305-13-5 28 | CC(=O)NC1=CC=C(O)C=C1 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N 52 paracetamol 103-90-2 29 | CC(=O)NC1=CC=C(OC(=O)C2=C(O)C=CC=C2)C=C1 InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17) TWIIVLKQFJBFPW-UHFFFAOYSA-N 53 acetaminosalol 118-57-0 30 | CC(=O)NC1=CC=CC=C1 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) FZERHIULMFGESH-UHFFFAOYSA-N 54 acetanilide 103-84-4 31 | CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15) ODFJOVXVLFUVNQ-UHFFFAOYSA-N 55 acetarsol 97-44-9 32 | CC(=O)NC1=NN=C(S1)S(N)(=O)=O InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) BZKPWHYZMXOIDC-UHFFFAOYSA-N 56 acetazolamide 59-66-5 33 | CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19) VGZSUPCWNCWDAN-UHFFFAOYSA-N 57 acetohexamide 968-81-0 34 | CC(=O)NO InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG-UHFFFAOYSA-N 58 acetohydroxamic acid 546-88-3 35 | CC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(CCO)CC3)C2=C1 InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 WNTYBHLDCKXEOT-UHFFFAOYSA-N 59 acetophenazine 2751-68-0 36 | CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1 InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) ODUOJXZPIYUATO-UHFFFAOYSA-N 60 racecadotril 81110-73-8 37 | CC(=O)NS(=O)(=O)C1=C(C=CC(N)=C1)S(=O)(=O)C1=CC=C(N)C=C1 InChI=1S/C14H15N3O5S2/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12/h2-8H,15-16H2,1H3,(H,17,18) RAMPGXSXWLFXFU-UHFFFAOYSA-N 61 sulfadiasulfone 80-80-8 38 | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 FTQDJVZNPJRVPG-XWEVEMRCSA-N 62 acetoxolone 6277-14-1 39 | CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) GNOGSFBXBWBTIG-UHFFFAOYSA-N 63 acetrizoic acid 85-36-9 40 | CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N 64 acetylcarnitine 3040-38-8 41 | CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N 65 acetylcholine 51-84-3 42 | CC(=O)N[C@@H](CS)C(O)=O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N 66 acetylcysteine 616-91-1 43 | COC1=CC=C2C[C@@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@H]5OC1=C2[C@]45CCN3C InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1 LGGDXXJAGWBUSL-BKRJIHRRSA-N 69 acetyldihydrocodeine 3861-72-1 44 | NC1=NN=C(\C=C\C2=CC=C(O2)[N+]([O-])=O)C=N1 InChI=1S/C9H7N5O3/c10-9-11-5-6(12-13-9)1-2-7-3-4-8(17-7)14(15)16/h1-5H,(H2,10,11,13)/b2-1+ RWOLIGKRDWLZSV-OWOJBTEDSA-N 70 furalazine 1789-26-0 45 | CC(C)CC(NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) WXNXCEHXYPACJF-UHFFFAOYSA-N 71 acetylleucine 99-15-0 46 | CCC(C(=O)NC(=O)NC(C)=O)C1=CC=CC=C1 InChI=1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18) GBPZSCQLDXUGNO-UHFFFAOYSA-N 72 acetylpheneturide 13402-08-9 47 | CN(C)CCCN1C2=CC=CC=C2SC2=CC=C(C=C12)C(C)=O InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 NOSIYYJFMPDDSA-UHFFFAOYSA-N 73 acepromazine 61-00-7 48 | CC(=O)OC1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N 74 acetylsalicylic acid 50-78-2 49 | CC1=CN=C(C=[N+]1[O-])C(O)=O InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10) DJQOOSBJCLSSEY-UHFFFAOYSA-N 76 acipimox 51037-30-0 50 | OC(=O)C(=O)NC1=CC=CC(=C1)C1=NN=NN1 InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14) VWQZJJZGISNFOE-UHFFFAOYSA-N 77 acitazanolast 114607-46-4 51 | COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1 InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ IHUNBGSDBOWDMA-AQFIFDHZSA-N 78 acitretin 55079-83-9 52 | CC(OC(C)=O)C(=O)OCC[N+](C)(C)C InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 SRZGFCNCQUMTCP-UHFFFAOYSA-N 81 aclatonium 55077-25-3 53 | CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC(\C=C\C(O)=O)=N1 InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ PWACSDKDOHSSQD-IUTFFREVSA-N 82 acrivastine 87848-99-5 54 | CCN1C=C(C(O)=O)C(=O)C2=CC=C(C=C12)C1=CC=NC=C1 InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) XBPZXDSZHPDXQU-UHFFFAOYSA-N 83 rosoxacin 40034-42-2 55 | CC(=O)NC1=CC=C(CC(O)=O)C=C1 InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) MROJXXOCABQVEF-UHFFFAOYSA-N 84 actarit 18699-02-0 56 | NC1=NC2=C(N=CN2COCCO)C(=O)N1 InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) MKUXAQIIEYXACX-UHFFFAOYSA-N 85 aciclovir 59277-89-3 57 | CN(CC1=C(NC(C)=O)C(Br)=CC(Br)=C1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25) HJJAXSOTUNRQSF-UHFFFAOYSA-N 86 adamexine 54785-02-3 58 | COC1=CC=C(C=C1C12CC3CC(CC(C3)C1)C2)C1=CC=C2C=C(C=CC2=C1)C(O)=O InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30) LZCDAPDGXCYOEH-UHFFFAOYSA-N 87 adapalene 106685-40-9 59 | CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) WOZSCQDILHKSGG-UHFFFAOYSA-N 88 adefovir dipivoxil 142340-99-6 60 | NC1=NC=NC2=C1NC=N2 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N 89 adenine 73-24-5 61 | NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N 90 adenosine 58-61-7 62 | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N 91 adenosine triphosphate 56-65-5 63 | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 92 adenosine phosphate 61-19-8 64 | CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12 InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3 GJSLOMWRLALDCT-UHFFFAOYSA-N 93 adinazolam 37115-32-5 65 | CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 JGOAIQNSOGZNBX-UHFFFAOYSA-N 94 adiphenine 64-95-9 66 | ONC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17) CGNMLOKEMNBUAI-UHFFFAOYSA-N 95 adrafinil 63547-13-7 67 | CNCC(=O)C1=CC(O)=C(O)C=C1 InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3 PZMVOUYYNKPMSI-UHFFFAOYSA-N 96 adrenalone 99-45-6 68 | CC1=CC=CC=C1N1C(CF)=NC2=C(C=C(N)C=C2)C1=O InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 VDOSWXIDETXFET-UHFFFAOYSA-N 98 afloqualone 56287-74-2 69 | COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1 InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) YJYPHIXNFHFHND-UHFFFAOYSA-N 99 agomelatine 138112-76-2 70 | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H]([C@H]2[C@H]4O)N3[C@@H]1O InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 CJDRUOGAGYHKKD-RQBLFBSQSA-N 100 ajmaline 4360-12-7 71 | C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1 FHHHOYXPRDYHEZ-COXVUDFISA-N 101 alacepril 74258-86-9 72 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2CN(C[C@@H]12)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1 UUZPPAMZDFLUHD-VUJLHGSVSA-N 102 alatrofloxacin 146961-76-4 73 | CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2 InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) HXHWSAZORRCQMX-UHFFFAOYSA-N 103 albendazole 54965-21-8 74 | CCCS(=O)C1=CC=C2N=C(NC(=O)OC)NC2=C1 InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) VXTGHWHFYNYFFV-UHFFFAOYSA-N 104 albendazole sulfoxide 54029-12-8 75 | CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N 105 salbutamol 18559-94-9 76 | CC(C)CC1NC(=S)N(CC=C)C1=O InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14) RATGSRSDPNECNO-UHFFFAOYSA-N 106 albutoin 830-89-7 77 | OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1 InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14) ARHWPKZXBHOEEE-UHFFFAOYSA-N 107 alclofenac 22131-79-9 78 | C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 PQSUYGKTWSAVDQ-ZVIOFETBSA-N 111 aldosterone 52-39-1 79 | NCCCC(O)(P(O)(O)=O)P(O)(O)=O InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) OGSPWJRAVKPPFI-UHFFFAOYSA-N 112 alendronic acid 66376-36-1 80 | CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36) LFVVNPBBFUSSHL-UHFFFAOYSA-N 113 alexidine 22573-93-9 81 | CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 IDBPHNDTYPBSNI-UHFFFAOYSA-N 114 alfentanil 71195-58-9 82 | COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) WNMJYKCGWZFFKR-UHFFFAOYSA-N 115 alfuzosin 81403-80-7 83 | COC1=CC(CC=C)=CC(C(=O)NCCO)=C1O InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) UMJHTFHIQDEGKB-UHFFFAOYSA-N 117 alibendol 26750-81-2 84 | COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1 InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 UXOWGYHJODZGMF-QORCZRPOSA-N 119 aliskiren 173334-57-1 85 | COC1=CC2=C(C=C1C(=O)NCC1CCCN1CC=C)N=NN2 InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) KSEYRUGYKHXGFW-UHFFFAOYSA-N 120 alizapride 59338-93-1 86 | NC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C21H19NO3S/c22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-14,21H,15,22H2 VWEMSUCCUQSLME-UHFFFAOYSA-N 121 alkofanone 7527-94-8 87 | C=CCC1(CC=C)C(=O)NC(=O)NC1=O InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15) FDQGNLOWMMVRQL-UHFFFAOYSA-N 