├── .gitignore ├── BBBP EDA.ipynb ├── GCN Walkthrough.ipynb ├── LICENSE ├── README.md ├── bbbp ├── BBBP.csv └── BBBP_README ├── data.py ├── explain.py ├── hyperparameters.py ├── lr_tune.py ├── models.py └── train.py /.gitignore: -------------------------------------------------------------------------------- 1 | .ipynb_checkpoints/ 2 | .idea/ 3 | __pycache__/ 4 | *.pt 5 | *.svg 6 | *.png 7 | -------------------------------------------------------------------------------- /GCN Walkthrough.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "https://towardsdatascience.com/how-to-do-deep-learning-on-graphs-with-graph-convolutional-networks-7d2250723780" 8 | ] 9 | }, 10 | { 11 | "cell_type": "code", 12 | "execution_count": 2, 13 | "metadata": {}, 14 | "outputs": [], 15 | "source": [ 16 | "import numpy as np\n", 17 | "import matplotlib.pyplot as plt" 18 | ] 19 | }, 20 | { 21 | "cell_type": "code", 22 | "execution_count": 15, 23 | "metadata": {}, 24 | "outputs": [ 25 | { 26 | "name": "stdout", 27 | "output_type": "stream", 28 | "text": [ 29 | "A\n", 30 | "[[0 1 0 0]\n", 31 | " [0 0 1 1]\n", 32 | " [0 1 0 0]\n", 33 | " [1 0 1 0]]\n" 34 | ] 35 | } 36 | ], 37 | "source": [ 38 | "A = np.array([\n", 39 | " [0, 1, 0, 0],\n", 40 | " [0, 0, 1, 1], \n", 41 | " [0, 1, 0, 0],\n", 42 | " [1, 0, 1, 0]])\n", 43 | "print('A')\n", 44 | "print(A)" 45 | ] 46 | }, 47 | { 48 | "cell_type": "code", 49 | "execution_count": 19, 50 | "metadata": {}, 51 | "outputs": [ 52 | { 53 | "name": "stdout", 54 | "output_type": "stream", 55 | "text": [ 56 | "X\n", 57 | "[[ 0 0]\n", 58 | " [ 1 -1]\n", 59 | " [ 2 -2]\n", 60 | " [ 3 -3]]\n" 61 | ] 62 | } 63 | ], 64 | "source": [ 65 | "X = np.array([\n", 66 | " [i, -i]\n", 67 | " for i in range(A.shape[0])\n", 68 | " ])\n", 69 | "print('X')\n", 70 | "print(X)" 71 | ] 72 | }, 73 | { 74 | "cell_type": "code", 75 | "execution_count": 18, 76 | "metadata": {}, 77 | "outputs": [ 78 | { 79 | "name": "stdout", 80 | "output_type": "stream", 81 | "text": [ 82 | "AX\n", 83 | "[[ 1 -1]\n", 84 | " [ 5 -5]\n", 85 | " [ 1 -1]\n", 86 | " [ 2 -2]]\n" 87 | ] 88 | } 89 | ], 90 | "source": [ 91 | "print('AX')\n", 92 | "print(A @ X)" 93 | ] 94 | }, 95 | { 96 | "cell_type": "code", 97 | "execution_count": 22, 98 | "metadata": {}, 99 | "outputs": [ 100 | { 101 | "name": "stdout", 102 | "output_type": "stream", 103 | "text": [ 104 | "A_hat\n", 105 | "[[1. 1. 0. 0.]\n", 106 | " [0. 1. 1. 1.]\n", 107 | " [0. 1. 1. 0.]\n", 108 | " [1. 0. 1. 1.]]\n" 109 | ] 110 | } 111 | ], 112 | "source": [ 113 | "A_hat = A + np.eye(A.shape[0])\n", 114 | "print('A_hat')\n", 115 | "print(A_hat)" 116 | ] 117 | }, 118 | { 119 | "cell_type": "code", 120 | "execution_count": 23, 121 | "metadata": {}, 122 | "outputs": [ 123 | { 124 | "name": "stdout", 125 | "output_type": "stream", 126 | "text": [ 127 | "A_hat @ X\n", 128 | "[[ 1. -1.]\n", 129 | " [ 6. -6.]\n", 130 | " [ 3. -3.]\n", 131 | " [ 5. -5.]]\n" 132 | ] 133 | } 134 | ], 135 | "source": [ 136 | "print('A_hat @ X')\n", 137 | "print(A_hat @ X)" 138 | ] 139 | }, 140 | { 141 | "cell_type": "code", 142 | "execution_count": 24, 143 | "metadata": {}, 144 | "outputs": [ 145 | { 146 | "name": "stdout", 147 | "output_type": "stream", 148 | "text": [ 149 | "D\n", 150 | "[[1 0 0 0]\n", 151 | " [0 2 0 0]\n", 152 | " [0 0 1 0]\n", 153 | " [0 0 0 2]]\n" 154 | ] 155 | } 156 | ], 157 | "source": [ 158 | "D = np.diag(np.sum(A, axis=1))\n", 159 | "print('D')\n", 160 | "print(D)" 161 | ] 162 | }, 163 | { 164 | "cell_type": "code", 165 | "execution_count": 19, 166 | "metadata": {}, 167 | "outputs": [ 168 | { 169 | "data": { 170 | "text/plain": [ 171 | "array([[1. , 0. , 0. , 0. ],\n", 172 | " [0. , 0.5, 0. , 0. ],\n", 173 | " [0. , 0. , 1. , 0. ],\n", 174 | " [0. , 0. , 0. , 0.5]])" 175 | ] 176 | }, 177 | "execution_count": 19, 178 | "metadata": {}, 179 | "output_type": "execute_result" 180 | } 181 | ], 182 | "source": [ 183 | "np.linalg.inv(D)" 184 | ] 185 | }, 186 | { 187 | "cell_type": "code", 188 | "execution_count": 22, 189 | "metadata": {}, 190 | "outputs": [ 191 | { 192 | "data": { 193 | "text/plain": [ 194 | "array([[1. , 1. , 0. , 0. ],\n", 195 | " [0. , 0.5, 0.5, 0.5],\n", 196 | " [0. , 1. , 1. , 0. ],\n", 197 | " [0.5, 0. , 0.5, 0.5]])" 198 | ] 199 | }, 200 | "execution_count": 22, 201 | "metadata": {}, 202 | "output_type": "execute_result" 203 | } 204 | ], 205 | "source": [ 206 | "np.linalg.inv(D) @ A_hat" 207 | ] 208 | }, 209 | { 210 | "cell_type": "code", 211 | "execution_count": 21, 212 | "metadata": {}, 213 | "outputs": [ 214 | { 215 | "data": { 216 | "text/plain": [ 217 | "array([[ 1. , -1. ],\n", 218 | " [ 2.5, -2.5],\n", 219 | " [ 1. , -1. ],\n", 220 | " [ 1. , -1. ]])" 221 | ] 222 | }, 223 | "execution_count": 21, 224 | "metadata": {}, 225 | "output_type": "execute_result" 226 | } 227 | ], 228 | "source": [ 229 | "np.linalg.inv(D) @ A @ X" 230 | ] 231 | }, 232 | { 233 | "cell_type": "code", 234 | "execution_count": 25, 235 | "metadata": {}, 236 | "outputs": [ 237 | { 238 | "data": { 239 | "text/plain": [ 240 | "array([[ 1, -1],\n", 241 | " [-1, 1]])" 242 | ] 243 | }, 244 | "execution_count": 25, 245 | "metadata": {}, 246 | "output_type": "execute_result" 247 | } 248 | ], 249 | "source": [ 250 | "W = np.array([\n", 251 | " [1, -1],\n", 252 | " [-1, 1]\n", 253 | " ])\n", 254 | "W" 255 | ] 256 | }, 257 | { 258 | "cell_type": "code", 259 | "execution_count": 25, 260 | "metadata": {}, 261 | "outputs": [ 262 | { 263 | "name": "stdout", 264 | "output_type": "stream", 265 | "text": [ 266 | "D_hat\n", 267 | "[[2. 0. 0. 0.]\n", 268 | " [0. 3. 0. 0.]\n", 269 | " [0. 0. 2. 0.]\n", 270 | " [0. 0. 0. 3.]]\n" 271 | ] 272 | } 273 | ], 274 | "source": [ 275 | "D_hat = np.diag(np.sum(A_hat, axis=1))\n", 276 | "print('D_hat')\n", 277 | "print(D_hat)" 278 | ] 279 | }, 280 | { 281 | "cell_type": "code", 282 | "execution_count": 28, 283 | "metadata": {}, 284 | "outputs": [ 285 | { 286 | "name": "stdout", 287 | "output_type": "stream", 288 | "text": [ 289 | "inv(D_hat) @ A_hat @ X\n", 290 | "[[ 0.5 -0.5 ]\n", 291 | " [ 2. -2. ]\n", 292 | " [ 1.5 -1.5 ]\n", 293 | " [ 1.66666667 -1.66666667]]\n" 294 | ] 295 | } 296 | ], 297 | "source": [ 298 | "print('inv(D_hat) @ A_hat @ X')\n", 299 | "print(np.linalg.inv(D_hat) @ A_hat @ X)" 300 | ] 301 | }, 302 | { 303 | "cell_type": "code", 304 | "execution_count": 70, 305 | "metadata": {}, 306 | "outputs": [ 307 | { 308 | "data": { 309 | "text/plain": [ 310 | "" 311 | ] 312 | }, 313 | "execution_count": 70, 314 | "metadata": {}, 315 | "output_type": "execute_result" 316 | }, 317 | { 318 | "data": { 319 | "image/png": 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\n", 320 | "text/plain": [ 321 | "
" 322 | ] 323 | }, 324 | "metadata": {}, 325 | "output_type": "display_data" 326 | } 327 | ], 328 | "source": [ 329 | "from networkx import karate_club_graph, to_numpy_array\n", 330 | "from torch.nn import ReLU\n", 331 | "\n", 332 | "zkc = karate_club_graph()\n", 333 | "order = sorted(list(zkc.nodes()))\n", 334 | "\n", 335 | "A = to_numpy_array(zkc, nodelist=order)\n", 336 | "A_hat = A + np.eye(zkc.number_of_nodes())\n", 337 | "D_hat = np.diag(np.sum(A_hat, axis=1))\n", 338 | "W_1 = np.random.normal(\n", 339 | " loc=0, scale=1, size=(zkc.number_of_nodes(), 4))\n", 340 | "W_2 = np.random.normal(\n", 341 | " loc=0, size=(W_1.shape[1], 2))\n", 342 | "\n", 343 | "def relu(x):\n", 344 | " return np.maximum(x, 0)\n", 345 | "\n", 346 | "def gcn_layer(A_hat, D_hat, X, W):\n", 347 | " return relu(np.linalg.inv(D_hat) @ A_hat @ X @ W)\n", 348 | "\n", 349 | "H_1 = gcn_layer(A_hat, D_hat, I, W_1)\n", 350 | "H_2 = gcn_layer(A_hat, D_hat, H_1, W_2)\n", 351 | "output = H_2\n", 352 | "\n", 353 | "plt.scatter(H_2[:,0], H_2[:,1])" 354 | ] 355 | }, 356 | { 357 | "cell_type": "code", 358 | "execution_count": null, 359 | "metadata": {}, 360 | "outputs": [], 361 | "source": [] 362 | }, 363 | { 364 | "cell_type": "code", 365 | "execution_count": null, 366 | "metadata": {}, 367 | "outputs": [], 368 | "source": [] 369 | } 370 | ], 371 | "metadata": { 372 | "kernelspec": { 373 | "display_name": "Python 3", 374 | "language": "python", 375 | "name": "python3" 376 | }, 377 | "language_info": { 378 | "codemirror_mode": { 379 | "name": "ipython", 380 | "version": 3 381 | }, 382 | "file_extension": ".py", 383 | "mimetype": "text/x-python", 384 | "name": "python", 385 | "nbconvert_exporter": "python", 386 | "pygments_lexer": "ipython3", 387 | "version": "3.6.9" 388 | } 389 | }, 390 | "nbformat": 4, 391 | "nbformat_minor": 2 392 | } 393 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2020 Nolan Dey 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # GCNN-Explainability 2 | Unofficial implementation of ["Explainability Methods for Graph Convolutional Neural Networks" from HRL Laboratories](http://openaccess.thecvf.com/content_CVPR_2019/papers/Pope_Explainability_Methods_for_Graph_Convolutional_Neural_Networks_CVPR_2019_paper.pdf). I also added a new method called unsigned Grad-CAM (UGrad-CAM) which shows both positive and negative contributions from nodes. Implemented using [PyTorch Geometric](https://github.com/rusty1s/pytorch_geometric) and [RDKit](https://www.rdkit.org). 3 | 4 | ![2](https://user-images.githubusercontent.com/10405248/70907972-2dcc9280-1fd8-11ea-820a-f4be4521f8be.png) 5 | 6 | To train a GCNN on the BBBP dataset and save the model weights: `python train.py`. 7 | 8 | You can download pretrained weights [here](https://drive.google.com/file/d/14fhUmNzOgz4JyvdDCtMTnfLfVnv4A9Es/view?usp=sharing). 9 | 10 | To load the weights of a trained GCNN and generate explanations: `python explain.py` 11 | -------------------------------------------------------------------------------- /bbbp/BBBP.csv: -------------------------------------------------------------------------------- 1 | num,name,p_np,smiles 2 | 1,Propanolol,1,[Cl].CC(C)NCC(O)COc1cccc2ccccc12 3 | 2,Terbutylchlorambucil,1,C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl 4 | 3,40730,1,c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O 5 | 4,24,1,C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C 6 | 5,cloxacillin,1,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O 7 | 6,cefoperazone,1,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 8 | 7,rolitetracycline,1,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O 9 | 8,ondansetron,1,Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14 10 | 9,diltiazem,1,COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O 11 | 10,Amiloride,1,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N 12 | 11,M2L-663581,0,OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 13 | 12,alovudine,1,CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O 14 | 13,18,1,C(Cl)Cl 15 | 14,24959,1,C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O 16 | 15,methadone,1,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2 17 | 16,alfentanil,1,CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O 18 | 17,BRL53080,1,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 19 | 18,hyoscyamine,1,CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3 20 | 19,glyburide,1,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3 21 | 20,lamotrigine,1,Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl 22 | 21,2-Methylpentane,1,CCCC(C)C 23 | 22,Dexamfetamine,1,C[C@H](N)Cc1ccccc1 24 | 23,SKF-93619,0,c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1 25 | 24,nadolol,1,CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 26 | 25,sufentanil,1,CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC 27 | 26,12,0,CCNC(=NC#N)NCCSCc1c(cccn1)Br 28 | 27,zolpidem,1,CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3 29 | 28,clozapine,1,CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2 30 | 29,Org12692,1,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1 31 | 30,piperacillin,1,O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O 32 | 31,Pentobarbital,1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 33 | 32,Levofloxacin,1,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O 34 | 33,compound 40,1,c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1 35 | 34,RO19-4603,1,CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C 36 | 35,fentanyl,1,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3 37 | 36,etomidate,1,CCOC(=O)c1cncn1C(C)c2ccccc2 38 | 37,11a,0,CN(C)c1cc(C2=NC(N)=NN2)ccn1 39 | 38,prochlorperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 40 | 39,2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole,1,IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1 41 | 40,compound 34,0,O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1 42 | 41,granisetron,1,CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34 43 | 42,thiamphenicol,1,C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 44 | 43,16,1,c1ccc(cc1)c1csc(n1)N=C(N)N 45 | 44,mexiletine,1,CC(N)COc1c(C)cccc1C 46 | 45,dextropropoxyphene,1,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2 47 | 46,Nor-1-chlorpromazine,1,ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3 48 | 47,compound 37,1,CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1 49 | 48,cefamandole,1,Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O 50 | 49,Y-G 15,1,n(ccc1)c(c1)CCN(C)C 51 | 50,Org13011,1,O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3 52 | 51,Quinidine,1,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 53 | 52,38480,1,c1(ccccc1)CC 54 | 53,17,1,c1ccc(cc1N)c1csc(n1)N=C(N)N 55 | 54,vinblastine,1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 56 | 55,Bacitracin,1,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O 57 | 56,Nor-2-chlorpromazine,1,ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1 58 | 57,compound 36,1,CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1 59 | 58,19,0,CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N 60 | 59,Y-G 14,1,n(ccc1)c(c1)CCNC 61 | 60,15,1,O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3 62 | 61,sertraline,1,[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+] 63 | 62,22767,1,c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC 64 | 64,vincristine,1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 65 | 65,SB-222200,1,CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1 66 | 66,SB-656104-A,1,ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1 67 | 67,compound 38,1,CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1 68 | 68,maprotiline,1,CNCCCC12CCC(c3ccccc13)c4ccccc24 69 | 69,compound 43,1,N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1 70 | 70,MIL-663581,0,OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 71 | 71,cefotaxime,1,[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3 72 | 72,carbamazepine-10,1,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N 73 | 73,Cyclohexane,1,C1CCCCC1 74 | 74,2,1,Cc1csc(n1)N=C(N)N 75 | 75,SKF89124,1,CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC 76 | 76,Org5222,1,Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1 77 | 77,compound 35,0,CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1 78 | 78,cefuroxime,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3 79 | 79,compound 45,1,N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1 80 | 80,Org4428,1,OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3 81 | 81,compound 32,1,[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O 82 | 82,Bretyliumtosilate,1,c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 83 | 83,Y-G 20,0,c1cccn2c1nc(c2)CCN 84 | 84,ornidazole,1,Cc1ncc(n1CC(O)CCl)[N+]([O-])=O 85 | 85,SKF101468,1,CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC 86 | 86,Org30526,1,Clc1cc2c(Oc3ccccc3C3CNCC32)cc1 87 | 87,36,1,CN(CCC=C1c2ccccc2CCc2ccccc12)C 88 | 88,ceftriaxone,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4 89 | 89,compound 42,1,N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1 90 | 90,Org32104,1,OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3 91 | 91,compound 31,1,[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O 92 | 92,SB204457,1,c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC 93 | 93,compound 41,1,C1CCN(CC1)Cc1cc(OCCCO)ccc1 94 | 94,clomethiazole,1,Cc1ncsc1CCCl 95 | 95,celiprolol,1,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O 96 | 96,"""1,1,1-Trifluro-2-chloroethane""",1,ClCC(F)(F)F 97 | 97,33,1,CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C 98 | 98,cefoxitin,1,CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O 99 | 99,Org34167,1,NC(CC=C)c1ccccc1c2noc3c2cccc3 100 | 100,9-OH Risperidone,1,OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O 101 | 101,acetaminophen,1,CC(=O)Nc1ccc(O)cc1 102 | 102,acetylsalicylate,0,CC(=O)Oc1ccccc1C(O)=O 103 | 103,allopurinol,0,O=C1N=CN=C2NNC=C12 104 | 104,Alprostadil,0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O 105 | 105,aminophylline,0,CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN 106 | 106,Amiodarone,0,CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 107 | 107,amoxicillin,0,O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O 108 | 108,ampicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O 109 | 109,androsan,0,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 110 | 110,oxaflumazine,1,OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1 111 | 111,oxazepam,1,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O 112 | 112,oxiperomide,1,O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3 113 | 113,oxycodone,1,COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O 114 | 114,oxymorphone,1,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35 115 | 115,pecazine,1,CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24 116 | 116,pemoline,1,NC1=NC(=O)C(O1)c2ccccc2 117 | 117,pentazocine,1,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C 118 | 118,Ethionamide,1,CCc1cc(ccn1)C(N)=S 119 | 119,Etoposide,0,COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 120 | 120,Famotidine,1,NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1 121 | 121,Fluconazole,1,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F 122 | 122,Foscarnetsodium,1,[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O 123 | 123,Gabapentin,1,NCC1(CCCCC1)CC(O)=O 124 | 124,Nafcillin,0,[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O 125 | 125,Nalidixicacid,0,CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12 126 | 126,Nelfinavir,0,Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C 127 | 127,Astemizole,0,COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1 128 | 128,atropine,0,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 129 | 129,Auxeomycin,0,[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O.