122 allobarbital 52-43-7 88 | CCN(CC)CCNC(=O)C1=C(OCC=C)C=C(Cl)C=C1 InChI=1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20) UHWFVIPXDFZTFA-UHFFFAOYSA-N 123 alloclamide 5486-77-1 89 | OC1=NC=NC2=C1C=NN2 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) OFCNXPDARWKPPY-UHFFFAOYSA-N 124 allopurinol 315-30-0 90 | C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 ATXHVCQZZJYMCF-XUDSTZEESA-N 125 allylestrenol 432-60-0 91 | CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1 InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) FPHLBGOJWPEVME-UHFFFAOYSA-N 126 alminoprofen 39718-89-3 92 | FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1 InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) OBDOVFRMEYHSQB-UHFFFAOYSA-N 127 almitrine 27469-53-0 93 | CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2 InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 WKEMJKQOLOHJLZ-UHFFFAOYSA-N 128 almotriptan 154323-57-6 94 | CN1C2=C(C3=C1C=CC=C3)C(=O)N(CC1=C(C)N=CN1)CC2 InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) JSWZEAMFRNKZNL-UHFFFAOYSA-N 129 alosetron 122852-42-0 95 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 OFHCOWSQAMBJIW-AVJTYSNKSA-N 130 alfacalcidol 41294-56-8 96 | CCC(=O)O[C@@]1(CCN(C)C[C@@H]1C)C1=CC=CC=C1 InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1 UVAZQQHAVMNMHE-XJKSGUPXSA-N 132 alphaprodine 77-20-3 97 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 DUHUCHOQIDJXAT-OLVMNOGESA-N 133 alfaxalone 23930-19-0 98 | CCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1 InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3 JRTIDHTUMYMPRU-UHFFFAOYSA-N 134 alpidem 82626-01-5 99 | CNS(=O)(=O)C1=CC(C(=O)NCC2CCCN2CC=C)=C(OC)C=C1N InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22) QRQMZZNDJGHPHZ-UHFFFAOYSA-N 135 alpiropride 81982-32-3 100 | CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12 InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 VREFGVBLTWBCJP-UHFFFAOYSA-N 136 alprazolam 28981-97-7 101 | CC(C)NCC(O)COC1=C(CC=C)C=CC=C1 InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N 137 alprenolol 13655-52-2 102 | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 GMVPRGQOIOIIMI-DWKJAMRDSA-N 138 alprostadil 745-65-3 103 | NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17) VGLGVJVUHYTIIU-UHFFFAOYSA-N 140 altizide 5588-16-9 104 | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 UUVWYPNAQBNQJQ-UHFFFAOYSA-N 141 altretamine 645-05-6 105 | CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 ZPFXAOWNKLFJDN-UHFFFAOYSA-N 142 alverine 150-59-4 106 | C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1 InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 UPNUIXSCZBYVBB-JVFUWBCBSA-N 143 alvimopan 156053-89-3 107 | NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 144 amantadine 768-94-5 108 | NC(=N)NN=C1C=CC(C=C1)=NNC(N)=S InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)/b12-5-,13-6+ MLMFUKWWZIZRHX-UWRPRBHNSA-N 145 ambazone 539-21-9 109 | CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C=CC=C1 InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 OMHBPUNFVFNHJK-UHFFFAOYSA-P 146 ambenonium 7648-98-8 110 | NC1=C(CN[C@H]2CC[C@H](O)CC2)C=C(Br)C=C1Br InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- JBDGDEWWOUBZPM-XYPYZODXSA-N 147 ambroxol 18683-91-5 111 | CCCCN(CCCC)C(C(N)=O)C1=CC=C(OC)C=C1 InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20) WUSAVCGXMSWMQM-UHFFFAOYSA-N 148 ambucetamide 519-88-0 112 | CC[N+](C)(C)CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1 KFZMXOLSYABOSE-UHFFFAOYSA-O 149 ambutonium 14007-49-9 113 | CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 ILKJAFIWWBXGDU-MOGDOJJUSA-N 150 amcinonide 51022-69-6 114 | COC1=CC(N)=CN=[N+]1C1=CC=CC=C1 InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 VXROHTDSRBRJLN-UHFFFAOYSA-O 153 amezinium metilsulfate 30578-37-1 115 | CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1 InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3 ZHOWHMXTJFZXRB-UHFFFAOYSA-N 155 amidefrine 37571-84-9 116 | NCCCNCCSP(O)(O)=O InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) JKOQGQFVAUAYPM-UHFFFAOYSA-N 156 amifostine 20537-88-6 117 | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 LKCWBDHBTVXHDL-RMDFUYIESA-N 157 amikacin 37517-28-5 118 | NC(=N)NC(=O)C1=C(N)N=C(N)C(Cl)=N1 InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) XSDQTOBWRPYKKA-UHFFFAOYSA-N 158 amiloride 2609-46-3 119 | CC1=C(O)C2=CC=CC=C2C(O)=C1OC(=O)C1=CC=C(N)C=C1 InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3 YLMPBJUYFTWHKJ-UHFFFAOYSA-N 159 aminaphthone 14748-94-8 120 | NC1=C2C=CC=CC2=NC2=CC=CC=C12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 160 aminoacridine 90-45-9 121 | OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12 InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25) ONNOFKFOZAJDHT-UHFFFAOYSA-N 161 amineptine 57574-09-1 122 | CC(=O)NC1=NC=C(S1)[N+]([O-])=O InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9) UJRRDDHEMZLWFI-UHFFFAOYSA-N 162 aminitrozole 140-40-9 123 | NCCCCCC(O)=O InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) SLXKOJJOQWFEFD-UHFFFAOYSA-N 163 aminocaproic acid 60-32-2 124 | CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) ROBVIMPUHSLWNV-UHFFFAOYSA-N 164 aminoglutethimide 125-84-8 125 | NC1=CC=C(C=C1)C(=O)NCC(O)=O InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) HSMNQINEKMPTIC-UHFFFAOYSA-N 165 aminohippuric acid 61-78-9 126 | NCC(=O)CCC(O)=O InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N 166 aminolevulinic acid 106-60-5 127 | CCCCCCOC(=O)CCC(=O)CN InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 RYQOILLJDKPETL-UHFFFAOYSA-N 167 5-aminolevulinic acid hexyl ester 140898-97-1 128 | COC(=O)CCC(=O)CN InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 YUUAYBAIHCDHHD-UHFFFAOYSA-N 168 methyl aminolevulinate 33320-16-0 129 | CCN1C(=O)C=C(N)N(CC=C)C1=O InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3 NGXUUAFYUCOICP-UHFFFAOYSA-N 169 aminometradine 642-44-4 130 | CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22) NARHAGIVSFTMIG-UHFFFAOYSA-N 170 dimevamide 60-46-8 131 | CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 RMMXTBMQSGEXHJ-UHFFFAOYSA-N 171 aminophenazone 58-15-1 132 | CC1=CC=NC(N)=C1 InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8) ORLGLBZRQYOWNA-UHFFFAOYSA-N 172 aminopicoline 695-34-1 133 | CN(C)CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 YZQNFFLGIYEXMM-UHFFFAOYSA-N 173 aminopromazine 58-37-7 134 | CC1=NC2=CC=C(NC(=O)NC3=CC=C4N=C(C)C=C(N)C4=C3)C=C2C(N)=C1 InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28) HOUSDILKOJMENG-UHFFFAOYSA-N 174 aminoquinuride 3811-56-1 135 | NC1=NCC(O1)C1=CC=CC=C1 InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11) SYAKTDIEAPMBAL-UHFFFAOYSA-N 175 aminorex 2207-50-3 136 | NC1=NC(N)=C(S1)C1=CC=CC=C1 InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12) UPOYFZYFGWBUKL-UHFFFAOYSA-N 177 amiphenazole 490-55-1 137 | CCN1CCCC1CNC(=O)C1=C(OC)C=C(N)C(=C1)S(=O)(=O)CC InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) NTJOBXMMWNYJFB-UHFFFAOYSA-N 179 amisulpride 71675-85-9 138 | CN(C)CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N 180 amitriptyline 50-48-6 139 | C[N+](C)([O-])CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 ZPMKQFOGINQDAM-UHFFFAOYSA-N 181 amitriptylinoxide 4317-14-0 140 | CC(C)C1=CC=C2OC3=C(C=C(C(O)=O)C(N)=N3)C(=O)C2=C1 InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) SGRYPYWGNKJSDL-UHFFFAOYSA-N 182 amlexanox 68302-57-8 141 | CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 HTIQEAQVCYTUBX-UHFFFAOYSA-N 183 amlodipine 88150-42-9 142 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) VIROVYVQCGLCII-UHFFFAOYSA-N 184 amobarbital 57-43-2 143 | CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1 InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26) UFLRJROFPAGRPN-UHFFFAOYSA-N 185 amocarzine 36590-19-9 144 | CCN(CC)CC1=C(O)C=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=C1 InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) OVCDSSHSILBFBN-UHFFFAOYSA-N 186 amodiaquine 86-42-0 145 | CCN(CC)CCC1(C(=O)OC2=C1C=CC=C2)C1=CC=CC=C1 InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3 HPITVGRITATAFY-UHFFFAOYSA-N 187 amolanone 76-65-3 146 | CCC(C)(C)C1=CC=C(CC(C)CN2C[C@H](C)O[C@H](C)C2)C=C1 InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ MQHLMHIZUIDKOO-AYHJJNSGSA-N 188 amorolfine 78613-35-1 147 | [O-][N+](=O)C1=CC=C(NC2=CC=C(C=C2)N=C=S)C=C1 InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H DKVNAGXPRSYHLB-UHFFFAOYSA-N 189 amoscanate 26328-53-0 148 | COC1=C(OCCNCC(O)C2=CC=C(C)C(=C2)S(N)(=O)=O)C=CC=C1 InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23) LVEXHFZHOIWIIP-UHFFFAOYSA-N 190 amosulalol 85320-68-9 149 | ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1 InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 QWGDMFLQWFTERH-UHFFFAOYSA-N 191 amoxapine 14028-44-5 150 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 LSQZJLSUYDQPKJ-NJBDSQKTSA-N 192 amoxicillin 26787-78-0 151 | CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29) NNAIYOXJNVGUOM-UHFFFAOYSA-N 193 amperozide 75558-90-6 152 | NC1=CC=CC(=C1)N1C=CC=CC1=O InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2 ZVSGUZQJNXHNIL-UHFFFAOYSA-N 194 amphenidone 134-37-2 153 | CC(N)CC1=CC=CC=C1 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N 195 amfetamine 300-62-9 154 | CC(CC1=CC=CC=C1)NC(C#N)C1=CC=CC=C1 InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3 NFHVTCJKAHYEQN-UHFFFAOYSA-N 196 amfetaminil 17590-01-1 155 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N 198 ampicillin 69-53-4 156 | CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(=O)NC1=CC=CC=N1 InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) LSNWBKACGXCGAJ-UHFFFAOYSA-N 199 ampiroxicam 99464-64-9 157 | CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 YMARZQAQMVYCKC-OEMFJLHTSA-N 200 amprenavir 161814-49-9 158 | NC1=CC(=CNC1=O)C1=CC=NC=C1 InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) RNLQIBCLLYYYFJ-UHFFFAOYSA-N 201 amrinone 60719-84-8 159 | CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1 VJZITPJGSQKZMX-XDPRQOKASA-N 202 amrubicin 110267-81-7 160 | COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1 InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) XCPGHVQEEXUHNC-UHFFFAOYSA-N 203 amsacrine 51264-14-3 161 | COC1=C(OC(=O)CNC(=O)CC2=CC=C(N2C)C(=O)C2=CC=C(C)C=C2)C=CC=C1 InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27) CWJNMKKMGIAGDK-UHFFFAOYSA-N 204 amtolmetin guacil 87344-06-7 162 | CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1 InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3 FDMBBCOBEAVDAO-UHFFFAOYSA-N 206 amylocaine 644-26-8 163 | C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21-,22-,23-,24-/m0/s1 KDLNOQQQEBKBQM-DICPTYMLSA-N 208 anagestone acetate 3137-73-3 164 | ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) OTBXOEAOVRKTNQ-UHFFFAOYSA-N 209 anagrelide 68475-42-3 165 | CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 YBBLVLTVTVSKRW-UHFFFAOYSA-N 210 anastrozole 120511-73-1 166 | OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 BBDAGFIXKZCXAH-CCXZUQQUSA-N 212 ancitabine 31698-14-3 167 | C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=NOC=C5C[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 NSYTUNFHWYMMHU-IYRCEVNGSA-N 213 androisoxazole 360-66-7 168 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 QADHLRWLCPCEKT-LOVVWNRFSA-N 214 androstenediol 521-17-5 169 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 AEMFNILZOJDQLW-QAGGRKNESA-N 215 androstenedione 63-05-8 170 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1 YUWPMEXLKGOSBF-GACAOOTBSA-N 217 anecortave 7753-60-8 171 | COC1=CC=C(C=C1)C1=CC(=S)SS1 InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3 KYLIZBIRMBGUOP-UHFFFAOYSA-N 218 anethole trithione 532-11-6 172 | CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 LKYQLAWMNBFNJT-UHFFFAOYSA-N 220 anileridine 144-14-9 173 | COC1=CC=C(C=C1)C(=O)N1CCCC1=O InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 ZXNRTKGTQJPIJK-UHFFFAOYSA-N 221 aniracetam 72432-10-1 174 | COC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3 XRCFXMGQEVUZFC-UHFFFAOYSA-N 222 anisindione 117-37-3 175 | CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+ XGGHHHBGPSNXFE-ZSHCYNCHSA-N 223 octatropine methylbromide 80-50-2 176 | C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) REYFJDPCWQRWAA-UHFFFAOYSA-N 224 antazoline 91-75-8 177 | CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3 CHOBRHHOYQKCOU-UHFFFAOYSA-N 225 phenbenzamine 961-71-7 178 | OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2 InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 NUZWLKWWNNJHPT-UHFFFAOYSA-N 226 dithranol 1143-38-0 179 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=C(O)C4=NC=CC=C4N=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1 XMQVYNAURODYCQ-SLFBBCNNSA-N 227 apalcillin 63469-19-2 180 | CN1CCC2=C3[C@H]1CC1=CC=C(O)C(O)=C1C3=CC=C2 InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 VMWNQDUVQKEIOC-CYBMUJFWSA-N 228 apomorphine 58-00-4 181 | NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) IEJXVRYNEISIKR-UHFFFAOYSA-N 229 apraclonidine 66711-21-5 182 | C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 ATALOFNDEOCMKK-OITMNORJSA-N 230 aprepitant 170729-80-3 183 | CCN(CC)CCCN(C1CC2=C(C1)C=CC=C2)C1=CC=CC=C1 InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3 NZLBHDRPUJLHCE-UHFFFAOYSA-N 231 aprindine 37640-71-4 184 | CC(C)C1(CC=C)C(=O)NC(=O)NC1=O InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) UORJNBVJVRLXMQ-UHFFFAOYSA-N 232 aprobarbital 77-02-1 185 | COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)=O InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3 NCUCGYYHUFIYNU-UHFFFAOYSA-N 234 aranidipine 86780-90-7 186 | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 MKKYBZZTJQGVCD-XTCKQBCOSA-N 235 arbekacin 51025-85-5 187 | O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1 IIRWWTKISYTTBL-SFHVURJKSA-N 237 arbutamine 128470-16-6 188 | C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2 InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 KXNPVXPOPUZYGB-IOVMHBDKSA-N 239 argatroban 74863-84-6 189 | ClC1=CC=CC(N2CCN(CCCCOC3=CC=C4CCC(=O)NC4=C3)CC2)=C1Cl InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CEUORZQYGODEFX-UHFFFAOYSA-N 242 aripiprazole 129722-12-9 190 | CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) BHIAIPWSVYSKJS-UHFFFAOYSA-N 243 arotinolol 68377-92-4 191 | O=[As]O[As]=O InChI=1S/As2O3/c3-1-5-2-4 IKWTVSLWAPBBKU-UHFFFAOYSA-N 244 arsenic trioxide 1327-53-3 192 | CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 SXYIRMFQILZOAM-HVNFFKDJSA-N 245 artemether 71963-77-4 193 | CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1 NLYNIRQVMRLPIQ-XQLAAWPRSA-N 246 artemotil 75887-54-6 194 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1 FIHJKUPKCHIPAT-AHIGJZGOSA-N 247 artesunate 88495-63-0 195 | CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 BHELIUBJHYAEDK-OAIUPTLZSA-N 248 aspoxicillin 63358-49-6 196 | COC1=CC=C(CCN2CCC(CC2)NC2=NC3=C(C=CC=C3)N2CC2=CC=C(F)C=C2)C=C1 InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) GXDALQBWZGODGZ-UHFFFAOYSA-N 249 astemizole 68844-77-9 197 | CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CN InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 BIDUPMYXGFNAEJ-APGVDKLISA-N 250 astromicin 55779-06-1 198 | CNC(=O)C1=CC=CC2=C(NC3=C(OC)C=C(NS(C)(=O)=O)C=C3)C3=CC=CC(C)=C3N=C12 InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27) TWHSQQYCDVSBRK-UHFFFAOYSA-N 252 asulacrine 80841-47-0 199 | CN1CCCC(C1)=C(C1=CC=CS1)C1=CC=CS1 InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 JWIXXNLOKOAAQT-UHFFFAOYSA-N 253 tipepidine 5169-78-8 200 | CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N 255 atenolol 29122-68-7 201 | CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 VHGCDTVCOLNTBX-QGZVFWFLSA-N 256 atomoxetine 83015-26-3 202 | -------------------------------------------------------------------------------- /Notebooks/data/five_ring_mols.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282011082D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 5 5 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 C -4.9583 2.185 0 0 9 | M V30 2 C -6.2042 1.2798 0 0 10 | M V30 3 C -5.7283 -0.1848 0 0 11 | M V30 4 C -4.1883 -0.1848 0 0 12 | M V30 5 C -3.7125 1.2798 0 0 13 | M V30 END ATOM 14 | M V30 BEGIN BOND 15 | M V30 1 1 1 2 16 | M V30 2 1 3 4 17 | M V30 3 1 1 5 18 | M V30 4 2 2 3 19 | M V30 5 2 4 5 20 | M V30 END BOND 21 | M V30 END CTAB 22 | M END 23 | $$$$ 24 | 25 | Mrv2007 05282011092D 26 | 27 | 0 0 0 0 0 999 V3000 28 | M V30 BEGIN CTAB 29 | M V30 COUNTS 5 5 0 0 0 30 | M V30 BEGIN ATOM 31 | M V30 1 N -4.9583 2.185 0 0 32 | M V30 2 C -6.2042 1.2798 0 0 33 | M V30 3 C -5.7283 -0.1848 