[H+] 130 | 130,Betamethasone,0,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 131 | 131,carbenicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O 132 | 132,carbidopa,0,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O 133 | 133,carteolol,0,CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 134 | 134,Cefazolin,0,[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1 135 | 135,cephapirin,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O 136 | 136,chlorambucil,0,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 137 | 137,pergolide,1,CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 138 | 138,perlapine,1,CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24 139 | 139,perphenazine-HCl,1,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 140 | 140,pethidine,1,CCOC(=O)C1(CCN(C)CC1)c2ccccc2 141 | 141,phencyclidine,1,C1CCN(CC1)C2(CCCCC2)c3ccccc3 142 | 142,phenelzine sulfate,1,NNCCc1ccccc1.O[S](O)(=O)=O 143 | 143,phenobarbital,1,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 144 | 144,phenprobamate,1,NC(=O)OCCCc1ccccc1 145 | 145,physostigmine,1,CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 146 | 146,Norepinephrine,0,NCC(O)c1ccc(O)c(O)c1 147 | 147,Omeprazole,0,COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C 148 | 148,Oxacillin,0,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O 149 | 149,Pentostatin,1,OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23 150 | 150,Phenoxymethylpenicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O 151 | 151,chloramphenicol,0,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O 152 | 152,chlorothiazide,0,N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl 153 | 153,chlorpropamide,0,CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1 154 | 154,Chlortetracycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O 155 | 155,chlorthalidone,0,N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23 156 | 156,clofibrate,0,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 157 | 157,clofibric acid,0,CC(C)(Oc1ccc(Cl)cc1)C(O)=O 158 | 158,clotrimazole,0,Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4 159 | 159,corticosterone,0,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 160 | 160,Cortisone,0,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23 161 | 161,piflutixol,1,OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1 162 | 162,pimozide,1,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5 163 | 163,pinoxepin,1,OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1 164 | 164,pipamperone,1,NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3 165 | 165,prazepam,1,Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1 166 | 166,pregnanolone,1,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 167 | 167,primidone,1,CCC1(C(=O)NCNC1=O)c2ccccc2 168 | 168,procaine,1,CCN(CC)CCOC(=O)c1ccc(N)cc1 169 | 169,procyclidine,1,OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 170 | 170,promazine,1,CN(C)CCCN1c2ccccc2Sc3ccccc13 171 | 171,Pindolol,1,CC(C)NCC(O)COc1cccc2[nH]ccc12 172 | 172,Plicamycin,1,CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O 173 | 173,Pravastatin,0,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 174 | 174,Praziquantel,1,O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 175 | 175,Trimethoprim,1,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 176 | 176,Trimetrexate,0,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC 177 | 177,Trometamol,0,NC(CO)(CO)CO 178 | 178,Trovafloxacin,1,NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F 179 | 179,Urea,1,NC(N)=O 180 | 180,coumarin,0,O=C1Oc2ccccc2C=C1 181 | 181,dapsone,0,Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2 182 | 182,Dehydrocholic acid,0,C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 183 | 183,dicumarol,0,OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1 184 | 184,dicyclomine,0,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 185 | 185,Diethylstilbestrol,0,CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2 186 | 186,Digitoxin,0,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4 187 | 187,Digoxin,0,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 188 | 188,Domperidone,0,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1 189 | 189,promethazine-HCl,1,CC(CN1c2ccccc2Sc3ccccc13)N(C)C 190 | 190,propiomazine,1,CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 191 | 191,propofol,1,CC(C)c1cccc(C(C)C)c1O 192 | 192,protriptyline,1,CNCCCC1c2ccccc2C=Cc3ccccc13 193 | 193,pyridazinone,1,O=C1C=CNN=C1 194 | 194,quazepam,1,Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23 195 | 195,rescinnamine,1,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6 196 | 196,reserpine,1,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 197 | 197,secobarbital,1,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 198 | 198,spiclomazine,1,[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1 199 | 199,Atovaquone,0,OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14 200 | 200,Azelaicacid,0,OC(=O)CCCCCCCC(O)=O 201 | 201,Azithromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 202 | 202,Bacitracin,0,CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 203 | 203,Bethanechol,0,[Cl-].CC(C[N+](C)(C)C)OC(N)=O 204 | 204,Bretyliumtosilate,0,CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O 205 | 205,Bromocriptine,0,CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 206 | 206,Buprenorphine,1,c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O 207 | 207,dopamine,0,NCCc1ccc(O)c(O)c1 208 | 208,doxorubicin,0,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 209 | 209,doxycycline,0,O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14 210 | 210,Dyclonine,0,[Cl].CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 211 | 211,Econazole,0,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 212 | 212,enkephalin,0,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O 213 | 213,Ephedrine,0,CN[C@@H](C)[C@H](O)c1ccccc1 214 | 214,epinephrine,0,CNC[C@H](O)c1ccc(O)c(O)c1 215 | 215,erythromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 216 | 216,estradiol,0,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O 217 | 217,tacrine,1,Nc1c2CCCCc2nc3ccccc13 218 | 218,temazepam,1,CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13 219 | 219,tetrabenzine,1,COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC 220 | 220,thc,1,CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 221 | 221,thebaine,1,COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45 222 | 222,thiethylperazine,1,CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 223 | 223,thioridazine,1,CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 224 | 224,thiothixene,1,CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1 225 | 225,tranylcypromine,1,[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+] 226 | 226,trazodone,1,Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2 227 | 227,Busulfan,1,C[S](=O)(=O)OCCCCO[S](C)(=O)=O 228 | 228,Cefradine,0,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O 229 | 229,Chloroquine,1,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 230 | 230,Cisapride,1,O.COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC 231 | 231,Cladribine,1,Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 232 | 232,Clidiniumbromide,0,[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4 233 | 233,estrone,0,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O 234 | 234,Ethacrynic acid,0,CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl 235 | 235,ethinylestradiol,0,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C 236 | 236,fenoterol,0,CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 237 | 237,floxuridine,0,OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O 238 | 238,Flucloxacillin,0,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl 239 | 239,fluorouracil,0,FC1=CNC(=O)NC1=O 240 | 240,furosemide,0,N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl 241 | 241,ganciclovir,0,NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 242 | 242,glycopyrrolate,0,[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3 243 | 243,trifluperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F 244 | 244,triflupromazine,1,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F 245 | 245,trifluroperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 246 | 246,trihexyphenidyl,1,OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 247 | 247,trimetozine,1,COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2 248 | 248,trimipramine,1,CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 249 | 249,tybamate,1,CCCCNC(=O)OCC(C)(CCC)COC(N)=O 250 | 250,uridine,1,OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O 251 | 251,valproicacid,1,CCCC(CCC)C(O)=O 252 | 252,zimelidine,1,CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2 253 | 253,Clofazimine,0,CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5 254 | 254,Colchicine,0,COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O 255 | 255,Cromoglicicacid,0,OC(COc1ccc2OC(=CC(=O)c2c1)C(O)=O)COc3cccc4OC(=CC(=O)c34)C(O)=O 256 | 256,Cycloserine,1,NC1CONC1=O 257 | 257,Hydroxycarbamide,1,NC(=O)NO 258 | 258,Ipratropiumbromide,0,[Br-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 259 | 259,guanabenz,0,NC(N)=N\N=C\c1c(Cl)cccc1Cl 260 | 260,guanethidinesulfate,0,NC(N)=NCCN1CCCCCCC1 261 | 261,homatropine,0,CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3 262 | 262,hydralazine,0,NNc1nncc2ccccc12 263 | 263,Hydrochlorothiazide,0,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl 264 | 264,Hydrocortisone,0,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23 265 | 265,hydroflumethiazide,0,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F 266 | 266,ibuprofen,0,CC(C)Cc1ccc(cc1)C(C)C(O)=O 267 | 267,indomethacin,0,COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 268 | 268,35,0,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O 269 | 269,1-47,0,NCCc1cn2c(n1)cccc2 270 | 270,1-48,1,CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O 271 | 271,9-OH-risperidone,1,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1 272 | 272,Alprazolam,1,Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12 273 | 273,BCNU,1,ClCCNC(=O)N(CCCl)N=O 274 | 274,Itraconazole,0,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4 275 | 275,Kanamycin,0,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O 276 | 276,Ketoprofen,1,CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 277 | 277,Ketorolac,0,OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3 278 | 278,Metaraminol,0,C[C@H](N)[C@H](O)c1cccc(O)c1 279 | 279,isoniazid,0,NNC(=O)c1ccncc1 280 | 280,Isoproterenol,0,CC(C)NCC(O)c1ccc(O)c(O)c1 281 | 281,Isoquercitrin,0,OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 282 | 282,Ketoconazole,0,CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 283 | 283,labetalol,0,CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O 284 | 284,levodopa,0,N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O 285 | 285,mannitol,0,OCC(O)C(O)C(O)C(O)CO 286 | 286,Meclocycline,0,CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O 287 | 287,Meclofenamate,0,Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl 288 | 288,Mefenamic_acid,0,Cc1cccc(Nc2ccccc2C(O)=O)c1C 289 | 289,Cimetidine,0,CN=C(NCCSCc1nc[nH]c1C)NC#N 290 | 290,Clonidine,1,Clc1cccc(Cl)c1NC2=NCCN2 291 | 291,Didanosine,0,OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)N=CNc23 292 | 292,Metoprolol,1,COCCc1ccc(OCC(O)CNC(C)C)cc1 293 | 293,Metronidazole,1,Cc1ncc(n1CCO)[N+]([O-])=O 294 | 294,Mifepristone,0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C 295 | 295,Minocycline,1,C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O 296 | 296,Moclobemide,1,Clc1ccc(cc1)C(=O)NCCN2CCOCC2 297 | 297,Propanthelinebromide,0,[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 298 | 298,Pyrazinamide,1,NC(=O)c1cnccn1 299 | 299,Pyridostigminebromide,1,[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1 300 | 300,Pyrimethamine,1,CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 301 | 301,Quinine,0,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1 302 | 302,melphalan,0,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O 303 | 303,mepenzolatebromide,0,[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 304 | 304,mepiramine,0,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 305 | 305,mequitazine,0,C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35 306 | 306,mestranol,0,COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 307 | 307,methantheline,0,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 308 | 308,methotrexate,0,CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O 309 | 309,Methyclothiazide,0,CN1C(CCl)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O 310 | 310,methyldopa,0,C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O 311 | 311,Icotidine,0,[Cl-].[Cl-].[Cl-].COc1cccnc1CCCCNC2=NC=C(Cc3ccc(C)nc3)C(=O)N2.[H+].[H+].[H+] 312 | 312,L-663581,1,CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34 313 | 313,Lupitidine,0,Cc1ccc(CC2=CN=C(NCCSCc3oc(cc3)C(C)(C)N)NC2=O)cn1 314 | 314,Mianserin,1,CN1CCN2C(C1)c3ccccc3Cc4ccccc24 315 | 315,Midazolam,1,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 316 | 316,Ritonavir,0,CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4 317 | 317,Saquinavir,0,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4 318 | 318,Sevoflurane,1,FCOC(C(F)(F)F)C(F)(F)F 319 | 319,Sodiumamidotrizoate,0,[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I 320 | 320,Sotalol,1,CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1 321 | 321,Stavudine,1,CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O 322 | 322,Streptomycin,0,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N 323 | 323,Sulfadiazine,1,Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2 324 | 324,Sulfafurazole,1,Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C 325 | 325,Methylprednisolone,0,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 326 | 326,Miconazole,0,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 327 | 327,nandrolone,0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O 328 | 328,neodicoumarol,0,CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O 329 | 329,Nicotinyl alcohol,0,OCc1cccnc1 330 | 330,norethindrone,0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 331 | 331,norfenefrine,0,NCC(O)c1cccc(O)c1 332 | 332,nylidrin,0,CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 333 | 333,Oxandrolone,0,C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C 334 | 334,Oxaprozin,0,OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3 335 | 335,Mirtazapine,1,CN1CCN2C(C1)c3ccccc3Cc4cccnc24 336 | 336,Nevirapine,1,Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 337 | 337,Org12962,1,C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F 338 | 338,Org30526,1,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1 339 | 339,Org32104,1,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O 340 | 340,Org34167,1,c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2 341 | 341,Org4428,1,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O 342 | 342,Org5222,1,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C 343 | 343,Ranitidine,0,CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O 344 | 344,Sulfamethoxazole,1,Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1 345 | 345,Tamoxifen,1,CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3 346 | 346,Ticarcillin,1,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C([O-])=O)c3cscc3)C(=O)N2[C@H]1C([O-])=O 347 | 347,Topotecan,1,CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O 348 | 348,Zalcitabine,1,NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2 349 | 349,Zonisamide,1,N[S](=O)(=O)Cc1noc2ccccc12 350 | 350,AmphotericinB,0,C[C@H]1O[C@@H](O[C@@H]\2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C/C=C\C=C/C=C\C=C/C=C\C=C2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O 351 | 351,Calcium-folinate,1,[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1 352 | 352,oxytetracycline,0,O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O 353 | 353,papaverine,0,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 354 | 354,penicillin G,0,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O 355 | 355,phenacetin,0,CCOc1ccc(NC(C)=O)cc1 356 | 356,phenazopyridine,0,Nc1ccc(N=Nc2ccccc2)c(N)n1 357 | 357,pheniramine,0,CN(C)CCC(c1ccccc1)c2ccccn2 358 | 358,Phenolphthalein,0,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 359 | 359,phenoxybenzamine,0,CC(COc1ccccc1)N(CCCl)Cc2ccccc2 360 | 360,Phenylbutazone,0,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 361 | 361,pirbuterol,0,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 362 | 362,Risperidone,1,CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1 363 | 363,Phenserine,1,CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)Nc4ccccc4)cc23 364 | 364,Temelastine,0,Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1 365 | 365,Tibolone,1,C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13 366 | 366,Ceftazidime,1,CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O 367 | 367,Flucytosine,1,NC1=C(F)C=NC(=O)N1 368 | 368,Guanadrel,0,NC(N)=NCC1COC2(CCCCC2)O1 369 | 369,Lomustine,1,ClCCN(N=O)C(=O)NC1CCCCC1 370 | 370,Mesna,0,[Na+].[O-][S](=O)(=O)CCS 371 | 371,Streptozotocin,0,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 372 | 372,Teniposide,1,COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(OC5C(O)C4O)c6sccc6)c7cc8OCOc8cc27 373 | 373,Thiotepa,1,S=[P](N1CC1)(N2CC2)N3CC3 374 | 374,Vancomycin,0,CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2 375 | 375,Polythiazide,0,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O 376 | 376,prednisolone,0,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 377 | 377,prednisone,0,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 378 | 378,probenecid,0,CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O 379 | 379,progesterone,0,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 380 | 380,propranolol,0,CC(C)NCC(O)COc1cccc2ccccc12 381 | 381,proscillaridin,0,CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O 382 | 382,puromycin,0,COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 383 | 383,ribavirin,0,NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 384 | 384,Tiotidine,1,CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N 385 | 385,Zolantidine,1,OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.C1CCN(CC1)Cc2cccc(OCCCNc3sc4ccccc4n3)c2 386 | 386,1-hydroxymidazolam,1,OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 387 | 387,111-trichloroethane,1,CC(Cl)(Cl)Cl 388 | 388,111-trifluoro-2-chloroethane,1,C(CCl)(F)(F)F 389 | 389,2-methylpropanol,1,CC(C)CO 390 | 390,"""2,2-dimethylbutane""",1,CCC(C)(C)C 391 | 391,Vidarabine,1,Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O 392 | 392,Bis-hydroxylated-L-663581,0,c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl 393 | 393,ICI17148,1,Cc1nc(sc1)\[NH]=C(\N)N 394 | 394,Mono-hydroxylated-L-663581,0,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl 395 | 395,Thioperamide,1,S=C(NC1CCCCC1)N2CCC(CC2)c3[nH]cnc3 396 | 396,rifampin,0,CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C 397 | 397,salicylic acid,0,OC(=O)c1ccccc1O 398 | 398,scopolamine,0,CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 399 | 399,Spironolactone,0,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13 400 | 400,Stanozolol,0,C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C 401 | 401,sulfasalazine,0,OC(=O)C1=C\C(C=CC1=O)=N/Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3 402 | 402,Terconazole,0,CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 403 | 403,testolactone,0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 404 | 404,testosterone,0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 405 | 405,TetraCycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O 406 | 406,3-methylhexane,1,CCCC(C)CC 407 | 407,3-methylpentane,1,CCC(C)CC 408 | 408,4-hydroxymidazolam,1,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12 409 | 409,Aminopyrine,1,CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O 410 | 410,Atenolol,0,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 411 | 411,Benzene,1,c1ccccc1 412 | 412,Bretazenil,1,CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12 413 | 413,Bromperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 414 | 414,Mefloquine,1,OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F 415 | 415,Ofloxacin,1,CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O 416 | 416,Tifluadom,1,CN1C(CNC(=O)c2cscc2)CN=C(c3ccccc3F)c4ccccc14 417 | 417,aldosterone,0,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O 418 | 418,BRL52537,1,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O 419 | 419,BRL52580,1,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O 420 | 420,BRL52656,1,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O 421 | 421,BRL52871,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O 422 | 422,theophylline,0,CN1C(=O)N(C)c2nc[nH]c2C1=O 423 | 423,thioguanine,0,NC1=NC(=S)c2[nH]cnc2N1 424 | 424,tolazamide,0,Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2 425 | 425,tolbutamide,0,CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1 426 | 426,Triamcinolone,0,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 427 | 427,Triamterene,0,Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1 428 | 428,Trichlormethiazide,0,N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl 429 | 429,valinomycin,0,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 430 | 430,verapamil,0,COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC 431 | 431,warfarin,0,CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O 432 | 432,Butanone,1,CCC(C)=O 433 | 433,Cyclopropane,1,C1CC1 434 | 434,Desmethyldesipramine,1,N1(c2c(CCc3c1cccc3)cccc2)CCCN 435 | 435,Dichloromethane,1,ClCCl 436 | 436,Diethylether,1,CCOCC 437 | 437,Divinylether,1,C=COC=C 438 | 438,Enflurane,1,FC(F)OC(F)(F)C(F)Cl 439 | 439,BRL52974,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O 440 | 440,BRL53087,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O 441 | 441,carebastine,0,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4 442 | 442,cetirizine,0,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 443 | 443,ciprofloxacin,0,OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O 444 | 444,cp102,0,c1cn(CCO)c(CC)c(O)c1=O 445 | 445,cp107,0,c1cn(CCCCO)c(CC)c(O)c1=O 446 | 446,yohimbine,0,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 447 | 447,zidovudine,0,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O 448 | 448,acepromazine,1,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O 449 | 449,acetophenazine,1,CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 450 | 450,acetozalamide,1,CC(=O)Nc1sc(nn1)[S](N)(=O)=O 451 | 451,allobarbital,1,C=CCC1(CC=C)C(=O)NC(=O)NC1=O 452 | 452,amantadine,1,[Cl-].NC12CC3CC(CC(C3)C1)C2.[H+] 453 | 453,amitriptyline,1,CN(C)CCC=C1c2ccccc2CCc3ccccc13 454 | 454,amobarbital,1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 455 | 455,amphetamine,1,CC(N)Cc1ccccc1 456 | 456,Ethanol,1,CCO 457 | 457,Ethylbenzene,1,CCc1ccccc1 458 | 458,Flumazenil,1,CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23 459 | 459,Flunitrazepam,1,CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O 460 | 460,Fluroxene,1,FC(F)(F)COC=C 461 | 461,Halothane,1,FC(F)(F)C(Cl)Br 462 | 462,Heptane,1,CCCCCCC 463 | 463,Hexane,1,CCCCCC 464 | 464,cp20,1,CN1C=CC(=O)C(=C1C)O 465 | 465,cp21,1,CCN1C=CC(=O)C(=C1C)O 466 | 466,cp24,1,CCCCN1C=CC(=O)C(=C1C)O 467 | 467,cp25,1,CCCCCN1C=CC(=O)C(=C1C)O 468 | 468,cp29,1,c1cn(CCCCC)c(C)c(O)c1=O 469 | 469,cp41,0,c1cn(CCCO)c(C)c(O)c1=O 470 | 470,cp94,1,CCN1C=CC(=O)C(=C1CC)O 471 | 471,difloxacin,0,CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4 472 | 472,antipyrine,1,CN1N(C(=O)C=C1C)c2ccccc2 473 | 473,apomorphine,1,CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34 474 | 474,arecoline,1,COC(=O)C1=CCCN(C)C1 475 | 475,azaperone,1,Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 476 | 476,benactyzine,1,[H+].[Cl-].CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2 477 | 477,benperidol,1,Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34 478 | 478,benzocaine,1,CCOC(=O)c1ccc(N)cc1 479 | 479,benzquinamide,1,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O 480 | 480,benztropine,1,CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4.O[S](O)(=O)=O 481 | 481,biperiden,1,OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 482 | 482,Hexobarbital,1,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2 483 | 483,Indinavir,1,CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5 484 | 484,Isoflurane,1,FC(F)OC(Cl)C(F)(F)F 485 | 485,Methohexital,1,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O 486 | 486,Methoxyflurane,1,COC(F)(F)C(Cl)Cl 487 | 487,Methylcyclopentane,1,CC1CCCC1 488 | 488,Nor-1-chlorpromazine,1,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC 489 | 489,Nor-2-chlorpromazine,1,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN 490 | 490,doxylamine,1,CN(C)CCOC(C)(c1ccccc1)c2ccccn2 491 | 491,EMD60400,0,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1 492 | 492,enoxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3 493 | 493,fleroxacin,0,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O 494 | 494,GR85571,1,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O 495 | 495,GR88377,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O 496 | 496,GR89696,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O 497 | 497,bromazepam,1,Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1 498 | 498,buclizine,1,CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1 499 | 499,bufotenine,1,CN(C)CCc1c[nH]c2ccc(O)cc12 500 | 500,bupropion,1,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 501 | 501,buramate,1,OCCOC(=O)NCc1ccccc1 502 | 502,butabarbital,1,CCC(C)C1(CC)C(=O)NC(=O)NC1=O 503 | 503,caffeine,1,Cn1cnc2N(C)C(=O)N(C)C(=O)c12 504 | 504,cannabidiol,1,CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1 505 | 505,capuride,1,CCC(C)C(CC)C(=O)NC(N)=O 506 | 506,carbamazepine,1,NC(=O)N1c2ccccc2C=Cc3ccccc13 507 | 507,Northioridazine,1,CSc1ccc2Sc3ccccc3N(CCC4CCCNC4)c2c1 508 | 508,Org13011,1,C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O 509 | 509,Paraxanthine,1,Cn1cnc2NC(=O)N(C)C(=O)c12 510 | 510,Pentane,1,CCCCC 511 | 511,Propanol,1,CCCO 512 | 512,Propanone,1,CC(C)=O 513 | 513,GR89696_et,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O 514 | 514,GR89696_pr,1,c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl 515 | 515,GR91272,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O 516 | 516,GR94839,0,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1 517 | 517,GR94839_A,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1 518 | 518,GR94839_B,0,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 519 | 519,GR94839_C,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F 520 | 520,GR94839_D,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC 521 | 521,GR94839_E,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1 522 | 522,GR94839_F,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1 523 | 523,carphenazine,1,CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 524 | 524,cartazolate,1,CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC 525 | 525,centazolone,1,NN1C=Nc2cc3ccccc3cc2C1=O 526 | 526,chloralhydrate,1,OC(O)C(Cl)(Cl)Cl 527 | 527,chlordiazepoxide,1,CN=C1CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3 528 | 528,chlorpromazine,1,CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 529 | 529,chlorprothixene,1,CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13 530 | 530,chlorzoxazone,1,Clc1ccc2OC(=O)Nc2c1 531 | 531,choline,1,C[N+](C)(C)CCO 532 | 532,clobazam,1,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13 533 | 533,RO19-4603,1,CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O 534 | 534,SKF101468,1,C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O 535 | 535,SKF89124,1,C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O 536 | 536,Salicyluricacid,1,OC(=O)CNC(=O)c1ccccc1O 537 | 537,Sulforidazine,1,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O 538 | 538,Teflurane,1,FC(Br)C(F)(F)F 539 | 539,Theobromine,1,Cn1cnc2N(C)C(=O)NC(=O)c12 540 | 540,Thiopental,0,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 541 | 541,Toluene,1,Cc1ccccc1 542 | 542,Triazolam,1,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12 543 | 543,GR94839_G,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O 544 | 544,GR94839_H,0,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 545 | 545,GR94839_I,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 546 | 546,GR94839_L,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1 547 | 547,ICI197067,1,CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2 548 | 548,ICI199441,1,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C 549 | 549,isoxicam,0,CN1C(=C(\O)Nc2cc(C)on2)/C(=O)c3ccccc3[S]1(=O)=O 550 | 550,Levallorphan,1,Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1 551 | 551,lomefloxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 552 | 552,loperamide,0,CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 553 | 553,clomipramine,1,CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 554 | 554,clonazepam,1,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1 555 | 555,clopenthixol,1,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1 556 | 556,clopimozide,1,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34)c5ccc(F)cc5 557 | 557,cocaine,1,COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3 558 | 558,codeine,1,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C 559 | 559,cyclazocine,1,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4 560 | 560,cyclophenazine,1,FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1 561 | 561,deanol,1,CN(C)CCO 562 | 562,demerol,1,[H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2 563 | 563,Trichloroethylene,1,ClC=C(Cl)Cl 564 | 564,Trichloromethane,1,ClC(Cl)Cl 565 | 565,Y-G14,1,c1c(nccc1)CCNC 566 | 566,Y-G15,1,c1c(nccc1)CCN(C)C 567 | 567,Y-G16,1,n1c(scc1)CCN 568 | 568,Y-G19,0,n1c(scc1c1ccccc1)CCN 569 | 569,Y-G20,0,c1c(nc2n1cccc2)CCN 570 | 570,m-Xylene,1,Cc1cccc(C)c1 571 | 571,loratadine,0,CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24 572 | 572,meloxicam,0,CN1C(=C(/O)Nc2sc(C)cn2)/C(=O)c3ccccc3[S]1(=O)=O 573 | 573,Nalorphine,1,O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45 574 | 574,naltrexone,1,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6 575 | 575,norfloxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3 576 | 576,pefloxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3 577 | 577,piroxicam,0,CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O 578 | 578,roxindole,1,C[S](O)(=O)=O.Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1 579 | 579,deserpidine,1,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 580 | 580,desipramine,1,CNCCCN1c2ccccc2CCc3ccccc13 581 | 581,diazepam,1,CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 582 | 582,dihydrocodeine,1,COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C 583 | 583,dihydromorphine,1,CN1CCC23C4CCC(O)C2Oc5c(O)ccc(CC14)c35 584 | 584,diphenhydramine,1,CN(C)CCOC(c1ccccc1)c2ccccc2 585 | 585,diphenhylhydantoin,1,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 586 | 586,dixyrazine,1,CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24 587 | 587,DMT,1,COC(=O)c1ccc(cc1)C(=O)OC 588 | 588,o-Xylene,1,Cc1ccccc1C 589 | 589,p-Xylene,1,Cc1ccc(C)cc1 590 | 590,2-propanol,1,CC(C)O 591 | 591,Carbamazepineepoxide,1,NC(=O)N1c2ccccc2C3OC3c4ccccc14 592 | 592,SB-222200,1,c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2 593 | 593,Tertbutylchlorambucil,1,c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl 594 | 594,Delavirdine,0,CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3 595 | 595,Ebastine,0,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4 596 | 596,Pirenzepine,1,CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24 597 | 597,RP60180,1,c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1 598 | 598,rufloxacin,0,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4CCSc2c34)C(O)=O 599 | 599,salbutamol,0,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 600 | 600,Sankyo,1,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1 601 | 601,SB201708,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O 602 | 602,SB204454,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O 603 | 603,SB204459,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O 604 | 604,SB204484,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O 605 | 605,SB205563,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O 606 | 606,doxepin,1,[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13 607 | 607,doxylamine succinate,1,CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O 608 | 608,droperidol,1,Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34 609 | 609,ectylurea,1,CC\C(=C/C)C(=O)NC(N)=O 610 | 610,emylcamate,1,CCC(C)(CC)OC(N)=O 611 | 611,estazolam,1,Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1 612 | 612,etaqualone,1,CCc1ccccc1N2C(=Nc3ccccc3C2=O)C 613 | 613,etazolate,1,CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C 614 | 614,ethchlorvynol,1,CCC(O)(\C=C\Cl)C#C 615 | 615,ethinamate,1,NC(=O)OC1(CCCCC1)C#C 616 | 616,5-6,1,s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N 617 | 617,5-66,1,c1cc(CCNC)ncc1 618 | 618,5-67,1,c1cc(CCN(C)C)ncc1 619 | 619,5-68,1,s1c(ncc1)CCN 620 | 620,5-69,1,c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1 621 | 621,7-K06,1,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C 622 | 622,7-K08,1,c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F 623 | 623,7-K10,1,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3 624 | 624,SB205605,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O 625 | 625,skb_a,1,c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1 626 | 626,skb_c,1,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C 627 | 627,skb-d,0,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O 628 | 628,skb-e,0,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O 629 | 629,skb-f,0,c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1 630 | 630,skb-g,0,c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O 631 | 631,skb-h,0,c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1 632 | 632,skb-i,0,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1 633 | 633,sparfloxacin,0,C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O 634 | 634,ethosuximide,1,CCC1(C)CC(=O)NC1=O 635 | 635,etymemazine,1,CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1 636 | 636,flupentixol,1,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 637 | 637,fluphenazine,1,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 638 | 638,flurazepam,1,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13 639 | 639,glaziovine,1,COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23 640 | 640,glutethimide,1,CCC1(CCC(=O)NC1=O)c2ccccc2 641 | 641,haloperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 642 | 642,harmalol,1,CC1=C2NC3=CC(=O)C=CC3=C2C=CN1 643 | 643,harman,1,Cc1nccc2c1[nH]c3ccccc23 644 | 644,12,0,c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br 645 | 645,14,1,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-] 646 | 646,15,1,c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C 647 | 647,16,1,n1c(csc1\[NH]=C(\N)N)c1ccccc1 648 | 648,17,0,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N 649 | 649,18,0,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O 650 | 650,19,0,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N 651 | 651,2,1,s1cc(nc1\[NH]=C(\N)N)C 652 | 652,22,1,c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-] 653 | 653,23,1,[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-] 654 | 654,tamitinol,1,CCNCc1c(O)c(C)ncc1CSC 655 | 655,tenoxicam,0,CN1C(=C(\O)Nc2ccccn2)/C(=O)c3sccc3[S]1(=O)=O 656 | 656,terfenadine,0,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 657 | 657,U50488,1,CN(C1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 658 | 658,heroin,1,CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35 659 | 659,hexapropymate,1,NC(=O)OC1(CCCCC1)CC#C 660 | 660,homophenazine,1,[H+].[H+].[Cl-].[Cl-].OCCN1CCCN(CCCN2c3ccccc3Sc4cc(ccc24)C(F)(F)F)CC1 661 | 661,hydrocodone,1,COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C 662 | 662,hydroxyphenamate,1,CCC(O)(COC(N)=O)c1ccccc1 663 | 663,hydroxyzine,1,OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 664 | 664,imipramine,1,CN(C)CCCN1c2ccccc2CCc3ccccc13 665 | 665,ketamine,1,CNC1(CCCCC1=O)c2ccccc2Cl 666 | 666,kynurenic acid,1,OC(=O)C1=CC(=O)c2ccccc2N1 667 | 667,24,1,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C 668 | 668,25,1,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1 669 | 669,26,1,C1CN(CCC1)Cc1cccc(c1)OCCCO 670 | 670,27,1,C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1 671 | 671,28,1,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1 672 | 672,30,1,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2 673 | 673,4,0,c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O 674 | 674,8-5,0,CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C 675 | 675,BBcpd10,0,c1(nccc(c1)c1nc([nH]n1)N)N(C)C 676 | 676,9-C1,1,n1(c(c2nc[nH]c2n(c1=O)C)=O)C 677 | 677,lenperone,1,Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3 678 | 678,levorphanol,1,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34 679 | 679,lidocaine,1,CCN(CC)CC(=O)Nc1c(C)cccc1C 680 | 680,lorazepam,1,OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O 681 | 681,lorcainide,1,CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3 682 | 682,meclofenoxate,1,CN(C)CCOC(=O)COc1ccc(Cl)cc1 683 | 683,mecloqualone,1,CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl 684 | 684,medazepam,1,CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13 685 | 685,meprobamate,1,CCCC(C)(COC(N)=O)COC(N)=O 686 | 686,9-C15,1,c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1 687 | 687,9-C17,1,c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC 688 | 688,9-C7,1,c1(c(cc2n(ncc2c1)CCN)Cl)Cl 689 | 689,Abacavir,1,Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 690 | 690,Acebutolol,1,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O 691 | 691,Aciclovir,1,NC1=NC(=O)c2ncn(COCCO)c2N1 692 | 692,Albendazole,1,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 693 | 693,Amifostine,0,NCCCNCCS[P](O)(O)=O 694 | 694,mescaline,1,COc1cc(CCN)cc(OC)c1OC 695 | 695,mesoridazine,1,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O 696 | 696,methamphetamine,1,CN[C@@H](C)Cc1ccccc1 697 | 697,methaqualone,1,Cc1ccccc1N2C(=Nc3ccccc3C2=O)C 698 | 698,methocarbamol,1,COc1ccccc1OCC(O)COC(N)=O 699 | 699,methopromazine,1,COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 700 | 700,methotrimeprazine,1,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 701 | 701,methylpentynol,1,CCC(C)(O)C#C 702 | 702,methylphenidate,1,COC(=O)C(C1CCCCN1)c2ccccc2 703 | 703,methyprylon,1,CCC1(CC)C(=O)NCC(C)C1=O 704 | 704,Amikacin,1,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]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 705 | 705,Aminosalicylicacid,0,Nc1ccc(C(O)=O)c(O)c1 706 | 706,Cytarabine,1,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O 707 | 707,Dacarbazine,1,CN(C)N\N=C/1N=CN=C1C(N)=O 708 | 708,Daunorubicin,0,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O 709 | 709,Demeclocycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O 710 | 710,Desmethylclobazam,1,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1 711 | 711,Desmonomethylpromazine,1,CNCCCN1c2ccccc2Sc3ccccc13 712 | 712,Dexrazoxane,0,C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 713 | 713,midazolam maleate,1,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O 714 | 714,moperone,1,Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2 715 | 715,morphine,1,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35 716 | 716,MPTP,1,CN1CCC(=CC1)c2ccccc2 717 | 717,naloxone,1,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C 718 | 718,nicotine,1,CN1CCC[C@H]1c2cccnc2 719 | 719,nitrazepam,1,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1 720 | 720,nordazepam,1,Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1 721 | 721,nortriptyline,1,CNCCC=C1c2ccccc2CCc3ccccc13 722 | 722,orphenadrine,1,CN(C)CCOC(c1ccccc1)c2ccccc2C 723 | 723,Dextromethorphan,1,COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 724 | 724,Dihydroergotamine,0,CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 725 | 725,Disulfiram,1,CCN(CC)C(=S)SSC(=S)N(CC)CC 726 | 726,Efavirenz,0,FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3 727 | 727,Enalapril,0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O 728 | 728,Ethambutol,0,CC[C@@H](CO)NCCN[C@@H](CC)CO 729 | 729,aclarubicin,0,CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC 730 | 730,adicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O 731 | 731,adrenaline,0,CNCC(O)c1ccc(O)c(O)c1 732 | 732,adriamycinol-aglycone,0,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO 733 | 733,almecillin,0,[Na+].CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C([O-])=O 734 | 734,amantocillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(O)=O 735 | 735,amdinocillinpivoxil,0,CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O 736 | 736,amicycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(N)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O 737 | 737,amrubicin,0,[Cl-].CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1.