0 0 34 | M V30 4 C -4.1883 -0.1848 0 0 35 | M V30 5 C -3.7125 1.2798 0 0 36 | M V30 END ATOM 37 | M V30 BEGIN BOND 38 | M V30 1 1 1 2 39 | M V30 2 1 3 4 40 | M V30 3 1 1 5 41 | M V30 4 2 2 3 42 | M V30 5 2 4 5 43 | M V30 END BOND 44 | M V30 END CTAB 45 | M END 46 | $$$$ 47 | 48 | Mrv2007 05282011092D 49 | 50 | 0 0 0 0 0 999 V3000 51 | M V30 BEGIN CTAB 52 | M V30 COUNTS 5 5 0 0 0 53 | M V30 BEGIN ATOM 54 | M V30 1 S -4.9583 2.185 0 0 55 | M V30 2 C -6.2042 1.2798 0 0 56 | M V30 3 C -5.7283 -0.1848 0 0 57 | M V30 4 C -4.1883 -0.1848 0 0 58 | M V30 5 C -3.7125 1.2798 0 0 59 | M V30 END ATOM 60 | M V30 BEGIN BOND 61 | M V30 1 1 1 2 62 | M V30 2 1 3 4 63 | M V30 3 1 1 5 64 | M V30 4 2 2 3 65 | M V30 5 2 4 5 66 | M V30 END BOND 67 | M V30 END CTAB 68 | M END 69 | $$$$ 70 | 71 | Mrv2007 05282011092D 72 | 73 | 0 0 0 0 0 999 V3000 74 | M V30 BEGIN CTAB 75 | M V30 COUNTS 5 5 0 0 0 76 | M V30 BEGIN ATOM 77 | M V30 1 O -4.9583 2.185 0 0 78 | M V30 2 C -6.2042 1.2798 0 0 79 | M V30 3 C -5.7283 -0.1848 0 0 80 | M V30 4 C -4.1883 -0.1848 0 0 81 | M V30 5 C -3.7125 1.2798 0 0 82 | M V30 END ATOM 83 | M V30 BEGIN BOND 84 | M V30 1 1 1 2 85 | M V30 2 1 3 4 86 | M V30 3 1 1 5 87 | M V30 4 2 2 3 88 | M V30 5 2 4 5 89 | M V30 END BOND 90 | M V30 END CTAB 91 | M END 92 | $$$$ 93 | 94 | Mrv2007 05282011092D 95 | 96 | 0 0 0 0 0 999 V3000 97 | M V30 BEGIN CTAB 98 | M V30 COUNTS 7 7 0 0 0 99 | M V30 BEGIN ATOM 100 | M V30 1 S -4.9583 2.185 0 0 101 | M V30 2 C -6.2042 1.2798 0 0 102 | M V30 3 C -5.7283 -0.1848 0 0 103 | M V30 4 C -4.1883 -0.1848 0 0 104 | M V30 5 C -3.7125 1.2798 0 0 105 | M V30 6 O -6.1801 3.1225 0 0 106 | M V30 7 O -4.369 3.6078 0 0 107 | M V30 END ATOM 108 | M V30 BEGIN BOND 109 | M V30 1 1 1 2 110 | M V30 2 1 3 4 111 | M V30 3 1 1 5 112 | M V30 4 2 2 3 113 | M V30 5 2 4 5 114 | M V30 6 2 1 6 115 | M V30 7 2 1 7 116 | M V30 END BOND 117 | M V30 END CTAB 118 | M END 119 | $$$$ 120 | 121 | Mrv2007 05282013382D 122 | 123 | 0 0 0 0 0 999 V3000 124 | M V30 BEGIN CTAB 125 | M V30 COUNTS 12 15 0 0 0 126 | M V30 BEGIN ATOM 127 | M V30 1 C -1.2461 0.1444 0 0 128 | M V30 2 C 0.2487 -0.4074 0 0 129 | M V30 3 C 0.245 -1.9952 0 0 130 | M V30 4 C -1.2467 -2.5717 0 0 131 | M V30 5 C -1.8721 -1.2161 0 0 132 | M V30 6 C -3.2924 -1.216 0 0 133 | M V30 7 C -2.593 -3.4851 0 0 134 | M V30 8 C -3.9301 -2.5662 0 0 135 | M V30 9 C -2.581 1.06 0 0 136 | M V30 10 C -3.9164 0.143 0 0 137 | M V30 11 C -5.4213 -1.9966 0 0 138 | M V30 12 C -5.4118 -0.4102 0 0 139 | M V30 END ATOM 140 | M V30 BEGIN BOND 141 | M V30 1 1 1 2 142 | M V30 2 2 2 3 143 | M V30 3 2 4 5 144 | M V30 4 1 1 5 145 | M V30 5 1 3 4 146 | M V30 6 2 7 8 147 | M V30 7 1 6 8 148 | M V30 8 1 4 7 149 | M V30 9 1 6 5 150 | M V30 10 1 9 10 151 | M V30 11 2 1 9 152 | M V30 12 2 10 6 153 | M V30 13 2 11 12 154 | M V30 14 1 8 11 155 | M V30 15 1 10 12 156 | M V30 END BOND 157 | M V30 END CTAB 158 | M END 159 | $$$$ -------------------------------------------------------------------------------- /Notebooks/data/five_ring_queries.sdf: -------------------------------------------------------------------------------- 1 | 2 | Mrv2007 05282011072D 3 | 4 | 0 0 0 0 0 999 V3000 5 | M V30 BEGIN CTAB 6 | M V30 COUNTS 5 5 0 0 0 7 | M V30 BEGIN ATOM 8 | M V30 1 [C,N,O] -4.9583 2.185 0 0 9 | M V30 2 C -6.2042 1.2798 0 0 10 | M V30 3 C -5.7283 -0.1848 0 0 11 | M V30 4 C -4.1883 -0.1848 0 0 12 | M V30 5 C -3.7125 1.2798 0 0 13 | M V30 END ATOM 14 | M V30 BEGIN BOND 15 | M V30 1 1 1 2 16 | M V30 2 1 3 4 17 | M V30 3 1 1 5 18 | M V30 4 2 2 3 19 | M V30 5 2 4 5 20 | M V30 END BOND 21 | M V30 END CTAB 22 | M END 23 | $$$$ 24 | 25 | Mrv2007 05282011072D 26 | 27 | 0 0 0 0 0 999 V3000 28 | M V30 BEGIN CTAB 29 | M V30 COUNTS 5 5 0 0 0 30 | M V30 BEGIN ATOM 31 | M V30 1 A -4.9583 2.185 0 0 32 | M V30 2 C -6.2042 1.2798 0 0 33 | M V30 3 C -5.7283 -0.1848 0 0 34 | M V30 4 C -4.1883 -0.1848 0 0 35 | M V30 5 C -3.7125 1.2798 0 0 36 | M V30 END ATOM 37 | M V30 BEGIN BOND 38 | M V30 1 1 1 2 39 | M V30 2 1 3 4 40 | M V30 3 1 1 5 41 | M V30 4 2 2 3 42 | M V30 5 2 4 5 43 | M V30 END BOND 44 | M V30 END CTAB 45 | M END 46 | $$$$ 47 | 48 | Mrv2007 05282011072D 49 | 50 | 0 0 0 0 0 999 V3000 51 | M V30 BEGIN CTAB 52 | M V30 COUNTS 5 5 0 0 0 53 | M V30 BEGIN ATOM 54 | M