[H+] 738 | 738,apalcillin,0,CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@H]1C(O)=O 739 | 739,apicycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O 740 | 740,apramycin,0,CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 741 | 741,arbekacin,0,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]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 742 | 742,aspoxicillin,0,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)c3ccc(O)cc3 743 | 743,astromicin,0,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)C(C)N)[C@H](O)[C@@H]1N(C)C(=O)CN 744 | 744,aztreonam,0,C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1[S]([O-])(=O)=O 745 | 745,bacmecillinam,0,CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O 746 | 746,bekanamycin,0,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O 747 | 747,benserazide,0,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O 748 | 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759,cefaloram,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O 760 | 760,cefaparole,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccc(O)cc4)C3=O)C(O)=O)nn1 761 | 761,cefatrizine,0,NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4 762 | 762,cefazaflur,0,[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C([O-])=O 763 | 763,cefazedone,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1 764 | 764,cefcanel,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1 765 | 765,cefcanel-daloxate,0,CC(N)C(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4sc(C)nn4)c5ccccc5 766 | 766,cefcapene,0,CC/C=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3csc(N)n3 767 | 767,cefdaloxime,0,COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N\O)/c3csc(N)n3)C2=O)C(O)=O 768 | 768,cefdinir,0,Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C 769 | 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780,ceforanide,0,NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4CC(O)=O 781 | 781,cefotetan,0,CO[C@]1(NC(=O)C2S\C(S2)=C(\C(N)=O)C(O)=O)[C@H]3SCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C 782 | 782,cefotiam,0,CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O 783 | 783,cefoxazole,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(O)=O 784 | 784,cefpiramide,0,Cn1nnnc1SCC2=C(N3[C@H](SC2)C(NC(=O)[C@H](NC(=O)C4=CNC(=CC4=O)C)c5ccc(O)cc5)C3=O)C(O)=O 785 | 785,cefpodoxime,0,[Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\c3csc(N)n3)C2=O)C([O-])=O 786 | 786,cefprozil,0,O.C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O 787 | 787,cefrotil,0,CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(O)=O 788 | 788,cefroxadine,0,COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O 789 | 789,cefsumide,0,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(N[S](C)(=O)=O)c3)C2=O)C(O)=O 790 | 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800,cefuzonam,0,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3snnc3)/c4csc(N)n4 801 | 801,cephacetrile,0,[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C([O-])=O 802 | 802,cephaloglycin,0,O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O 803 | 803,cephalosporin-c,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O 804 | 804,cephalothin,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O 805 | 805,cetocycline,0,CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)C1=O 806 | 806,clarithromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 807 | 807,clindamycin,0,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 808 | 808,clindamycin-phosphate,0,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]2O 809 | 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846,grepafloxacin,0,CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4 847 | 847,guamecycline,0,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CC5)C(=N)N=C(N)N)C1=O 848 | 848,hetacillin,0,CC1(C)N[C@@H](C(=O)N1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4 849 | 849,hydroxyamphetamine,0,CC(Cc1ccccc1)NO 850 | 850,hydroxyephedrine,0,CNC(C)C(O)c1ccc(O)cc1 851 | 851,hymecromone,0,CC1=CC(=O)Oc2cc(O)ccc12 852 | 852,idarubicin,0,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O 853 | 853,imipenem,0,O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN 854 | 854,isepamicin,0,CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN 855 | 855,isopropicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O 856 | 856,josamycin,0,CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O 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867 | 867,medorubicin,0,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO 868 | 868,meropenem,0,O.O.O.C[C@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 869 | 869,metampicillin,0,CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O 870 | 870,methacycline,0,CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O 871 | 871,methoxyphedrine,0,CNC(C)C(=O)c1ccc(OC)cc1 872 | 872,meticillin,0,COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O 873 | 873,mezlocillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O 874 | 874,mibefradil,0,COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C 875 | 875,midecamycin,0,CCC(=O)OC1CC(=O)OC(C)C\C=C\C=C/C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C)C1OC 876 | 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902,pivenfrine,0,CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1 903 | 903,prazocillin,0,Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl 904 | 904,pristinamycin-ic,0,CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc3ccc(cc3)N(C)C)N(C)C(=O)C4CCCN4C(=O)C(C)NC(=O)C1NC(=O)c5ncccc5O)c6ccccc6 905 | 905,propafenone,0,CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 906 | 906,propicillin,0,CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O 907 | 907,propikacin,0,NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O 908 | 908,quinacillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(O)=O)C(=O)N2[C@H]1C(O)=O 909 | 909,rifabutin,0,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C 910 | 910,rifametane,0,CCN(CC)C(C)=NN=Cc1c(O)c2c3C(=O)C4(C)OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc1c(O)c2c(O)c(C)c3O4 911 | 911,rifamexil,0,CCN(CC)c1sc2c3NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C 912 | 912,rifamide,0,CCN(CC)C(=O)COc1cc2NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c2O)c1c4C3=O)/C 913 | 913,rifampin,0,COC1C=COC5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)c(C=NN2CCN(C)CC2)c(O)c3c4C5=O 914 | 914,rifamycin,0,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)cc(O)c4c3C2=O 915 | 915,rifapentine,0,CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C)C(=C/NN5CCN(CC5)C6CCCC6)\C(=O)c4c3C2=O)O 916 | 916,rifaximin,0,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c5n6ccc(C)cc6nc5c4c3C2=O 917 | 917,ritipenem,0,[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)COC(N)=O 918 | 918,rodorubicin,0,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)N(C)C)c6c(O)c7C(=O)c8c(O)cccc8C(=O)c7c(O)c6[C@H]1O[C@H]9C[C@@H]([C@H](O)[C@H](C)O9)N(C)C 919 | 919,rotamicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(O)=O 920 | 920,roxithromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 921 | 921,sanfetrinem,0,COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O 922 | 922,sarmoxicillin,0,COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O 923 | 923,sarpicillin,0,COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O 924 | 924,sedecamycin,0,CC1C2CC(OC(C)=O)\C=C\C(=C\CC(O)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C 925 | 925,sisomicin,0,CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O 926 | 926,spiramycin,0,COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C 927 | 927,sulbenicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)[S](O)(=O)=O)C(=O)N2[C@H]1C(O)=O 928 | 928,sulopenem,0,C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)SC3CC[S](=O)C3 929 | 929,sultamicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O 930 | 930,suncillin,0,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O 931 | 931,tacrolimus,0,CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC 932 | 932,talampicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45 933 | 933,tazobactam,0,C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O 934 | 934,teicoplanin,0,CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl 935 | 935,temocillin,0,CO[C@]1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O 936 | 936,theodrenaline,0,CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O 937 | 937,thiphencillin,0,CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(O)=O 938 | 938,tigemonam,0,CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O 939 | 939,tobicillin,0,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1 940 | 940,tobramycin,0,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 941 | 941,tolcapone,0,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O 942 | 942,troleandomycin,0,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C 943 | 943,trospectomycin,0,CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1 944 | 944,tymazoline,0,CC(C)c1ccc(C)cc1OCC2=NCCN2 945 | 945,vindesine,0,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(N)=O)C1 946 | 946,virginiamycin-factor-m1,0,CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)CC(O)\C=C(C)/C=C\CNC(=O)\C=C/C1C)n3 947 | 947,xantocillin,0,Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-] 948 | 948,zorubicin,0,[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+] 949 | 949,cryofluorane,1,ClC(C(F)(F)Cl)(F)F 950 | 950,gacyclidine,1,[C@@]3(C1=CC=CS1)(N2CCCCC2)[C@H](CCCC3)C 951 | 951,fenetylline,1,[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-] 952 | 952,acaprazine,1,C1=C(Cl)C=CC(=C1N2CCN(CCCNC(C)=O)CC2)Cl 953 | 953,acebrochol,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C 954 | 954,acecarbromal,1,C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C 955 | 955,acefurtiamine,1,C2=C(CN(C(=C(SC(=O)C1=CC=CO1)\CCOC(=O)COC(=O)C)/C)C=O)C(=NC(=N2)C)N 956 | 956,aceglutamide,1,C(C(NC(C)=O)C(O)=O)CC(N)=O 957 | 957,aceperone,1,C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O 958 | 958,acetaminosalol,1,C2=C(C(OC1=CC=C(C=C1)NC(C)=O)=O)C(=CC=C2)O 959 | 959,acetazolamide,1,CC(NC1=NN=C(S1)[S](N)(=O)=O)=O 960 | 960,acetiamine,1,C1=NC(=NC(=C1CN(C(=C(\CCOC(C)=O)SC(C)=O)/C)C=O)N)C 961 | 961,acetorphan/racecadotril/ecadotril,1,C2=C(CC(C(NCC(OCC1=CC=CC=C1)=O)=O)CSC(C)=O)C=CC=C2 962 | 962,acetorphine,1,[C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6 963 | 963,acetylmethadol/levacetylmethadol/alphacetylmethadol/betacetylmethadol,1,C2=C(C(C1=CC=CC=C1)(C(OC(=O)C)CC)CC(N(C)C)C)C=CC=C2 964 | 964,acevaltrate,1,[C@]12(OC1)[C@@H]3C(=C[C@@H]2OC(=O)CC(OC(=O)C)(C)C)C(=CO[C@H]3OC(=O)CC(C)C)COC(=O)C 965 | 965,acrocinonide,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO 966 | 966,acyclovir/aciclovir,1,C1=NC2=C([N]1COCCO)NC(=NC2=O)N 967 | 967,adafenoxate,1,C1=CC(=CC=C1OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)Cl 968 | 968,adatanserin,1,C1=NC(=NC=C1)N5CCN(CCNC(C23CC4CC(C2)CC(C3)C4)=O)CC5 969 | 969,alaproclate,1,C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl 970 | 970,alclometasone-dipropionate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O 971 | 971,alentemol,1,C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC 972 | 972,alfadolone,1,[C@@H]12C4([C@@H](CCC1[C@H]3C(CC2=O)(C(CC3)C(=O)CO)C)C[C@H](O)CC4)C 973 | 973,alfaxalone/renanolone,1,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C 974 | 974,algestone-acetonide,1,CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O 975 | 975,aliflurane,1,COC1(C(F)(F)C1(F)Cl)F 976 | 976,alletorphine,1,[C@@](O)(C5C6(OC)C2OC1=C(O)C=CC4=C1C23C(C(N(CC3)CC=C)C4)(C5)C=C6)(CCC)C 977 | 977,allomethadione,1,C(N1C(C(C)OC1=O)=O)C=C 978 | 978,almoxatone,1,[C@H]3(CN(C2=CC=C(OCC1=CC=CC(=C1)Cl)C=C2)C(O3)=O)CNC 979 | 979,alnespirone,1,[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-] 980 | 980,alonimid,1,C1=CC=CC3=C1C2(C(NC(=O)CC2)=O)CCC3=O 981 | 981,aloracetam,1,C1=C([N](C(=C1C=O)C)CCNC(C)=O)C 982 | 982,alozafone,1,C1=C(C(=CC=C1Cl)N(C(CN(C(CC#N)C)C)=O)C)C(C2=C(C=CC=C2)F)=O 983 | 983,alphameprodine/betameprodine,1,[C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O 984 | 984,alphamethadol,1,[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O 985 | 985,alpiropride,1,C1=C(C(=CC(=C1[S](NC)(=O)=O)N)OC)C(NCC2N(CCC2)CC=C)=O 986 | 986,alrestatin,1,C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O 987 | 987,amcinafal,1,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C 988 | 988,amcinafide,1,[C@H]24C([C@@]1(O[C@@](O[C@@H]1C2)(C3=CC=CC=C3)C)C(=O)CO)(C[C@H](O)[C@@]5(F)C4CCC6=CC(=O)C=CC56C)C 989 | 989,amcinonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC6(O5)CCCC6)C)C(COC(C)=O)=O 990 | 990,amelometasone,1,[C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C 991 | 991,ameltolide,1,C1=C(C(=C(C=C1)C)NC(C2=CC=C(N)C=C2)=O)C 992 | 992,amesergide,1,[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O 993 | 993,amfetaminil,1,C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2 994 | 994,amineptine,1,C3=C2C([NH2+]CCCCCCC(O)=O)C1=CC=CC=C1CCC2=CC=C3.[Cl-] 995 | 995,amisulpride,1,C1=C([S](CC)(=O)=O)C(=CC(=C1C(NCC2N(CCC2)CC)=O)OC)N 996 | 996,amitriptylinoxide,1,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-] 997 | 997,amixetrine,1,C1=CC=CC=C1C(CN2CCCC2)OCCC(C)C 998 | 998,amperozide,1,C3=C(C(C1=CC=C(C=C1)F)CCCN2CCN(C(NCC)=O)CC2)C=CC(=C3)F 999 | 999,amphenidone,1,C1=C(C=CC=C1N2C(C=CC=C2)=O)N 1000 | 1000,ampyzine,1,CN(C)c1cnccn1 1001 | 1001,amylene-hydrate,1,C(C(C)(C)O)C 1002 | 1002,anileridine,1,C3=C(CCN1CCC(CC1)(C2=CC=CC=C2)C(OCC)=O)C=CC(=C3)N 1003 | 1003,aniracetam,1,C1=CC(=CC=C1C(N2C(CCC2)=O)=O)OC 1004 | 1004,anseculin,1,COc2cc1oc(=O)c(C)c(C)c1cc2OCCCN3CCN(CC3)c4ccccc4OC 1005 | 1005,apadoline,1,[C@H](N1C3=C(SC2=C1C=CC=C2)C=CC(=C3)C(=O)NCCC)(CN4CCCC4)C 1006 | 1006,aprobarbital,1,C(C1(C(NC(=O)NC1=O)=O)C(C)C)C=C 1007 | 1007,aripiprazole,1,C1=C4C(=CC=C1OCCCCN3CCN(C2=CC=CC(=C2Cl)Cl)CC3)CCC(N4)=O 1008 | 1008,ascorbic-acid,1,C(O)C(O)C1OC(=C(O)C1=O)O 1009 | 1009,aspirin,1,C1=CC=CC(=C1C(O)=O)OC(C)=O 1010 | 1010,atolide,1,C1=CC=CC(=C1C(NC2=C(C=C(N(CC)CC)C=C2)C)=O)N 1011 | 1011,atromepine,1,C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C 1012 | 1012,atropine-oxide,1,C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO 1013 | 1013,avizafone,1,[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N 1014 | 1014,axamozide,1,C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl 1015 | 1015,azabon,1,C1=CC(=CC=C1[S](N2CC3CCC(C2)CC3)(=O)=O)N 1016 | 1016,azabuperone,1,C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F 1017 | 1017,azacyclonol,1,C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3 1018 | 1018,azaloxan,1,O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4 1019 | 1019,azaquinzole,1,C1=CC=CC2=C1C3N(CC2)CCNC3 1020 | 1020,azepindole,1,C1=CC=CC2=C1[N]3C(=C2)CNCCC3 1021 | 1021,azipramine,1,CN(CCc2cc3cccc4CCc1ccccc1n2c34)Cc5ccccc5 1022 | 1022,balaperidone,1,[C@H]13[C@H](C[C@@H]1C2=CC=C(F)C=C2)CN(C3)CCN4C(=O)C5=C(NC4=O)C=CC=C5 1023 | 1023,bamifylline,1,C1=CC=CC=C1CC2=NC3=C([N]2CCN(CCO)CC)C(N(C)C(N3C)=O)=O 1024 | 1024,barbital,1,C(C1(C(NC(=O)NC1=O)=O)CC)C 1025 | 1025,batelapine,1,C1=CC=CC3=C1N=C([N]2C(=NC(=N2)C)C3)N4CCN(C)CC4 1026 | 1026,beclamide,1,C1=CC=CC=C1CNC(CCCl)=O 1027 | 1027,beclomethasone/beclometasone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(O)[C@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)Cl 1028 | 1028,befloxatone,1,[C@@H]2(CN(C1=CC=C(C=C1)OCC[C@H](C(F)(F)F)O)C(O2)=O)COC 1029 | 1029,bemegride,1,C(C1(CC(NC(C1)=O)=O)C)C 1030 | 1030,benfotiamine,1,C2=C(CN(C(=C(SC(=O)C1=CC=CC=C1)/CCO[P](=O)(O)O)/C)C=O)C(=NC(=N2)C)N 1031 | 1031,benorilate,1,C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O 1032 | 1032,bentazepam,1,C4=C(C2=C1C3=C(SC1=NC(=O)CN2)CCCC3)C=CC=C4 1033 | 1033,bentiamine,1,C3=C(C(SC(/CCOC(C1=CC=CC=C1)=O)=C(N(CC2=C(N=C(N=C2)C)N)C=O)/C)=O)C=CC=C3 1034 | 1034,benzaprinoxide,1,C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C 1035 | 1035,benzindopyrine,1,[Cl].C1=CC=CC2=C1[N](C=C2CCC3=CC=NC=C3)CC4=CC=CC=C4 1036 | 1036,benzyl-alcohol,1,C(C1=CC=CC=C1)O 1037 | 1037,berupipam,1,[C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C 1038 | 1038,bervastatin,1,[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O 1039 | 1039,betamethasone-acibutate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(C5=CC=CC=C5)=O)C(CO)=O 1040 | 1040,betamethasone-benzoate,1,[C@]14([C@@]([C@@H](C)C[C@H]1[C@H]3[C@]([C@@]2(C(=CC(=O)C=C2)CC3)C)(F)[C@H](C4)O)(OC(CCCC)=O)C(CO)=O)C 1041 | 1041,binospirone,1,O=C2CC1(CCCC1)CC(=O)N2CCNCC4COc3ccccc3O4 1042 | 1042,biotin,1,C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O 1043 | 1043,bipenamol,1,S1[C@H]4N(CC1(C2CN3[C@H](S2)CC3=O)O)C(C4)=O 1044 | 1044,biriperone,1,C1=CC=CC2=C1C4=C([NH]2)CN3CCN(CC3C4)CCCC(C5=CC=C(C=C5)F)=O 1045 | 1045,bisbentiamine,1,C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C 1046 | 1046,bisorcic,1,[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O 1047 | 1047,blonanserin,1,C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4 1048 | 1048,bremazocine,1,[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC 1049 | 1049,brofoxine,1,C1=CC(=CC2=C1NC(=O)OC2(C)C)Br 1050 | 1050,bromisoval,1,CC(C(C(NC(N)=O)=O)Br)C 1051 | 1051,bromoform,1,C(Br)(Br)Br 1052 | 1052,brosotamide,1,C1=C(C(=C(C=C1Br)C)O)C(N)=O 1053 | 1053,brosuximide,1,C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br 1054 | 1054,brotizolam,1,C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl 1055 | 1055,buciclovir,1,[C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O 1056 | 1056,butacetin,1,C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C 1057 | 1057,butaclamol,1,[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-] 1058 | 1058,butaperazine,1,C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4 1059 | 1059,butoctamide,1,C(C(CCCC)CC)NC(CC(C)O)=O 1060 | 1060,butorphanol,1,[C@]235[C@]([C@H](N(CC1CCC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O 1061 | 1061,cabergoline,1,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H](C4)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C 1062 | 1062,cafedrine,1,C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O 1063 | 1063,camazepam,1,C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3 1064 | 1064,camphor,1,CC12C(C(CC1=O)CC2)(C)C 1065 | 1065,caproxamine,1,C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N 1066 | 1066,captodiame,1,C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC 1067 | 1067,carbubarb,1,C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O 1068 | 1068,carburazepam,1,C1=C(Cl)C=CC2=C1C(N(CC(=O)N2C)C(N)=O)C3=CC=CC=C3 1069 | 1069,carfimate,1,C1=C(C(OC(N)=O)C#C)C=CC=C1 1070 | 1070,carmantadine,1,O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O 1071 | 1071,caroxazone,1,C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O 1072 | 1072,carperone,1,C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F 1073 | 1073,carphenazine/carfenazine,1,C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O 1074 | 1074,carzenide,1,C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O 1075 | 1075,cathinone,1,[C@@H](C(C1=CC=CC=C1)=O)(C)N 1076 | 1076,cebaracetam,1,C1=CC(=CC=C1C3CN(CC(N2CC(NCC2)=O)=O)C(C3)=O)Cl 1077 | 1077,celucloral,1,OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O 1078 | 1078,cerivastatin,1,[C@@H](/C=C/C1=C(N=C(C(=C1C2=CC=C(C=C2)F)COC)C(C)C)C(C)C)(C[C@H](CC(O)=O)O)O 1079 | 1079,cetohexazine,1,CC1=CC(=NNC1=O)C 1080 | 1080,cetophenicol/cetofenicol,1,C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C 1081 | 1081,cetotiamine,1,C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N 1082 | 1082,chloralose,1,[C@@H]2(OC1O[C@@H](O[C@@H]1[C@H]2O)C(Cl)(Cl)Cl)[C@H](O)CO 1083 | 1083,chlorhexadol/chloralodol,1,C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O 1084 | 1084,chlormezanone,1,C1=CC(=CC=C1C2[S](CCC(N2C)=O)(=O)=O)Cl 1085 | 1085,chloroform,1,C(Cl)(Cl)Cl 1086 | 1087,chromocarb,1,C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O 1087 | 1088,ciclesonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O 1088 | 1089,ciclotizolam,1,C1=C(SC2=C1C(=NCC3=NN=C([N]23)C4CCCCC4)C5=CC=CC=C5Cl)Br 1089 | 1090,cicortonide,1,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)COC(=O)C)(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C#N)C 1090 | 1091,cilobamine,1,[C@@]1([C@H](C2CCC1CC2)NC(C)C)(C3=CC(=C(C=C3)Cl)Cl)O 1091 | 1092,cimemoxin,1,C(C1CCCCC1)NN 1092 | 1093,cimepanol,1,CC(C(C1CCCCC1)O)C 1093 | 1094,cimoxatone,1,C1=CC(=CC=C1N2CC(COC)OC2=O)OCC3=CC(=CC=C3)C#N 1094 | 1095,cinoctramide,1,C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC 1095 | 1096,cinolazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F 1096 | 1097,ciprazafone,1,C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C 1097 | 1098,ciprocinonide,1,[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C 1098 | 1099,citatepine,1,C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C 1099 | 1100,clebopride,1,C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O 1100 | 1101,clidafidine,1,C1=C(C(=C(C=C1)Cl)NC2=NCCO2)Cl 1101 | 1102,clobetasone,1,[C@@]23(F)[C@H]([C@H]1[C@@]([C@@]([C@H](C1)C)(O)C(=O)CCl)(CC2=O)C)CCC4=CC(=O)C=C[C@]34C 1102 | 1103,clobetasone-butyrate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O 1103 | 1104,clocapramine,1,C1=C(Cl)C=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 1104 | 1105,clocortolone,1,[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C 1105 | 1106,clocortolone-acetate,1,[C@H]2(C1=CC(C=C[C@@]1(C4([C@@H](C2)[C@@H]3C[C@H]([C@H](C(COC(=O)C)=O)[C@@]3(C)C[C@@H]4O)C)Cl)C)=O)F 1106 | 1107,clocortolone-pivalate,1,[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(CC4O)C)C 1107 | 1108,clodazon,1,C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(=O)N3CCCN(C)C 1108 | 1109,clofenciclan,1,C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl 1109 | 1110,clofluperol,1,C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F 1110 | 1111,clopenthixol/zuclopenthixol,1,C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4 1111 | 1112,cloperidone,1,C1=CC=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=O)=O 1112 | 1113,cloprednol,1,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)C(=C4)Cl)C)O)C 1113 | 1114,clorethate/cloretate,1,C(C(Cl)(Cl)Cl)OC(OCC(Cl)(Cl)Cl)=O 1114 | 1115,clorgiline,1,C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C 1115 | 1116,cloroperone,1,C3=C(C(C2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)=O)C=CC(=C3)Cl 1116 | 1117,clorotepine,1,C1=C(Cl)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 1117 | 1118,clotiazepam,1,C1=C(CC)SC2=C1C(=NCC(N2C)=O)C3=CC=CC=C3Cl 1118 | 1119,cloticasone(cloticasone-propionate),1,[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]([C@]4(OC(=O)CC)C(SCCl)=O)C)C 1119 | 1120,clotixamide(clotixamide),1,CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1 1120 | 1121,cogazocine,1,C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC 1121 | 1122,conorphone(conorfone),1,[C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6 1122 | 1123,cormetasone,1,CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO 1123 | 1124,cortexolone(cortodoxonecortifen),1,C(O)C(=O)C4(O)C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)CC3)CC4)C 1124 | 1125,cortisone-acetate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)C(C3)=O)CC[C@@]4(C(COC(C)=O)=O)O)C 1125 | 1126,cortisuzol,1,[C@H]37[C@H]2[C@@]([C@](C(COC(C1=CC(=CC=C1)[S](O)(=O)=O)=O)=O)(O)[C@@H](C2)C)(C[C@@H]([C@@H]3[C@@]4(C(=CC5=C(C4)C=N[N]5C6=CC=CC=C6)C(=C7)C)C)O)C 1126 | 1127,cortivazol,1,[C@H]26[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC4=C(C3)C=N[N]4C5=CC=CC=C5)C(=C6)C)C)O)C 1127 | 1128,cotinine,1,C1=CC=NC=C1C2N(C(=O)CC2)C 1128 | 1129,cotriptyline,1,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O 1129 | 1130,crilvastatin,1,CC2(CC(OC(C1NC(=O)CC1)=O)CC(C2)C)C 1130 | 1131,crotetamide,1,C(C(N(C(\C=C\C)=O)CC)C(N(C)C)=O)C 1131 | 1132,cyclarbamate,1,C1=CC=CC=C1NC(OCC3(COC(NC2=CC=CC=C2)=O)CCCC3)=O 1132 | 1133,cyclindole(ciclindole),1,C1=CC=CC2=C1C3=C([NH]2)CCC(C3)N(C)C 1133 | 1134,cyclobarbital,1,C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C 1134 | 1135,cyclobenzaprine,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C 1135 | 1136,cyclopregnol,1,[C@]23(C1(C(C1)CC2)[C@H](O)C[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(=O)C)C)C 1136 | 1137,cycotiamine,1,C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)C 1137 | 1138,cyheptamide,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O 1138 | 1139,cyprenorphine,1,[C@@]135C67[C@@H](N(CC1)CC2CC2)CC4=CC=C(O)C(=C34)O[C@@H]5C(OC)(C(C6)C(O)(C)C)C=C7 1139 | 1140,cyprodenate,1,C(C1CCCCC1)CC(OCCN(C)C)=O 1140 | 1141,cyprolidol,1,C4=C(C(C2C(C1=CC=NC=C1)C2)(C3=CC=CC=C3)O)C=CC=C4 1141 | 1142,cyproximide(ciproximide),1,C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl 1142 | 1143,dacemazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O 1143 | 1144,dazadrol,1,C1=CC(=CC=C1C(C2=NCCN2)(C3=NC=CC=C3)O)Cl 1144 | 1145,decimemide,1,C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC 1145 | 1146,delfaprazine,1,C1=C(C(=CC=C1C)CC2=CC=CC=C2)N3CCNCC3 1146 | 1147,demoxepam,1,C3=C(C1=C2C(=NC(=O)CN1O)C=CC(=C2)Cl)C=CC=C3 1147 | 1148,denbufylline,1,C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O 1148 | 1149,deprodone,1,CC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C 1149 | 1150,desciclovir,1,C1=NC(=NC2=C1N=C[N]2COCCO)N 1150 | 1151,descinolone(descinolone-acetonide),1,[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C 1151 | 1152,desonide,1,[C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO 1152 | 1153,desoximetasone,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(CO)=O)C)O)F 1153 | 1154,detomidine,1,C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C 1154 | 1155,dexamethasone-acefurate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(C5=CC=CO5)=O)C(COC(C)=O)=O 1155 | 1156,dexamisole,1,[C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3 1156 | 1157,deximafen(imafen),1,C3=C(C1N2C(=NC1)NCC2)C=CC=C3 1157 | 1158,dexoxadrol(dioxadrolandlevoxadrol),1,[C@@H]1(NCCCC1)[C@@H]2OC(OC2)(C3=CC=CC=C3)C4=CC=CC=C4 1158 | 1159,dichlorisone,1,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C 1159 | 1160,dichlorisone-acetate,1,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C 1160 | 1162,diclometide,1,C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl 1161 | 1163,didrovaltrate,1,[C@]23([C@@H]1[C@@H](C(=CO[C@H]1OC(=O)CC(C)C)COC(=O)CC(C)C)C[C@@H]2OC(=O)C)OC3 1162 | 1164,difebarbamate,1,C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2 1163 | 1165,difluanine(difluanazine),1,C4=C(C(C1=CC=C(C=C1)F)CCCN3CCN(CCNC2=CC=CC=C2)CC3)C=CC(=C4)F 1164 | 1166,diflucortolone,1,[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C 1165 | 1167,diflucortolone-pivalate,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(COC(C(C)(C)C)=O)=O)C)O)F 1166 | 1168,dimelazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC4(CN(C)CC4)C 1167 | 1169,dimethadione,1,CC1(C(NC(O1)=O)=O)C 1168 | 1170,dimethazan,1,C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O 1169 | 1171,dimethylamphetamine(dimethamphetamine),1,CN(C(C)CC1=CC=CC=C1)C 1170 | 1172,dimiracetam,1,O=C2N1C(NC(=O)C1)CC2 1171 | 1173,dioxamate,1,C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC 1172 | 1174,diphoxazide,1,C2=C(C(C1=CC=CC=C1)(CC(NNC(C)=O)=O)O)C=CC=C2 1173 | 1175,diprenorphine,1,[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7 1174 | 1176,divaplon,1,C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C(C3=CC=CC=C3)=O 1175 | 1177,dizocilpine(MK-801),1,C1=CC=CC2=C1C3(C4=C(CC2N3)C=CC=C4)C 1176 | 1178,domoprednate,1,[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O 1177 | 1179,donepezil,1,[H+].C1=C(OC)C(=CC2=C1C(=O)C(C2)CC3CCN(CC3)CC4=CC=CC=C4)OC.[Cl-] 1178 | 1180,dopamantine,1,C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O 1179 | 1181,doxapram,1,C1=CC=CC=C1C2(C(CN(C2=O)CC)CCN3CCOCC3)C4=CC=CC=C4 1180 | 1182,drotebanol,1,[C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC 1181 | 1183,duloxetine,1,C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=CC=C3 1182 | 1184,duoperone,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C(C4=CC=C(F)C=C4)=O)CC5 1183 | 1185,dupracetam,1,C(N1C(CCC1)=O)C(NNC(CN2C(CCC2)=O)=O)=O 1184 | 1186,eclanamine,1,[C@H]2(N(C1=CC=C(C(=C1)Cl)Cl)C(CC)=O)[C@@H](CCC2)N(C)C 1185 | 1187,edaravone,1,C2=C(N1N=C(C)CC1=O)C=CC=C2 1186 | 1188,efetozole,1,C1=CC=CC=C1C(C)[N]2C=CN=C2C 1187 | 1189,elanzepine,1,C1=CC(=CC3=C1\C(C2=CC=CC=C2N3)=C/CN(CC)CC)Cl 1188 | 1190,elfazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F 1189 | 1191,elopiprazole,1,C1=C(C2=C(C=C1)C=CO2)N5CCN(CC3=CC=C([NH]3)C4=CC=C(C=C4)F)CC5 1190 | 1192,eltoprazine,1,C1=C(C2=C(C=C1)OCCO2)N3CCNCC3 1191 | 1193,embutramide,1,C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC 1192 | 1194,enciprazine,1,C3=C(N2CCN(CC(COC1=CC(=C(OC)C(=C1)OC)OC)O)CC2)C(=CC=C3)OC 1193 | 1195,encyprate,1,C1=CC=CC=C1CN(C2CC2)C(OCC)=O 1194 | 1196,endixaprine,1,C3=C(C2=CC=C(N1CCC(O)CC1)N=N2)C(=CC(=C3)Cl)Cl 1195 | 1197,endomide,1,[C@@H]1([C@@H]([C@H]2C=C[C@@H]1C2)C(N(CC)CC)=O)C(N(CC)CC)=O 1196 | 1198,endrysone(endrisone),1,CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34 1197 | 1199,enilospirone,1,C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl 1198 | 1200,eptastigmine,1,[C@@]12(C3=C(N(C)[C@H]1N(C)CC2)C=CC(=C3)OC(NCCCCCCC)=O)C 1199 | 1201,erizepine,1,C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)N3C)CCN(CC4)C 1200 | 1202,etacepride,1,C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC 1201 | 1203,etamiphyllin,1,C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O 1202 | 1204,etasuline,1,C1=C(Cl)C=CC3=C1C(C2=CC=CC=C2)SC(=N3)NCC 1203 | 1205,etazepine,1,C1=CC=CC2=C1C(C3=C(N(C)C2=O)C=CC=C3)OCC 1204 | 1206,ethomoxane,1,[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-] 1205 | 1207,ethylene(ethene),1,C(C)Cl 1206 | 1208,ethyl-loflazepate,1,C=C 1207 | 1209,ethypicone,1,C(C1(C(C(=CNC1=O)C)=O)CC)C 1208 | 1210,eticyclidine,1,C2=C(C1(CCCCC1)NCC)C=CC=C2 1209 | 1211,etifoxine,1,[H+].C2=C1C(OC(=NC1=CC=C2Cl)NCC)(C3=CC=CC=C3)C.[Cl-] 1210 | 1212,etiracetam(levetiracetam),1,C(C(N1C(CCC1)=O)C(N)=O)C 1211 | 1213,etisulergine,1,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C 1212 | 1214,etodroxizine,1,C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O 1213 | 1215,etoperidone,1,C1=C(C=CC=C1N3CCN(CCCN2C(N(C(=N2)CC)CC)=O)CC3)Cl 1214 | 1216,etorphine,1,C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O 1215 | 1217,etoxadrol,1,C3=C(C2(OC(C1CCCCN1)CO2)CC)C=CC=C3 1216 | 1218,famciclovir,1,C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2 1217 | 1219,fantridone,1,C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3 1218 | 1220,fasiplon,1,C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C3=NOC(=N3)C 1219 | 1221,fasoracetam,1,[C@H]1(NC(=O)CC1)C(=O)N2CCCCC2 1220 | 1222,febarbamate,1,C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2 1221 | 1223,felbamate,1,C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1 1222 | 1224,femoxetine,1,C3=C(C2C(COC1=CC=C(OC)C=C1)CN(C)CC2)C=CC=C3 1223 | 1225,fenaperone,1,C1=CC(=CC=C1C(CCCN3CCN(C(OC2CCCCC2)=O)CC3)=O)F 1224 | 1226,fenbutrazate,1,C3=C(C1C(N(CCO1)CCOC(C(C2=CC=CC=C2)CC)=O)C)C=CC=C3 1225 | 1227,fencamfamin,1,C3=C(C1C(NCC)C2CC1CC2)C=CC=C3 1226 | 1228,fengabine,1,C2=C(\C(NCCCC)=C\1C=C(Cl)C=CC1=O)C(=CC=C2)Cl 1227 | 1229,fenharmane,1,C4=C3[NH]C1=C(CCNC1CC2=CC=CC=C2)C3=CC=C4 1228 | 1230,fenimide,1,C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2 1229 | 1231,fenmetozole,1,C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl 1230 | 1232,fenmetramide,1,C1=CC=CC=C1C2C(NC(=O)CO2)C 1231 | 1233,fenobam,1,C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl 1232 | 1234,fenozolone,1,C1=CC=CC=C1C2C(N=C(O2)NCC)=O 1233 | 1235,fenpentadiol,1,C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl 1234 | 1236,fepitrizol,1,C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO 1235 | 1237,fipexide,1,C1=C4C(=CC(=C1)CN3CCN(C(COC2=CC=C(Cl)C=C2)=O)CC3)OCO4 1236 | 1238,flerobuterol,1,C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F 1237 | 1239,florfenicol,1,[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O 1238 | 1240,fluacizine,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O 1239 | 1241,fluazacort,1,[C@@]34(F)C(C2C(C1(N=C(OC1C2)C)C(=O)COC(=O)C)(CC3O)C)CCC5=CC(=O)C=CC45C 1240 | 1242,flubanilate,1,CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F 1241 | 1243,flubepride,1,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O 1242 | 1244,flucloronide(fluclorolone-acetonide),1,[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C 1243 | 1245,fludrocortisone,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(CO)=O)O)C)O)F 1244 | 1246,fludrocortisone-acetate,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F 1245 | 1247,flumezapine,1,C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C 1246 | 1248,flumoxonide,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC 1247 | 1249,fluocinonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O 1248 | 1250,fluocortin,1,CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C 1249 | 1251,fluocortolone-caproate,1,CCCCCC(=O)OCC(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C 1250 | 1252,fluoresone,1,C1=CC(=CC=C1[S](CC)(=O)=O)F 1251 | 1253,fluorometholone-acetate,1,[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F 1252 | 1254,fluotracen,1,[C@@H]1(C3=C([C@H](C2=C1C=CC=C2)C)C=CC(=C3)C(F)(F)F)CCCN(C)C 1253 | 1255,fluoxetine,1,C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2 1254 | 1256,fluphenazine-enanthate,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4 1255 | 1257,flupimazine,1,C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F 1256 | 1258,fluprazine,1,C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F 1257 | 1259,fluspirilene,1,C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5 1258 | 1260,flutazolam,1,C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F 1259 | 1261,flutemazepam,1,CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23 1260 | 1262,fluticasone,1,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF 1261 | 1263,fluticasone-propionate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(CC)=O)C(SCF)=O 1262 | 1264,flutizenol,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(SC=C2)S3)CCCN4CCN(CCO)CC4 1263 | 1265,flutomidate,1,C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F 1264 | 1266,flutroline,1,C1=CC(=CC2=C1[N](C4=C2CN(CCCC(C3=CC=C(C=C3)F)O)CC4)C5=CC=C(F)C=C5)F 1265 | 1267,fluvastatin,1,[C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O 1266 | 1268,fluvoxamine,1,C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O 1267 | 1269,fluzinamide,1,C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F 1268 | 1270,folic-acid,1,[C@H](NC(C3=CC=C(NCC1=NC2=C(N=C1)NC(=NC2=O)N)C=C3)=O)(CCC(O)=O)C(O)=O 1269 | 1271,formocortal,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)C)(C)C)C(=O)COC(=O)C 1270 | 1272,fosazepam,1,C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl 1271 | 1273,fosenazide,1,C1=CC=CC=C1[P](C2=CC=CC=C2)(CC(NN)=O)=O 1272 | 1274,fosfomycin,1,[C@@H]1([P](O)(O)=O)[C@H](C)O1 1273 | 1275,fosphenytoin,1,C1=CC=CC=C1C3(C2=CC=CC=C2)C(N(CO[P](O)(O)=O)C(N3)=O)=O 1274 | 1276,ftormetazine,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(C)CC4)=O 1275 | 1277,ftorpropazine,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O 1276 | 1278,furomazine,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C4C(OCC4)=O)(O)CC5 1277 | 1279,fursultiamine,1,C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C 1278 | 1280,gaboxadol,1,O=C2C1=C(CNCC1)ON2 1279 | 1281,ganaxolone,1,[C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C 1280 | 1282,gedocarnil,1,C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O 1281 | 1283,gemazocine,1,C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC 1282 | 1284,gepirone,1,[H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-] 1283 | 1285,gevotroline,1,C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCCC4=CN=CC=C4 1284 | 1286,girisopam,1,C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC 1285 | 1287,halcinonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)CC1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CCl)=O 1286 | 1288,halocortolone,1,[C@H]23C(Cl)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](F)C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)C)C 1287 | 1289,halopemide,1,C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl 1288 | 1290,haloperidol-decanoate,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl 1289 | 1291,halopredone(halopredone-acetate),1,[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C 1290 | 1292,haloxazolam,1,C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F 1291 | 1293,hexapradol,1,C2=C(C(C1=CC=CC=C1)(C(CCCCC)N)O)C=CC=C2 1292 | 1294,homopipramol,1,C3=C2N(C1=CC=CC=C1C=CC2=CC=C3)CCCN4C=CN(CC=C4)CCO 1293 | 1295,homprenorphine,1,C1=CC(=C5C2=C1CC6C34C2(C(C(OC)(C(C3)C(CC)(C)O)C=C4)O5)CCN6CC7CC7)OC 1294 | 1296,hopantenic-acid,1,[C@H](C(NCCCC(O)=O)=O)(C(CO)(C)C)O 1295 | 1297,hydrocortamate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CN(CC)CC)=O)=O)O)C 1296 | 1298,hydrocortisone-aceponate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O 1297 | 1299,hydrocortisonecypionate(hydrocortisone-cipionate),1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C3)CC[C@]4(O)C(=O)COC(=O)CCC(O)=O)C.O 1298 | 1300,hydrocortisone-hemisuccinate,1,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO 1299 | 1301,hydrocortisone-valerate,1,CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45 1300 | 1302,hydromorphinol,1,[C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5 1301 | 1303,hydroxindasol,1,C1=C(O)C=CC2=C1C(=C(C)[N]2CC3=CC=C(OC)C=C3)CCN 1302 | 1304,ibrotamide,1,C(C(C(C)C)(C(N)=O)Br)C 1303 | 1305,iclazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CCOCC3CC3)=O)C4=CC=CC=C4 1304 | 1306,ifoxetine,1,[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O 1305 | 1307,ilepcimide,1,C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3 1306 | 1308,iloperidone,1,C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F 1307 | 1309,imiclopazine,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCN4C(N(C)CC4)=O)CC5 1308 | 1310,imidoline,1,C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl 1309 | 1311,imipraminoxide,1,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-] 1310 | 1312,indatraline,1,[C@@H]2(C1=CC=CC=C1[C@H](NC)C2)C3=CC=C(Cl)C(=C3)Cl.