V30 1 C -4.9583 2.185 0 0 55 | M V30 2 C -6.2042 1.2798 0 0 56 | M V30 3 C -5.7283 -0.1848 0 0 57 | M V30 4 C -4.1883 -0.1848 0 0 58 | M V30 5 C -3.7125 1.2798 0 0 59 | M V30 END ATOM 60 | M V30 BEGIN BOND 61 | M V30 1 1 1 2 62 | M V30 2 1 3 4 63 | M V30 3 1 1 5 64 | M V30 4 2 2 3 65 | M V30 5 2 4 5 66 | M V30 END BOND 67 | M V30 END CTAB 68 | M END 69 | $$$$ 70 | 71 | Mrv2007 05282011082D 72 | 73 | 0 0 0 0 0 999 V3000 74 | M V30 BEGIN CTAB 75 | M V30 COUNTS 5 5 0 0 0 76 | M V30 BEGIN ATOM 77 | M V30 1 S -4.9583 2.185 0 0 78 | M V30 2 C -6.2042 1.2798 0 0 79 | M V30 3 C -5.7283 -0.1848 0 0 80 | M V30 4 C -4.1883 -0.1848 0 0 81 | M V30 5 C -3.7125 1.2798 0 0 82 | M V30 END ATOM 83 | M V30 BEGIN BOND 84 | M V30 1 1 1 2 85 | M V30 2 1 3 4 86 | M V30 3 1 1 5 87 | M V30 4 2 2 3 88 | M V30 5 2 4 5 89 | M V30 END BOND 90 | M V30 END CTAB 91 | M END 92 | $$$$ 93 | all single bonds is not affected 94 | Mrv2007 05282011082D 95 | 96 | 0 0 0 0 0 999 V3000 97 | M V30 BEGIN CTAB 98 | M V30 COUNTS 5 5 0 0 0 99 | M V30 BEGIN ATOM 100 | M V30 1 C -4.9583 2.185 0 0 101 | M V30 2 C -6.2042 1.2798 0 0 102 | M V30 3 C -5.7283 -0.1848 0 0 103 | M V30 4 C -4.1883 -0.1848 0 0 104 | M V30 5 C -3.7125 1.2798 0 0 105 | M V30 END ATOM 106 | M V30 BEGIN BOND 107 | M V30 1 1 1 2 108 | M V30 2 1 3 4 109 | M V30 3 1 1 5 110 | M V30 4 1 2 3 111 | M V30 5 1 4 5 112 | M V30 END BOND 113 | M V30 END CTAB 114 | M END 115 | $$$$ 116 | query bonds are not affected 117 | Mrv2007 05282013572D 118 | 119 | 0 0 0 0 0 999 V3000 120 | M V30 BEGIN CTAB 121 | M V30 COUNTS 5 5 0 0 0 122 | M V30 BEGIN ATOM 123 | M V30 1 S -4.4583 -1.3987 0 0 124 | M V30 2 C -5.792 -0.6287 0 0 125 | M V30 3 C -5.792 0.9113 0 0 126 | M V30 4 C -3.1247 0.9113 0 0 127 | M V30 5 C -3.1247 -0.6287 0 0 128 | M V30 END ATOM 129 | M V30 BEGIN BOND 130 | M V30 1 7 4 5 131 | M V30 2 7 2 3 132 | M V30 3 6 3 4 133 | M V30 4 6 1 5 134 | M V30 5 6 1 2 135 | M V30 END BOND 136 | M V30 END CTAB 137 | M END 138 | -------------------------------------------------------------------------------- /Presentations/Awale_SAScoreModifications.pdf: -------------------------------------------------------------------------------- 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/Presentations/Spiegel_Automated_Analog_Generation.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/Presentations/Spiegel_Automated_Analog_Generation.pdf -------------------------------------------------------------------------------- /Presentations/Sydow_TeachOpenCADD.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/Presentations/Sydow_TeachOpenCADD.pdf -------------------------------------------------------------------------------- /Presentations/Thakkar_BrowserBasedExploration.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/Presentations/Thakkar_BrowserBasedExploration.pdf -------------------------------------------------------------------------------- /Presentations/Tosco_RDKit-based_JS_Component.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/Presentations/Tosco_RDKit-based_JS_Component.pdf -------------------------------------------------------------------------------- /Presentations/Zabolotna_SynthI.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/Presentations/Zabolotna_SynthI.pdf -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # 10th RDKit UGM 2 | 3 | 14-15 October 2021 4 | 5 | Online event 6 | 7 | ## Calls for talks and posters: 8 | 9 | The application phase is now closed. 10 | 11 | ## Draft agenda 12 | 13 | The current version of the agenda, including the list of lightning talks, is available [here](https://github.com/rdkit/UGM_2021/blob/master/info/agenda.pdf). 14 | -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- 1 | name: py38_2021RDKitUGM 2 | channels: 3 | - rdkit/label/beta 4 | - defaults 5 | - conda-forge 6 | dependencies: 7 | - python=3.8 8 | - boost=1.73 9 | - rdkit 10 | - jupyter 11 | - py3dmol 12 | - ipywidgets 13 | 14 | -------------------------------------------------------------------------------- /info/agenda.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/UGM_2021/28d051528d8b2ec4703d69956558f7482f89b120/info/agenda.pdf --------------------------------------------------------------------------------