[H+].[Cl-] 1311 | 1313,indeloxazine,1,C2=C(C1=C(C=CC1)C=C2)OCC3CNCCO3 1312 | 1314,indomethacin(indometacin),1,C1=CC(=CC2=C1[N](C(=C2CC(O)=O)C)C(C3=CC=C(Cl)C=C3)=O)OC 1313 | 1315,indriline,1,C1=CC=CC3=C1C(C2=CC=CC=C2)(C=C3)CCN(C)C 1314 | 1316,iproclozide,1,C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl 1315 | 1317,iprozilamine,1,CSC1=C(N=C(N=C1N2CCN(C)CC2)NC(C)C)Cl 1316 | 1318,ipsapirone,1,[H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-] 1317 | 1319,isocarboxazid,1,C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O 1318 | 1320,isoflupredone,1,C(C(C1(CCC2C4C(C(CC12C)O)(F)C3(C=CC(C=C3CC4)=O)C)O)=O)O 1319 | 1321,isoflupredone-acetate,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F 1320 | 1322,itrocinonide,1,[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C 1321 | 1323,ivoqualine,1,[C@H]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)C=C 1322 | 1324,ketazocine,1,[C@H]12N(CC[C@](C1C)(C3=C(C2=O)C=CC(=C3)O)C)CC4CC4 1323 | 1325,ketazolam,1,C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2C)C(C=C(O3)C)=O)C4=CC=CC=C4 1324 | 1326,ketobemidone,1,C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O 1325 | 1327,lesopitron,1,C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3 1326 | 1328,levophenacylmorphan,1,C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5 1327 | 1329,linopirdine,1,C1=CC=CC2=C1C(C(N2C3=CC=CC=C3)=O)(CC4=CC=NC=C4)CC5=CC=NC=C5 1328 | 1330,lisuride,1,[C@@H]14C(=C[C@H](NC(N(CC)CC)=O)CN1C)C2=CC=CC3=C2C(=C[NH]3)C4 1329 | 1331,litracen,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC 1330 | 1332,lofendazam,1,C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3)=O 1331 | 1333,lofentanil,1,[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C 1332 | 1334,lofepramine,1,[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-] 1333 | 1335,lometraline,1,C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl 1334 | 1336,lopirazepam,1,C3=C(C1=NC(C(=O)NC2=C1N=C(Cl)C=C2)O)C(=CC=C3)Cl 1335 | 1337,loprazolam,1,C1=CC(=CC4=C1N2C(=NC(/C2=O)=C\N3CCN(C)CC3)CN=C4C5=C(C=CC=C5)Cl)[N+](=O)[O-] 1336 | 1338,loratadine,1,C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl 1337 | 1339,lormetazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl 1338 | 1340,lorpiprazole,1,[C@H]23C1=NN=C([N]1C[C@H]2CCC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F 1339 | 1341,lortalamine,1,[C@@]123OC4=C(C(C1CN(CC2)C)CC(=O)N3)C=C(Cl)C=C4 1340 | 1342,lorzafone,1,C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O 1341 | 1343,losigamone,1,C2=C(C(C1C(=CC(O1)=O)OC)O)C(=CC=C2)Cl 1342 | 1344,loteprednol(loteprednol-etabonate),1,CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl 1343 | 1345,loxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C 1344 | 1346,lufuradom,1,C1=CC(=CC2=C1C(=NCC(N2C)CNC(C3=COC=C3)=O)C4=CC=CC=C4)F 1345 | 1347,mazindol,1,C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O 1346 | 1348,mazipredone,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(CN5CCN(C)CC5)=O)O)C 1347 | 1349,mebanazine,1,C1=CC=CC=C1C(NN)C 1348 | 1350,mebutamate,1,C(C(C(CC)C)(COC(N)=O)C)OC(N)=O 1349 | 1351,meclonazepam,1,[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C 1350 | 1352,mecloralurea,1,CNC(NC(C(Cl)(Cl)Cl)O)=O 1351 | 1353,meclorisone(meclorisone-dibutyrate),1,[C@@]23(Cl)C(C1C([C@](O)([C@@H](C1)C)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C 1352 | 1354,medrysone,1,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)CC[C@]34C 1353 | 1355,mefexamide,1,[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-] 1354 | 1356,melitracen,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCN(C)C 1355 | 1357,melperone,1,C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F 1356 | 1358,memantine,1,CC12CC3(CC(C1)(CC(C2)C3)N)C 1357 | 1359,mephenoxalone,1,C1=C(C(=CC=C1)OC)OCC2CNC(O2)=O 1358 | 1360,meprotixol,1,C1=C(OC)C=CC3=C1C(C2=C(C=CC=C2)S3)(CCCN(C)C)O 1359 | 1361,mequitazine,1,C1=CC=CC2=C1SC5=C(N2CC3C4CCN(C3)CC4)C=CC=C5 1360 | 1362,mesulergine,1,[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C 1361 | 1363,metacetamol,1,C1=C(C=CC=C1O)NC(C)=O 1362 | 1364,metaglycodol,1,C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl 1363 | 1365,methapyrilene,1,C2=C(N(CC1=CC=CS1)CCN(C)C)N=CC=C2 1364 | 1366,metharbital,1,C(C1(C(NC(N(C1=O)C)=O)=O)CC)C 1365 | 1367,methitural,1,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC 1366 | 1368,methyldesorphine,1,C5=C3C1=C(OC4C12C(C(N(CC2)C)C3)CC=C4C)C(=C5)O 1367 | 1369,methyldihydromorphine,1,[C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O 1368 | 1370,methylprednisolone21hemisuccinate(methylprednisolone-hemisuccinate),1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O 1369 | 1371,metiapine,1,C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4 1370 | 1372,metofenazate,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCOC(C4=CC(=C(OC)C(=C4)OC)OC)=O)CC5 1371 | 1373,metopimazine,1,C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4 1372 | 1374,metopon,1,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5 1373 | 1375,metoserpate,1,C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC 1374 | 1376,metoxepin,1,C1=C(OC)C=CC3=C1C(=CC2=C(C=CC=C2)O3)N4CCN(C)CC4 1375 | 1377,metralindole,1,C1=C(OC)C=CC2=C1C4=C3[N]2CCN(C3=NCC4)C 1376 | 1378,mevastatin,1,[C@@H]23[C@@H](CC[C@@H]1C[C@H](CC(O1)=O)O)[C@H](C=CC2=CCC[C@@H]3OC([C@H](CC)C)=O)C 1377 | 1379,mexazolam,1,C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl 1378 | 1380,mezilamine,1,CSC2=C(N1CCN(C)CC1)N=C(NC)N=C2Cl 1379 | 1381,miconazole,1,C1=C(C=CC(=C1Cl)COC(C[N]2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl 1380 | 1382,midaflur,1,C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N 1381 | 1383,milacemide,1,C(NCC(N)=O)CCCC 1382 | 1384,milameline,1,CN1CC(=CCC1)\C=N\OC 1383 | 1385,minaprine,1,C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C 1384 | 1386,minaxolone,1,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@H]2N(C)C)CC[C@@H]4[C@@]3(C[C@H](OCC)[C@H](C4)O)C 1385 | 1387,mirisetron,1,[C@@H]45N([C@@H](CC(NC(=O)C1=CN(C2=C(C1=O)C=CC=C2)C3CCCCC3)C4)CC5)C 1386 | 1388,moclobemide,1,C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl 1387 | 1389,modafinil,1,C2=C(C(C1=CC=CC=C1)[S](CC(N)=O)=O)C=CC=C2 1388 | 1390,mometasone(mometasone-furoate),1,[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C 1389 | 1391,monometacrine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC 1390 | 1392,morsuximide,1,C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3 1391 | 1393,mosapramine,1,C1=C(Cl)C=CC5=C1N(CCCN4CCC3(N2C(CCCC2)NC3=O)CC4)C6=C(CC5)C=CC=C6 1392 | 1394,motrazepam,1,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3 1393 | 1395,moxadolen,1,[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3 1394 | 1396,moxiraprine,1,C(N1CCOCC1)CNC2=NNC(C=C2C)=C3C=CC(=O)C=C3 1395 | 1397,myrophine,1,[C@@]126C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OCC5=CC=CC=C5)OC(CCCCCCCCCCCCC)=O)N(CC6)C 1396 | 1398,nabazenil,1,C1=C(C(C(CCCCC)C)C)C=C(C2=C1OC(C3=C2CC(C)CC3)(C)C)OC(CCCN4CCCCCC4)=O 1397 | 1399,nabilone,1,[C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C 1398 | 1400,nafimidone,1,C2=C(C(C[N]1C=CN=C1)=O)C=CC3=CC=CC=C23 1399 | 1401,naflocort,1,[C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O 1400 | 1402,nalbuphine,1,OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56 1401 | 1403,nalmefene,1,[C@@]126C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=C)O)N(CC5CC5)CC6 1402 | 1404,nalmexone,1,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5 1403 | 1405,napactadine,1,C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-] 1404 | 1406,napamezole,1,C1=C2C(=CC=C1)CCC(=C2)CC3=NCNC3 1405 | 1407,naprodoxime,1,C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C 1406 | 1408,nefazodone,1,[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-] 1407 | 1409,nefiracetam,1,C1=CC=C(C(=C1C)NC(CN2C(CCC2)=O)=O)C 1408 | 1410,neflumozide,1,Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5 1409 | 1411,nialamide,1,C1=CN=CC=C1C(NNCCC(NCC2=CC=CC=C2)=O)=O 1410 | 1412,niaprazine,1,C1=CC(=CC=C1N3CCN(CCC(NC(C2=CC=CN=C2)=O)C)CC3)F 1411 | 1413,nicocortonide,1,[C@]125OC(O[C@@]([C@]1(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)(CC5)C(=O)COC(=O)C6=CC=NC=C6)\C=C/C 1412 | 1414,nicomorphine,1,[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7 1413 | 1415,nicopholine,1,C1=CC=NC=C1C(N2CCOCC2)=O 1414 | 1416,nicotinamide,1,C(C1=CN=CC=C1)(=O)N 1415 | 1417,nikethamide,1,C1=CC=NC=C1C(N(CC)CC)=O 1416 | 1418,nimetazepam,1,C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3 1417 | 1419,nisobamate,1,C(C(COC(N)=O)(C(CC)C)C)OC(NC(C)C)=O 1418 | 1420,nisoxetine,1,C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC 1419 | 1421,nitrafudam,1,NC(=N)c1ccc(o1)c2ccccc2N(=O)=O 1420 | 1422,nivazol(nivacortol),1,[C@H]12C([C@@](O)(CC1)C#C)(CC[C@H]3C2CCC4=CC5=C(CC34C)C=N[N]5C6=CC=C(F)C=C6)C 1421 | 1423,nomelidine,1,C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br 1422 | 1424,nomifensine,1,C1=CC=C(C3=C1C(C2=CC=CC=C2)CN(C)C3)N 1423 | 1425,nonapyrimine,1,C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC 1424 | 1426,norflurane,1,C(C(F)(F)F)F 1425 | 1427,norlevorphanol,1,C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4 1426 | 1428,normorphine,1,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O 1427 | 1429,nortetrazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3 1428 | 1430,noscapine,1,[C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O 1429 | 1431,noxiptiline,1,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C 1430 | 1432,nuclotixene,1,C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C\C4C5CCN(C4)CC5 1431 | 1433,ocaperidone,1,C1=CC(=CC2=C1C(=NO2)C5CCN(CCC3=C(N=C4N(C3=O)C=CC=C4C)C)CC5)F 1432 | 1434,ocinaplon,1,C1=N[N]3C(=C1C(C2=NC=CC=C2)=O)N=CC=C3C4=CC=NC=C4 1433 | 1435,octamoxin,1,C(C(NN)C)CCCCC 1434 | 1436,octriptyline,1,CNCCC=C3c1ccccc1C2CC2c4ccccc34 1435 | 1437,omiloxetine,1,[C@H]2([C@H](CN(CC(C1=CC=C(F)C=C1)=O)CC2)COC4=CC3=C(OCO3)C=C4)C5=CC=C(F)C=C5 1436 | 1438,oxaflozane,1,C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F 1437 | 1439,oxcarbazepine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O 1438 | 1440,oxifentorex,1,C1=CC=CC=C1C[N+](C(CC2=CC=CC=C2)C)(C)[O-] 1439 | 1441,oxiracetam,1,C(N1CC(O)CC1=O)C(N)=O 1440 | 1442,oxisopred,1,[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C 1441 | 1443,oxitriptan,1,C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N 1442 | 1444,oxitriptyline,1,CN(C)C(=O)COC2c1ccccc1CCc3ccccc23 1443 | 1445,pagoclone,1,C4=C3C(N(C1=CC=C2C(=N1)N=C(Cl)C=C2)C(=O)C3=CC=C4)CC(CCC(C)C)=O 1444 | 1446,panadiplon,1,C1=NC(=C3[N]1C2=C(C=CC=C2)N(C3=O)C(C)C)C4=NOC(=N4)C5CC5 1445 | 1447,panamesine,1,[C@H]5(CN3CCC(C2=CC1=C(OCO1)C=C2)(CC3)O)CN(C4=CC=C(OC)C=C4)C(O5)=O 1446 | 1448,pancopride,1,C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4 1447 | 1449,panuramine,1,C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4 1448 | 1450,paraldehyde,1,CC1OC(C)OC(O1)C 1449 | 1451,paramethasone-acetate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)C)C 1450 | 1452,pargyline,1,C1=CC=CC=C1CN(CC#C)C 1451 | 1453,paroxetine,1,[C@@H]3([C@H](COC1=CC=C2C(=C1)OCO2)CNCC3)C4=CC=C(C=C4)F 1452 | 1454,pazinaclone,1,C1=CC=CC2=C1C(N(C2=O)C3=NC4=C(C=C3)C=CC(=N4)Cl)CC(=O)N6CCC5(OCCO5)CC6 1453 | 1455,penfluridol,1,C4=C(C(CCCN1CCC(CC1)(C2=CC=C(C(=C2)C(F)(F)F)Cl)O)C3=CC=C(C=C3)F)C=CC(=C4)F 1454 | 1456,pentabamate,1,CC(C(C(OC(N)=O)C)C)OC(N)=O 1455 | 1457,pentamorphone,1,[C@]135[C@@]4([C@@H](CC2=C1C(=C(C=C2)O)O[C@H]3C(=O)C=C4)N(C)CC5)NCCCCC 1456 | 1458,penthrichloral,1,C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O 1457 | 1459,pentiapine,1,CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34 1458 | 1460,perafensine,1,C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4 1459 | 1461,perospirone,1,[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O 1460 | 1462,perphenazine,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CC4 1461 | 1463,petrichloral,1,C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O 1462 | 1464,phenacemide,1,C1=CC=CC=C1CC(NC(N)=O)=O 1463 | 1465,phenazocine,1,C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O 1464 | 1466,pheneturide,1,C1=CC=CC=C1C(C(NC(N)=O)=O)CC 1465 | 1467,phenmetrazine,1,C2=C(C1C(C)NCCO1)C=CC=C2 1466 | 1468,phenoxypropazine(fenoxypropazine),1,C1=C(OCC(NN)C)C=CC=C1 1467 | 1469,phensuximide,1,C1=CC=CC=C1C2C(N(C)C(C2)=O)=O 1468 | 1470,phenyl-salicylate,1,C1(=CC=CC=C1)OC2=CC=CC=C2C(=O)[O-] 1469 | 1471,phenytoin,1,C1=CC=CC=C1C3(C2=CC=CC=C2)NC(=O)NC3=O 1470 | 1472,phetharbital,1,C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O 1471 | 1473,piberaline,1,C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)N=CC=C3 1472 | 1474,picenadol,1,[C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC 1473 | 1475,pidolacetamol,1,[C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2 1474 | 1476,pipequaline,1,C2=C(C1=CC=CC=C1)N=C4C(=C2CCC3CCNCC3)C=CC=C4 1475 | 1477,piperacetazine,1,C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 1476 | 1478,piperilate(pipethanate),1,C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3 1477 | 1479,pipofezine,1,C2=C(N1CCN(C)CC1)N=NC3=C2N(C4=C(O3)C=CC=C4)C 1478 | 1480,pipotiazine-palmitate,1,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4 1479 | 1481,piquindone,1,[C@H]12C(C3=C(C[C@@H]1CCN(C2)C)[NH]C(=C3CC)C)=O 1480 | 1482,piracetam,1,C(N1C(CCC1)=O)C(N)=O 1481 | 1483,pirandamine,1,C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C 1482 | 1484,piriqualone,1,C1=CC=CC(=C1N2C(=NC3=C(C2=O)C=CC=C3)\C=C\C4=NC=CC=C4)C 1483 | 1485,piritramide,1,C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N 1484 | 1486,pirlindole,1,[N]14C3=C(C2=C1C=CC(=C2)C)CCCC3NCC4.[H+].[Cl-] 1485 | 1487,pivagabine,1,C(NC(C(C)(C)C)=O)CCC(O)=O 1486 | 1488,pivoxazepam,1,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3 1487 | 1489,pramiracetam,1,C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O 1488 | 1490,prazitone,1,C1=CC=CC=C1C3(CC2CCCCN2)C(NC(=O)NC3=O)=O 1489 | 1491,prednicarbate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O 1490 | 1492,prednisolamate,1,C(C(C4(C3(C(C2C(C1(C(=CC(=O)C=C1)CC2)C)C(C3)O)CC4)C)O)=O)OC(CN(CC)CC)=O 1491 | 1493,prednisolone-steaglate,1,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](C(COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)=O)(O)CC4)C 1492 | 1494,prednisolone-tebutate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CC(C)(C)C)=O)=O)O)C 1493 | 1495,prednylidene,1,C(C(C3(C(CC4C2CCC1=CC(C=CC1(C)C2C(CC34C)O)=O)=C)O)=O)O 1494 | 1496,pregabalin,1,[C@@H](CC(=O)O)(CC(C)C)CN 1495 | 1497,pregnenolone-succinate,1,C(C(OC4CC3=CCC2C1C(C(CC1)C(C)=O)(CCC2C3(CC4)C)C)=O)CC(O)=O 1496 | 1498,pridefine,1,[H+].C3=C(C(=C1CCN(C1)CC)C2=CC=CC=C2)C=CC=C3.[Cl-] 1497 | 1499,procarbazine,1,C1=CC(=CC=C1C(NC(C)C)=O)CNNC 1498 | 1500,procymate,1,C(C(C1CCCCC1)OC(N)=O)C 1499 | 1501,proflazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F 1500 | 1502,progabide,1,C2=C(\C(NCCCC(=O)N)=C/1C=C(F)C=CC1=O)C=CC(=C2)Cl 1501 | 1503,prolintane,1,C1=CC=CC=C1CC(N2CCCC2)CCC 1502 | 1504,promoxolane,1,C(C1OC(C(C)C)(C(C)C)OC1)O 1503 | 1505,propacetamol,1,C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O 1504 | 1506,propanidid,1,[CH2-][CH-]C 1505 | 1507,propizepine,1,C1=CC=CC2=C1N(C(C3=C(N2)N=CC=C3)=O)CC(N(C)C)C 1506 | 1508,propofol,1,C1=CC=C(C(=C1C(C)C)O)C(C)C 1507 | 1509,propyperone,1,C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F 1508 | 1510,prothixene,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C 1509 | 1511,proxibarbal,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)O 1510 | 1512,proxorphan,1,Oc5ccc4CC2C1CCOCC1(CCN2CC3CC3)c4c5 1511 | 1513,proxyphylline,1,C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O 1512 | 1514,psilocybine,1,C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O 1513 | 1515,pyridarone,1,C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3 1514 | 1516,pyritinol,1,C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C 1515 | 1517,quetiapine,1,C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4 1516 | 1518,quilostigmine,1,[C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C 1517 | 1519,quinagolide,1,C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O 1518 | 1520,ramciclane,1,C1=CC=CC=C1CC2(C3(C(C)(C)C(C2)CC3)C)OCCN(C)C 1519 | 1521,rasagiline,1,[C@@H]1(C2=C(CC1)C=CC=C2)NCC#C 1520 | 1522,reclazepam,1,C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl 1521 | 1523,remacemide,1,C1=CC=CC=C1C(CC2=CC=CC=C2)(NC(CN)=O)C 1522 | 1524,remifentanil,1,C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O 1523 | 1525,resocortol,1,CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C 1524 | 1526,retigabine,1,C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F 1525 | 1527,ricasetron,1,C3(NC(N1C2=C(C(C)(C)C1)C=CC=C2)=O)C[C@@H]4N(C)[C@H](C3)CC4 1526 | 1528,rilmazafone,1,C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O 1527 | 1529,rimcazole,1,CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4 1528 | 1530,rimexolone,1,[C@H]12[C@@]([C@](C(CC)=O)(C)[C@@H](C1)C)(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C 1529 | 1531,ripazepam,1,C1=CC=CC=C1C2=NCC(NC3=C2[N](N=C3C)CC)=O 1530 | 1532,rivastigmine,1,[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C 1531 | 1533,robalzotan,1,[C@@H]3(N(C1CCC1)C2CCC2)CC4=C(OC3)C(=CC=C4C(=O)N)F 1532 | 1534,rociclovir,1,C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2 1533 | 1535,rofelodine,1,C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3 1534 | 1536,rofleponide,1,[C@H]23[C@@]([C@@]1(O[C@@H](O[C@@H]1C2)CCC)C(=O)CO)(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C5=CC(=O)CC[C@]45C)C 1535 | 1537,rolicyprine,1,C3=C(C2C(NC(=O)C1NC(CC1)=O)C2)C=CC=C3 1536 | 1538,rolipram,1,C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3 1537 | 1539,romergoline,1,[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5 1538 | 1540,romifidine,1,C1=C(C(=C(C=C1)Br)NC2=NCCN2)F 1539 | 1541,ropinirole,1,C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC 1540 | 1542,roxoperone,1,C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F 1541 | 1543,sabcomeline,1,CON=C(C#N)C1CN2CCC1CC2 1542 | 1544,salicin,1,[C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO 1543 | 1545,salicylamide,1,C(C1=CC=CC=C1O)(=O)N 1544 | 1546,salsalate(salsalic-acid),1,C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O 1545 | 1547,sameridine,1,C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2 1546 | 1548,saripidem,1,C3=C(C1=C([N]2C(=N1)C=CC=C2)CN(C(CCC)=O)C)C=CC(=C3)Cl 1547 | 1549,savoxepin,1,N#Cc5ccc4Oc1ccccc1C2=C(CCN(CC2)CC3CCCC3)c4c5 1548 | 1550,selegiline,1,[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C 1549 | 1551,semorphone,1,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5 1550 | 1552,sertindole,1,C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5 1551 | 1553,setiptiline,1,C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4 1552 | 1554,sibopirdine,1,C1=CC=NC2=C1C(C3=C2N=CC=C3)(CC4=CC=NC=C4)CC5=CN=CC=C5.O 1553 | 1555,sibutramine,1,C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl 1554 | 1556,sifaprazine,1,C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3 1555 | 1557,simvastatin,1,[C@H]12[C@@H](OC(C(CC)(C)C)=O)C[C@@H](C)C=C1C=C[C@@H]([C@@H]2CC[C@@H]3C[C@H](CC(O3)=O)O)C 1556 | 1558,soretolide,1,C1=CC=C(C(=C1C)C(NC2=NOC(=C2)C)=O)C 1557 | 1559,spiperone,1,C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4 1558 | 1560,spiradoline,1,[C@]24(C[C@@H]([C@@H](N(C(CC1=CC(=C(Cl)C=C1)Cl)=O)C)CC2)N3CCCC3)CCCO4 1559 | 1561,spiramide,1,C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4 1560 | 1562,spirilene,1,C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4 1561 | 1563,spiroxepin,1,C1=CC=CC2=C1C4(C3=C(OC2)C=CC=C3)OC(CN(C)C)CO4 1562 | 1564,stacofylline,1,C(C1=NC2=C([N]1C)C(N(C)C(N2C)=O)=O)CCN3CCN(C(N(CC)CC)=O)CC3 1563 | 1565,stiripentol,1,C1=C2C(=CC=C1\C=C\C(C(C)(C)C)O)OCO2 1564 | 1566,suclofenide,1,C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl 1565 | 1567,sulfamethoxazole(tiabendazole),1,C1=CC(=CC=C1[S](NC2=NOC(=C2)C)(=O)=O)N 1566 | 1568,sulfonmethane,1,C([S](C(C)(C)[S](=O)(=O)CC)(=O)=O)C 1567 | 1569,sulmepride,1,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O 1568 | 1570,sulthiame(sultiame),1,C1=CC(=CC=C1N2[S](CCCC2)(=O)=O)[S](N)(=O)=O 1569 | 1571,sultopride,1,C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC 1570 | 1572,sumacetamol,1,[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC 1571 | 1573,sunepitron,1,O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1 1572 | 1574,suproclone,1,C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl 1573 | 1575,suriclone,1,C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl 1574 | 1576,suritozole,1,C1=C(C=CC=C1C2=NN(C)C(N2C)=S)F 1575 | 1577,taglutimide(biglumide),1,O=C3C1C(C2CCC1C2)C(=O)N3C4C(NC(=O)CC4)=O 1576 | 1578,talopram,1,C1=CC=CC3=C1C(C2=CC=CC=C2)(OC3(C)C)CCCNC 1577 | 1579,talsupram,1,C1=CC=CC3=C1C(C2=CC=CC=C2)(SC3(C)C)CCCNC 1578 | 1580,taltrimide,1,C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O 1579 | 1581,tameridone,1,C1=NC5=C([N]1CCN4CCC(C2=C[NH]C3=C2C=CC=C3)CC4)C(N(C)C(N5C)=O)=O 1580 | 1582,tametraline,1,CNC2CCC(c1ccccc1)c3ccccc23 1581 | 1583,tamitinol,1,C1=C(C(=C(O)C(=N1)C)CNCC)CSC 1582 | 1584,tamolarizine,1,C4=C(C(N2CCN(CC(C1=CC=C(C(=C1)OC)OC)O)CC2)C3=CC=CC=C3)C=CC=C4 1583 | 1585,tampramine,1,CN(C)CCCN2c1ccccc1C(=Nc3cccnc23)c4ccccc4 1584 | 1586,tandamine,1,C1=CC=CC2=C1C3=C([N]2CC)C(SCC3)(CCN(C)C)C 1585 | 1587,tandospirone,1,[C@H]13[C@H]([C@H]2C[C@@H]1CC2)C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(O)(C(=O)O)CC(=O)O)C(=O)O 1586 | 1588,taniplon,1,C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4 1587 | 1589,tasosartan,1,C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5 1588 | 1590,tazomeline,1,C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC 1589 | 1591,tefludazine,1,[C@@H]2(C3=C([C@H](C1=CC=C(C=C1)F)C2)C=CC(=C3)C(F)(F)F)N4CCN(CCO)CC4 1590 | 1592,teflutixol,1,C1=C(C(F)(F)F)C=CC3=C1C(C2=C(C=C(F)C=C2)S3)CCCN4CCN(CCO)CC4 1591 | 1593,tenilsetam,1,C2=C(C1C(NCCN1)=O)SC=C2 1592 | 1594,tepirindole,1,C3=C(C1=CCN(CCC)CC1)C2=CC(=CC=C2[NH]3)Cl 1593 | 1595,terguride,1,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C 1594 | 1596,tetrabarbital,1,C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C 1595 | 1597,tetrabenazine(tetrabenzine),1,C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC 1596 | 1598,tetrantoin,1,C1=CC=CC2=C1CC3(CC2)NC(=O)NC3=O 1597 | 1599,thalidomide,1,C1=CC=CC3=C1C(N(C2C(NC(=O)CC2)=O)C3=O)=O 1598 | 1600,thebacon,1,C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC 1599 | 1601,thialbarbital,1,C(C2(C1CCCC=C1)C(NC(=S)NC2=O)=O)C=C 1600 | 1602,thiamylal,1,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C 1601 | 1603,thiazesim(tiazesim),1,C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C 1602 | 1604,thiopropazate,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4 1603 | 1605,thioproperazine,1,C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C 1604 | 1606,thozalinone(tozalinone),1,C1=CC=CC=C1C2OC(=NC2=O)N(C)C 1605 | 1607,tiagabine,1,[C@@H]3(CN(CCC=C(C1=C(C=CS1)C)C2=C(C=CS2)C)CCC3)C(O)=O 1606 | 1608,tianeptine,1,C1=CC(=CC2=C1C(C3=C(N(C)[S]2(=O)=O)C=CC=C3)NCCCCCCC(O)=O)Cl 1607 | 1609,tienocarbine,1,C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4 1608 | 1610,tifemoxone,1,C2=C(OCC1OC(NCC1)=S)C=CC=C2 1609 | 1611,tilidine,1,[H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-] 1610 | 1612,timelotem,1,C1=C(F)C=CC2=C1N4C(CN=C2C3=CC=CS3)CN(C)CC4 1611 | 1613,timiperone,1,C1=CC=CC4=C1N(C3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=S 1612 | 1614,timirdine,1,C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N 1613 | 1615,timobesone-acetate,1,[C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C 1614 | 1616,tinidazole,1,C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-] 1615 | 1617,tiomergine,1,C5=C2C1=C([NH]C=C1CC4C2=CC(CSC3=NC=CC=C3)CN4C)C=C5 1616 | 1618,tioperidone,1,C4=C(N3CCN(CCCCN2C(C1=C(C=CC=C1)NC2=O)=O)CC3)C(=CC=C4)SCCC 1617 | 1619,tiospirone,1,C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5 1618 | 1620,tipredane,1,[C@]23([C@H]([C@H]1[C@]([C@@](SCC)(SC)CC1)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F 1619 | 1621,tisocromide,1,C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC 1620 | 1622,tixadil,1,C1=CC=CC=C1CC(C)NCCC3C2=C(C=CC=C2)SC4=C3C=CC=C4 1621 | 1623,tixocortol,1,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CS)=O)(O)CC4)C 1622 | 1624,tixocortol-pivalate,1,[C@@H]23[C@H]([C@H]1[C@]([C@](C(CSC(C(C)(C)C)=O)=O)(O)CC1)(C)C[C@@H]2O)CCC4=CC(=O)CC[C@]34C 1623 | 1625,tofenacin,1,C2=C(C(C1=CC=CC=C1)OCCNC)C(=CC=C2)C 1624 | 1626,tofisopam,1,C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC 1625 | 1627,toloxychlorinol,1,C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C 1626 | 1628,tolpiprazole,1,C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)C 1627 | 1629,tolquinzole,1,C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O 1628 | 1630,tolufazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](C3=CC=C(C)C=C3)(=O)=O)=O)C4=CC=CC=C4Cl 1629 | 1631,tonazocine,1,[C@]1([C@]2(C3=C(C[C@@H]1N(CC2)C)C=CC(=C3)O)C)(CCC(=O)CCCCC)C 1630 | 1632,topiramate,1,[C@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](N)(=O)=O 1631 | 1633,tracazolate,1,C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC 1632 | 1634,tralonide,1,[C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF 1633 | 1635,tramadol,1,[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-] 1634 | 1636,trebenzomine,1,C1=CC=CC2=C1CC(N(C)C)C(O2)C 1635 | 1637,trefentanil,1,[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-] 1636 | 1638,triamcinolone-benetonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O 1637 | 1639,triamcinolone-furetonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C6=CC7=C(O6)C=CC=C7)=O)=O 1638 | 1640,tribromoethanol,1,BrCC(O)(Br)Br 1639 | 1641,tricetamide,1,C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC 1640 | 1642,triclodazol,1,C3=C(C2(C1=CC=CC=C1)C(N(C(C(Cl)(Cl)Cl)O)CN2)=O)C=CC=C3 1641 | 1643,triclofos,1,O=[P](O)(OCC(Cl)(Cl)Cl)O 1642 | 1644,triclonide,1,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C 1643 | 1645,trimetrexate,1,C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N 1644 | 1646,trizoxime,1,C3=C2N(CC1=CC=CC=C1)C(=O)\C(NNC2=CC=C3)=C(\N)N=O 1645 | 1647,trocimine,1,C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC 1646 | 1648,tryptophan(l-tryptophan),1,N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O 1647 | 1649,uldazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=N2)NOCC=C)C3=CC=CC=C3Cl 1648 | 1650,umespirone,1,C4=C(N3CCN(CCCCN1C(C2C(C(C1=O)C(=O)N(C2=O)CCCC)(C)C)=O)CC3)C(=CC=C4)OC 1649 | 1651,urethane,1,NC(=O)OCC 1650 | 1652,valaciclovir,1,[C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C 1651 | 1653,valdipromide,1,C(C(C(N)=O)(CCC)CCC)CC 1652 | 1654,valganciclovir(RS790702),1,[C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C 1653 | 1655,valproatepivoxil,1,C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC 1654 | 1656,valtrate,1,[C@@]13([C@@H]2C(=C[C@@H]1OC(CC(C)C)=O)C(=CO[C@H]2OC(CC(C)C)=O)COC(C)=O)CO3 1655 | 1657,velnacrine,1,C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N 1656 | 1658,venlafaxine,1,C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC 1657 | 1659,veralipride,1,C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC 1658 | 1660,vigabatrin,1,C(C(C=C)N)CC(O)=O 1659 | 1661,viloxazine,1,C1=CC=CC(=C1OCC2CNCCO2)OCC 1660 | 1662,vinyl-ether,1,C(=C)OC=C 1661 | 1663,vitamine(alpha-tocopherol),1,[C@]2(OC1=C(C(=C(C(=C1CC2)C)O)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C 1662 | 1664,xaliproden,1,C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4 1663 | 1665,xanthiol,1,OCCCN4CCN(CCCC2c1ccccc1Sc3ccc(Cl)cc23)CC4 1664 | 1666,xorphanol,1,[C@]135[C@H]([C@H](N(CC1)CC2CCC2)CC4=C3C=C(O)C=C4)[C@H](CC(C5)=C)C 1665 | 1667,xylazine,1,C1=C(C(=C(C=C1)C)NC2=NCCCS2)C 1666 | 1668,zafuleptine,1,C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F 1667 | 1669,zalospirone,1,[C@H]14[C@H]([C@@H]2[C@@H]3[C@H]([C@H]1C=C2)C=C3)C(=O)N(C4=O)CCCCN6CCN(C5=NC=CC=N5)CC6 1668 | 1670,zetidoline,1,C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl 1669 | 1671,ziprasidone,1,C1=CC=CC2=C1C(=NS2)N5CCN(CCC4=CC3=C(NC(C3)=O)C=C4Cl)CC5 1670 | 1672,zolazepam,1,C1=CC=CC(=C1C2=NCC(N(C3=C2C(=N[N]3C)C)C)=O)F 1671 | 1673,zoloperone,1,C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F 1672 | 1674,zoniclezole,1,C1=C(Cl)C=CC2=C1C(=NO2)C([N]3C=CN=C3)C 1673 | 1675,zopiclone,1,C1=CC(=CN=C1N2C(C3=C(C2=O)N=CC=N3)OC(N4CCN(C)CC4)=O)Cl 1674 | 1676,zotepine,1,C1=C(Cl)C=CC2=C1C(=CC3=C(S2)C=CC=C3)OCCN(C)C 1675 | 1677,zylofuramine,1,[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC 1676 | 1678,aceprometazine,1,C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C 1677 | 1679,adinazolam,1,C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl 1678 | 1680,albutoin,1,C(N1C(C(CC(C)C)NC1=S)=O)C=C 1679 | 1681,alclometasone,1,[C@H]24[C@H]1[C@@]([C@](O)([C@@H](C1)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]3(C(=CC(=O)C=C3)C[C@H]4Cl)C)C 1680 | 1682,aletamine(alfetamine),1,C1=C(CC(CC=C)N)C=CC=C1 1681 | 1683,algestone,1,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C 1682 | 1684,alimemazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C 1683 | 1685,alpertine,1,C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC 1684 | 1686,alphaprodine(betaprodine),1,C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2 1685 | 1687,alpidem,1,C3=C(C1=C([N]2C(=N1)C=CC(=C2)Cl)CC(N(CCC)CCC)=O)C=CC(=C3)Cl 1686 | 1688,amebucort,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O 1687 | 1689,amedalin,1,CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23 1688 | 1690,amfonelic-acid,1,C1=CC(=NC2=C1C(C(=CN2CC)C(O)=O)=O)CC3=CC=CC=C3 1689 | 1691,amiflamine,1,[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C 1690 | 1692,aminoglutethimide,1,C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N 1691 | 1693,aminopromazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C 1692 | 1694,amiperone,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl 1693 | 1695,amoxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4 1694 | 1696,anisopirol,1,C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)O)CC2)C(=CC=C3)OC 1695 | 1697,aptazapine,1,[N]12C(=CC=C1)C4N(C3=C(C2)C=CC=C3)CCN(C4)C.O=C(O)\C=C/C(=O)O 1696 | 1698,arfendazam,1,C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3C(OCC)=O)=O 1697 | 1699,asimadoline,1,[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O 1698 | 1700,atibeprone,1,C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C 1699 | 1701,atropine(hyoscyamine),1,C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO 1700 | 1702,bazinaprine,1,C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C#N 1701 | 1703,beclomethasonedipropionate(beclometasone-dipropionate),1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O 1702 | 1704,befuraline,1,C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4 1703 | 1705,beloxepin,1,[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O 1704 | 1706,benmoxin,1,C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2 1705 | 1707,benzobarbital,1,C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC 1706 | 1708,benzoclidine,1,C3=C(C(OC1C2CCN(C1)CC2)=O)C=CC=C3 1707 | 1709,benzoctamine,1,C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4 1708 | 1710,benzphetamine(benzfetamine),1,C1=CC(=CC=C1)CC(N(C)CC2=CC=CC=C2)C 1709 | 1711,besipirdine,1,[H+].C1=CC3=C([N]1N(C2=CC=NC=C2)CCC)C=CC=C3.[Cl-] 1710 | 1712,betamethadol,1,C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2 1711 | 1713,betamethasone-acetate(dexamethasone-acetate),1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C(C)C)=O 1712 | 1714,betamethasone-dipropionate(dexamethasone-dipropionate),1,[C@H]34[C@H]2[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@@H](O)C[C@@]3([C@](C(COC(C)=O)=O)(O)[C@H](C4)C)C)F 1713 | 1715,betamethasone-valerate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O 1714 | 1716,bifemelane,1,[H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-] 1715 | 1717,binedaline,1,C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3 1716 | 1718,brallobarbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br 1717 | 1719,brifentanil,1,[C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C 1718 | 1720,brofaromine,1,C2=C(C1CCNCC1)OC3=C2C=C(OC)C=C3Br 1719 | 1721,bromamid,1,C1=CC(=CC=C1NCCC(N(C)C)=O)Br 1720 | 1722,bromodiphenhydramine(bromazine),1,C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br 1721 | 1723,bromopride,1,C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N 1722 | 1724,bromperidol-decanoate,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br 1723 | 1725,budesonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(O5)CCC)C)C(CO)=O 1724 | 1726,budipine,1,C1=CC=CC=C1C3(C2=CC=CC=C2)CCN(C(C)(C)C)CC3 1725 | 1727,bufenadrine,1,C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C 1726 | 1728,buspirone,1,C1=NC(=NC=C1)N4CCN(CCCCN2C(CC3(CC2=O)CCCC3)=O)CC4 1727 | 1729,butalbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C 1728 | 1730,butamoxane,1,C1=CC=CC2=C1OC(CNCCCC)CO2 1729 | 1731,butriptyline,1,C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C 1730 | 1732,carbenzide,1,C1=CC=CC=C1C(NNC(OCC)=O)C 1731 | 1733,carbocloral,1,C(OC(NC(C(Cl)(Cl)Cl)O)=O)C 1732 | 1734,carbromal,1,C(C(C(NC(N)=O)=O)(CC)Br)C 1733 | 1735,carfentanil,1,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O 1734 | 1736,carpipramine,1,C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 1735 | 1737,carvotroline,1,C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCC4=CC=NC=C4 1736 | 1738,cericlamine,1,[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-] 1737 | 1739,chlorcyclizine,1,C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl 1738 | 1740,chlorobutanol,1,ClC(CCC)O 1739 | 1741,chloroprednisone,1,[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C 1740 | 1742,chloroserpidine,1,[C@@H]36C2=C(C1=CC(=CC=C1[NH]2)Cl)CCN3C[C@H]5C[C@@H](OC(C4=CC(=C(C(=C4)OC)OC)OC)=O)[C@@H]([C@H]([C@H]5C6)C(OC)=O)OC 1741 | 1743,chlorphenesin-carbamate,1,C1=CC(=CC=C1OCC(COC(N)=O)O)Cl 1742 | 1744,chlorphenoxamine,1,C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl 1743 | 1745,chlorthenoxazine,1,C1=C2C(=CC=C1)OC(CCCl)NC2=O 1744 | 1746,cianopramine,1,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C 1745 | 1747,ciclazindol,1,C1=CC=CC2=C1C(C3=NCCCN23)(C4=CC=CC(=C4)Cl)O 1746 | 1748,ciclopramine,1,C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4 1747 | 1749,cidoxepin,1,CN(C)CCC=C2c1ccccc1COc3ccccc23 1748 | 1750,ciladopa,1,[C@@H](CN2CCN(C1=CC=CC=CC1=O)CC2)(C3=CC(=C(OC)C=C3)OC)O 1749 | 1751,cinfenine,1,C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C 1750 | 1752,cinitapride,1,C1=C(C(=CC(=C1[N+](=O)[O-])N)OCC)C(NC3CCN(CC2CCC=CC2)CC3)=O 1751 | 1753,cinperene,1,C1=CC=CC=C1C4(C3CCN(C\C=C\C2=CC=CC=C2)CC3)C(NC(=O)CC4)=O 1752 | 1754,cinromide,1,C1=C(C=CC=C1Br)\C=C\C(NCC)=O 1753 | 1755,cintriamide(cintramide),1,C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC 1754 | 1756,cinuperone,1,C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)N=CC4=CC=CC=C34 1755 | 1757,citalopram,1,C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N 1756 | 1758,citenamide,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)C=C3)C(N)=O 1757 | 1759,clazolam,1,C1=C(Cl)C=CC4=C1C3C2=CC=CC=C2CCN3CC(=O)N4C 1758 | 1760,clemeprol,1,C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl 1759 | 1761,climazolam,1,C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl 1760 | 1762,clobetasol,1,[C@@]23(F)C(C1C([C@](O)(C(C1)C)C(=O)CCl)(CC2O)C)CCC4=CC(=O)C=CC34C 1761 | 1763,clobetasol-propionate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(CC)=O)C(CCl)=O 1762 | 1764,clofexamide,1,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl 1763 | 1765,clomacran,1,C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C 1764 | 1766,clopipazan,1,CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34 1765 | 1767,clothiapine(clotiapine),1,C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C 1766 | 1768,clovoxamine,1,C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl 1767 | 1769,cloxazolam,1,C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4 1768 | 1770,cloxypendyl,1,C1=C(Cl)C=NC2=C1SC4=C(N2CCCN3CCN(CCO)CC3)C=CC=C4 1769 | 1771,cormethasoneacetate(cormetasone-acetate),1,CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O 1770 | 1772,cropropamide,1,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C 1771 | 1773,cyamemazine,1,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C 1772 | 1774,cyclazodone,1,C3=C(C1OC(=NC1=O)NC2CC2)C=CC=C3 1773 | 1775,cypenamine,1,C2=C(C1C(CCC1)N)C=CC=C2 1774 | 1776,cyprazepam,1,C4=C(C2=C3C(=NC(=NCC1CC1)CN2O)C=CC(=C3)Cl)C=CC=C4 1775 | 1777,dabelotine,1,C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C 1776 | 1778,daledalin,1,C1=CC=CC3=C1N(C2=CC=CC=C2)CC3(CCCNC)C 1777 | 1779,damotepine,1,C1=CC=CC3=C1SC2=C(C=CC=C2)C=C3CN(C)C 1778 | 1780,danitracen,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4 1779 | 1781,dapoxetine,1,[C@H](CCOC1=CC=CC2=CC=CC=C12)(C3=CC=CC=C3)N(C)C 1780 | 1782,darvon(dextropropoxypheneandlevopropoxyphene),1,[C@](OC(=O)CC)([C@@H](CN(C)C)C)(CC1=CC=CC=C1)C2=CC=CC=C2.[H+].[Cl-] 1781 | 1783,dazepinil,1,CN2C(Cc1ccccc1N=C2C)c3ccccc3 1782 | 1784,declenperone,1,C1=CC=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4 1783 | 1785,deflazacort,1,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(=N5)C)C)C(COC(C)=O)=O 1784 | 1786,delergotrile,1,[C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N 1785 | 1787,delorazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl 1786 | 1788,demexiptiline,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC 1787 | 1789,denzimol,1,C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3 1788 | 1790,depramine,1,C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C 1789 | 1791,desflurane,1,O(C(C(F)(F)F)F)C(F)F 1790 | 1792,desomorphine,1,C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O 1791 | 1793,dexclamol,1,[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5 1792 | 1794,dextromoramide(levomoramideandracemoramide),1,C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4 1793 | 1795,dextrorphan,1,[C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4 1794 | 1796,dezinamide,1,C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F 1795 | 1797,dezocine,1,CC13CCCCCC(Cc2ccc(O)cc12)C3N 1796 | 1798,diacetylnalorphine,1,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O 1797 | 1799,dibenzepin,1,C1=CC=CC2=C1N(C(C3=C(N2C)C=CC=C3)=O)CCN(C)C 1798 | 1800,dicarbine,1,C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3 1799 | 1801,dichlormezanone,1,C2=C(C1[S](CCC(N1C)=O)(=O)=O)C=CC(=C2Cl)Cl 1800 | 1802,diclofensine,1,C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC 1801 | 1803,diethazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC 1802 | 1804,difencloxazine,1,Clc1ccc(cc1)C(OCCN2CCOCC2)c3ccccc3 1803 | 1805,diflorasone-diacetate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C)=O 1804 | 1806,difluprednate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O 1805 | 1807,dimemorfan,1,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4 1806 | 1808,dimeprozan,1,C3=CC1=C(C(/C2=C(O1)C=CC=C2)=C/CCN(C)C)C=C3OC 1807 | 1809,dimesone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F 1808 | 1810,dimetacrine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C 1809 | 1811,dinazafone,1,C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O 1810 | 1812,doliracetam,1,C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3 1811 | 1813,dosulepin,1,[H+].C3=C2\C(C1=CC=CC=C1SCC2=CC=C3)=C\CCN(C)C.[Cl-] 1812 | 1814,doxefazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F 1813 | 1815,doxenitoin,1,C3=C(C2(C1=CC=CC=C1)C(NCN2)=O)C=CC=C3 1814 | 1816,doxibetasol,1,[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C 1815 | 1817,drocinonide,1,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5C4(CCC(=O)C5)C)C 1816 | 1818,dulozafone,1,C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O 1817 | 1819,enpiprazole,1,C1=CC=CC(=C1N3CCN(CCC2=C[N](C)N=C2)CC3)Cl 1818 | 1820,enprazepine,1,C1=CC=CC2=C1N(CC3=C(C2=C)C=CC=C3)CCCN(C)C 1819 | 1821,eprobemide,1,C1=CC(=CC=C1C(NCCCN2CCOCC2)=O)Cl 1820 | 1822,eptazocine,1,C1=C(O)C=CC3=C1C2(CC(CN(CC2)C)C3)C 1821 | 1823,eterobarb,1,C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2 1822 | 1824,ethotoin,1,C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O 1823 | 1825,ethyl-chloride,1,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F 1824 | 1826,etizolam,1,C1=C(SC2=C1C(=NCC3=NN=C([N]23)C)C4=CC=CC=C4Cl)CC 1825 | 1827,etrabamine,1,C2=NC1=C(CC(NC)CC1)S2 1826 | 1828,etryptamine,1,C1=CC=CC2=C1C(=C[NH]2)CC(CC)N 1827 | 1829,fenaclon,1,C1=CC=CC=C1CCNC(CCCl)=O 1828 | 1830,fenadiazole,1,O=C2\C(=C1\OC=NN1)C=CC=C2 1829 | 1831,fezolamine,1,C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3 1830 | 1832,fletazepam,1,C1=C(Cl)C=CC2=C1C(=NCCN2CC(F)(F)F)C3=CC=CC=C3F 1831 | 1833,fluanisone,1,C1=CC=CC(=C1N3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)OC 1832 | 1834,flucindol,1,CN(C)C3CCc2[nH]c1c(F)cc(F)cc1c2C3 1833 | 1835,fluciprazine,1,C1=CC(=CC=C1N3CCN(CC(O)COC2(CCCCC2)C#C)CC3)F 1834 | 1836,fludiazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F 1835 | 1837,flumethasone(flumetasoneanddiflorasone),1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@]4(C(CO)=O)O)C)O)F 1836 | 1838,flumethasone21pivalate(flumetasone-pivalate),1,[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O 1837 | 1839,flunisolide,1,[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O 1838 | 1840,flunisolide-acetate,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@H]4C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)COC(=O)C 1839 | 1841,fluocinolone,1,[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F 1840 | 1842,fluocinolone-acetonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O 1841 | 1843,fluocortin-butyl,1,[C@H]24[C@H]1[C@@]([C@@H](C(C(OCCCC)=O)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C 1842 | 1844,fluocortolone,1,[C@H]24[C@H]1[C@@]([C@@H](C(CO)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C 1843 | 1845,fluorometholone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(C)=O)(O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F 1844 | 1846,fluperlapine,1,C1=CC=CC3=C1C(=NC2=C(C=CC(=C2)F)C3)N4CCN(C)CC4 1845 | 1847,fluperolone(fluperolone-acetate),1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C([C@@H](OC(C)=O)C)=O)O)C)O)F 1846 | 1848,fluprednidene,1,[C@]34([C@H]([C@H]2[C@@]([C@@]1(C(=CC(C=C1)=O)CC2)C)(C(C3)O)F)CC([C@@]4(C(=O)CO)O)=C)C 1847 | 1849,fluprednisolone,1,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C 1848 | 1850,fluprednisolone-valerate,1,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)C=C1)C(F)C2)C)C(O)C3)CC4)C)C(=O)CO 1849 | 1851,fluradoline,1,C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3 1850 | 1852,flurandrenolide(fludroxycortide),1,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O 1851 | 1853,fluspiperone,1,C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F 1852 | 1854,flutoprazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F 1853 | 1855,furfenorex,1,C1=CC=CC=C1CC(N(CC2=CC=CO2)C)C 1854 | 1856,galantamine,1,[C@]234C1=C(C=CC(=C1O[C@H]2C[C@@H](O)C=C3)OC)CN(CC4)C 1855 | 1857,gamfexine,1,C2=C(C(C1CCCCC1)CCN(C)C)C=CC=C2 1856 | 1858,guanoxyfen,1,NC(=N)NCCCOc1ccccc1 1857 | 1859,halazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2CC(F)(F)F)C3=CC=CC=C3 1858 | 1860,halometasone,1,[C@H]23[C@@]([C@@]1(C(=CC(C(=C1)Cl)=O)[C@H](C2)F)C)([C@H](C[C@]4(C3C[C@H]([C@@]4(C(CO)=O)O)C)C)O)F 1859 | 1861,heptabarb,1,C(C2(C1=CCCCCC1)C(NC(=O)NC2=O)=O)C 1860 | 1862,hepzidine,1,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)OC4CCN(C)CC4 1861 | 1863,homochlorcyclizine,1,C1=CC(=CC=C1C(N2CCN(C)CCC2)C3=CC=CC=C3)Cl 1862 | 1864,homofenazine(homophenazine),1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4 1863 | 1865,hydrocortisone-acetate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C 1864 | 1866,hydrocortisone-buteprate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(CCC)=O 1865 | 1867,hydrocortisone-butyrate,1,[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(OC(CCC)=O)C(CO)=O 1866 | 1868,hydromorphone,1,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5 1867 | 1869,hydroxypethidine,1,C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O 1868 | 1870,icometasone-enbutate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@H]4C)C)(C(COC(C)=O)=O)OC(CCC)=O 1869 | 1871,iminophenimide,1,C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2 1870 | 1872,indalpine,1,C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3 1871 | 1873,intriptyline,1,CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23 1872 | 1874,iprindole,1,C1=CC=CC3=C1C2=C(CCCCCC2)[N]3CCCN(C)C 1873 | 1875,iproniazid,1,C1=CN=CC=C1C(NNC(C)C)=O 1874 | 1876,isomethadone,1,C1=CC=CC=C1C(C2=CC=CC=C2)(C(CN(C)C)C)C(CC)=O 1875 | 1877,isoprednidene,1,[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO 1876 | 1878,isothamine(profenamine),1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C 1877 | 1879,ketipramine(ketimipramine),1,C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C 1878 | 1880,ketorfanol,1,[C@]235[C@H]([C@H](N(CC1CC1)CC2)CC4=C3C(=CC=C4)O)CCC(C5)=O 1879 | 1881,levodopa,1,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N 1880 | 1882,levomepromazine,1,[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C 1881 | 1883,levoprotiline(oxaprotiline),1,C13(C4=C(C(C2=C1C=CC=C2)CC3)C=CC=C4)C[C@H](CNC)O 1882 | 1884,lirequinil,1,[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC 1883 | 1885,litoxetine,1,C2=C(COC1CCNCC1)C=CC3=C2C=CC=C3 1884 | 1886,lobeline,1,C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3 1885 | 1887,lodaxaprine,1,C1=CC(=NN=C1C2=C(Cl)C=CC=C2)N3CCC(O)CC3 1886 | 1888,lorcinadol,1,C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl 1887 | 1889,loreclezole,1,C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl 1888 | 1890,losindole,1,[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4 1889 | 1891,maroxepin,1,C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)O3)CCN(CC4)C 1890 | 1892,mazapertine,1,C3=C(CN2CCN(C1=C(OC(C)C)C=CC=C1)CC2)C=CC=C3C(=O)N4CCCCC4.C(C(=O)O)CC(=O)O 1891 | 1893,medifoxamine,1,C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2 1892 | 1894,mefeclorazine,1,C1=CC(=CC(=C1OC)OC)CCN2CCN(CC2)C3=CC(=CC=C3)Cl 1893 | 1895,menitrazepam,1,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3 1894 | 1896,mephenytoin,1,C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2 1895 | 1897,mephobarbital(methylphenobarbital),1,C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2 1896 | 1898,mepiprazole,1,C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl 1897 | 1899,meprednisone,1,[C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C 1898 | 1900,metaclazepam,1,C1=C(Br)C=CC2=C1C(=NCC(N2C)COC)C3=CC=CC=C3Cl 1899 | 1901,metamfepramone,1,C1=CC=CC(=C1)C(=O)C(C)N(C)C 1900 | 1902,metapramine,1,C1=CC=CC2=C1C(CC3=C(N2C)C=CC=C3)NC 1901 | 1903,metaxalone,1,C1=C(C=C(C=C1OCC2CNC(O2)=O)C)C 1902 | 1904,metazocine,1,C1=CC(=CC2=C1CC3C(C2(CCN3C)C)C)O 1903 | 1905,metetoin,1,C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC 1904 | 1906,methadone(levomethadone),1,C1=CC=CC=C1C(C2=CC=CC=C2)(C(CC)=O)CC(N(C)C)C 1905 | 1907,methastyridone,1,C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O 1906 | 1908,methiomeprazine(levometiomeprazine),1,C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C 1907 | 1909,methsuximide(mesuximide),1,C2=C(C1(C(N(C)C(C1)=O)=O)C)C=CC=C2 1908 | 1910,methylprednisolone,1,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C 1909 | 1911,methylprednisolone-aceponate,1,[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C 1910 | 1912,methylprednisolone-acetate,1,[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C 1911 | 1913,metitepine(methiothepin),1,C1=C(SC)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 1912 | 1914,metomidate,1,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(=O)OC 1913 | 1915,mezepine,1,C1=CC=CC2=C1N(CC3=C(C2)C=CC=C3)CCCNC 1914 | 1916,midazolam(midazolammaleate),1,C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl 1915 | 1917,milenperone,1,C1=CC(=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4)Cl 1916 | 1918,milipertine,1,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC 1917 | 1919,milnacipran,1,[C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-] 1918 | 1920,mindoperone,1,C1=CC(=CC2=C1C(=C([NH]2)C)C4CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)OC 1919 | 1921,mirfentanil,1,C1=NC=CN=C1N(C3CCN(CCC2=CC=CC=C2)CC3)C(C4=CC=CO4)=O 1920 | 1922,modaline,1,C1=CN=C(C(=N1)N2CCCCC2)C 1921 | 1923,mofegiline,1,C1=C(CC\C(CN)=C/F)C=CC(=C1)F 1922 | 1924,molindone,1,C(C1=C(C)[NH]C3=C1C(C(CN2CCOCC2)CC3)=O)C 1923 | 1925,nafenodone(dexnafenodone),1,[C@]3(C1=CC=CC=C1)(C(C2=C(C=CC=C2)CC3)=O)CCN(C)C 1924 | 1926,napitane,1,C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5 1925 | 1927,naranol,1,C1=C4C(=C2C(=C1)C=CC=C2)CC3CN(C)CC(C3(O4)O)C 1926 | 1928,nealbarbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C 1927 | 1929,nebracetam,1,C1=CC=CC=C1CN2C(CC(C2)CN)=O 1928 | 1930,nefopam,1,C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C 1929 | 1931,nemonapride,1,[C@H]2(NC(=O)C1=C(OC)C=C(NC)C(=C1)Cl)[C@H](N(CC2)CC3=CC=CC=C3)C 1930 | 1932,nerisopam,1,C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3 1931 | 1933,nicodicodine,1,C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC 1932 | 1934,nonaperone,1,C1=CC(=CC=C1C(CCCN2CC3CCC(C2)CC3)=O)F 1933 | 1935,norcodeine,1,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC 1934 | 1936,normethadone,1,C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2 1935 | 1937,ocfentanil,1,C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F 1936 | 1938,odapipam,1,[C@@H]4(C1=CC=CC2=C1OCC2)C3=CC(=C(Cl)C=C3CCN(C4)C)O.CC(=O)O 1937 | 1939,olanzapine,1,C1=C3C(=CC=C1)N=C2SC(=CC2=C(N3)N4CCN(CC4)C)C 1938 | 1940,opipramol,1,C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN4CCN(CCO)CC4 1939 | 1941,oxanamide,1,O1CCCCC1C(=O)N 1940 | 1942,oxazolam,1,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4 1941 | 1943,oxilorphan,1,[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O 1942 | 1944,oxomemazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)[S]3(=O)=O)CC(CN(C)C)C 1943 | 1945,oxypertine,1,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC 1944 | 1946,oxyridazine,1,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C 1945 | 1947,paracetamol(acetaminophen),1,N(C(=O)C)C1=CC=C(O)C=C1 1946 | 1948,paramethadione,1,C(C)C1(C)C(=O)N(C(O1)=O)C 1947 | 1949,paramethasone,1,[C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C 1948 | 1950,parapropamol,1,C1=C(NC(CC)=O)C=CC(=C1)O 1949 | 1951,paraxazone,1,C1=CC=CC2=C1N(C(CO2)=O)CC(N)=O 1950 | 1952,penciclovir,1,C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N 1951 | 1953,pentamoxane,1,CC(C)CCNCC2COc1ccccc1O2 1952 | 1954,pentylenetetrazole(pentetrazol),1,C2C1=NN=N[N]1CCCC2 1953 | 1955,periciazine,1,C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N 1954 | 1956,perimetazine,1,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C 1955 | 1957,perisoxal,1,C2=C(C1=CC=CC=C1)ON=C2C(CN3CCCCC3)O 1956 | 1958,phacetoperane,1,CC(=O)OC(C1CCCCN1)c2ccccc2 1957 | 1959,phenaglycodol,1,C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl 1958 | 1960,phendimetrazine,1,[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C 1959 | 1961,phenelzine,1,[Cl].C1=CC=CC=C1CCNN 1960 | 1962,pheniprazine,1,C1=CC=CC=C1CC(NN)C 1961 | 1963,phenomorphan,1,C1=C(O)C=CC4=C1C35C(C(N(CCC2=CC=CC=C2)CC3)C4)CCCC5 1962 | 1964,pimethixene,1,C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=C4CCN(C)CC4 1963 | 1965,piminodine,1,C3=C(C1(C(OCC)=O)CCN(CC1)CCCNC2=CC=CC=C2)C=CC=C3 1964 | 1966,pinazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3 1965 | 1967,pipotiazine,1,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 1966 | 1968,pipradrol,1,C1=C(C=CC=C1)C(C2=CC=CC=C2)(C3NCCCC3)O 1967 | 1969,piribedil,1,C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4 1968 | 1970,pizotifen,1,C1=CSC2=C1C(C3=C(CC2)C=CC=C3)=C4CCN(CC4)C 1969 | 1971,prazepine,1,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C 1970 | 1972,prednisolone-acetate,1,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C 1971 | 1973,prednisolone-hemisuccinate,1,[C@]14([C@@](C(=O)COC(CCC(=O)[O-])=O)(CC[C@H]1[C@@H]3CCC2=CC(C=C[C@@]2([C@H]3[C@H](C4)O)C)=O)O)C.[Na+] 1972 | 1974,prednival,1,C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO 1973 | 1975,premazepam,1,C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 1974 | 1976,prideperone,1,C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O 1975 | 1977,procinonide,1,[C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C 1976 | 1978,profexalone,1,C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O 1977 | 1979,promethazine,1,C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C 1978 | 1980,propoxate,1,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O 1979 | 1981,prosulpride,1,C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC 1980 | 1982,prothipendyl,1,C1=CC=CC2=C1N(C3=C(S2)C=CC=N3)CCCN(C)C 1981 | 1983,pyrithyldione,1,C(C1(C(C=CNC1=O)=O)CC)C 1982 | 1984,pyrovalerone,1,C2=C(C(C(N1CCCC1)CCC)=O)C=CC(=C2)C 1983 | 1985,quinupramine,1,C1=CC=CC4=C1N(C2C3CCN(C2)CC3)C5=C(CC4)C=CC=C5 1984 | 1986,ralitoline,1,C1=C(Cl)C(=C(C=C1)C)NC(=O)/C=C/2SCC(=O)N2C 1985 | 1987,razobazam,1,C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3 1986 | 1988,reboxetine,1,[C@H](C1=CC=CC=C1)([C@@H]2CNCCO2)OC3=CC=CC=C3OCC 1987 | 1989,remoxipride,1,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC 1988 | 1990,revospirone,1,C1=CC=CC4=C1C(N(CCCN3CCN(C2=NC=CC=N2)CC3)[S]4(=O)=O)=O 1989 | 1991,rilapine,1,C1=C(Cl)C=CC\3=C1C=C(N2CCN(C)CC2)C4=C(C3=C/C#N)C=CC=C4 1990 | 1992,riluzole,1,[H+].C1=C(OC(F)(F)F)C=CC2=C1SC(=N2)N.[Cl-] 1991 | 1993,roflurane,1,COC(C(F)Br)(F)F 1992 | 1994,roletamide,1,C1=C(C(=C(C=C1C(\C=C\N2CC=CC2)=O)OC)OC)OC 1993 | 1995,rolziracetam,1,O=C1N2C(CC1)CCC2=O 1994 | 1996,ropizine,1,C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4 1995 | 1997,rufinamide,1,C1=C(C(N)=O)N=N[N]1CC2=C(C=CC=C2F)F 1996 | 1998,sabeluzole,1,C1=CC=CC2=C1N=C(S2)N(C4CCN(CC(COC3=CC=C(C=C3)F)O)CC4)C 1997 | 1999,seproxetine,1,NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1998 | 2000,setoperone,1,C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F 1999 | 2001,sipatrigine,1,C3=C(C2=C(N=C(N1CCN(C)CC1)N=C2)N)C(=C(C=C3Cl)Cl)Cl 2000 | 2002,spiclamine,1,[C@@H]3(C1=CC=C(Cl)C=C1)[C@H]2CC[C@@H](C2)C34CCC(=N4)N5CCOCC5 2001 | 2003,spiroxatrine,1,C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5 2002 | 2004,sulazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=S)N2C)C3=CC=CC=C3 2003 | 2005,sulfonethylmethane,1,C(C([S](CC)(=O)=O)([S](CC)(=O)=O)C)C 2004 | 2006,sulpiride,1,C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC 2005 | 2007,supidimide,1,C1=CC=CC3=C1C(N(C2C(NCCC2)=O)[S]3(=O)=O)=O 2006 | 2008,taclamine,1,C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5 2007 | 2009,talbutal,1,C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C 2008 | 2010,tenilapine,1,C3=C2C(=NC1=CSC=C1C(/C2=CS3)=C/C#N)N4CCN(C)CC4 2009 | 2011,teniloxazine,1,C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O 2010 | 2012,tetrazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3 2011 | 2013,thiotetrabarbital,1,C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C 2012 | 2014,tiapride,1,C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC 2013 | 2015,ticabesone(ticabesone-propionate),1,[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C 2014 | 2016,tienopramine,1,C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C 2015 | 2017,tiflucarbine,1,C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4 2016 | 2018,tiletamine,1,C1=C(SC=C1)C2(C(CCCC2)=O)NCC 2017 | 2019,timobesone,1,CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C 2018 | 2020,tolboxane,1,C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C 2019 | 2021,toloxatone,1,C2=C(N1CC(CO)OC1=O)C=CC=C2C 2020 | 2022,tomoxetine,1,[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC 2021 | 2023,toprilidine,1,C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C 2022 | 2024,trepipam(trimopam),1,[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3 2023 | 2025,triamcinolone-acetonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O 2024 | 2026,triamcinolone-diacetate,1,[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C 2025 | 2027,triamcinolone-hexacetonide,1,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O 2026 | 2028,triclacetamol,1,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O 2027 | 2029,triflubazam,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O 2028 | 2030,trifluomeprazine,1,C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F 2029 | 2031,trifluoperazine,1,C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F 2030 | 2032,trimethadione,1,CC1(C(N(C(O1)=O)C)=O)C 2031 | 2033,tropapride,1,[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4 2032 | 2034,tuclazepam,1,C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C 2033 | 2035,ulobetasol,1,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl 2034 | 2036,valdetamide,1,C(C(C(N)=O)(CC)CC)C=C 2035 | 2037,valnoctamide,1,C(C(C(CC)C)C(N)=O)C 2036 | 2038,valperinol,1,[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O 2037 | 2039,valpromide,1,C(C(CCC)C(N)=O)CC 2038 | 2040,vinbarbital,1,C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C 2039 | 2041,vinylbital,1,C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC 2040 | 2042,viqualine,1,C1=C(OC)C=CC2=NC=CC(=C12)CCCC3C(CNCC3)C=C 2041 | 2043,xanomeline,1,C(OC1=NSN=C1C2=CCCN(C2)C)CCCCC 2042 | 2044,zaleplon,1,C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC 2043 | 2045,zimeldine,1,C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br 2044 | 2046,zomebazam,1,C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3 2045 | 2047,zometapine,1,C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl 2046 | 2048,nitrous-oxide,1,[N+](=[N-])=O 2047 | 2049,licostinel,1,C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl 2048 | 2050,ademetionine(adenosyl-methionine),1,[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C([O-])=O)N)C)O)O 2049 | 2051,mesocarb,1,[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C 2050 | 2052,tofisoline,1,C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC 2051 | 2053,azidamfenicol,1,[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-] 2052 | -------------------------------------------------------------------------------- /bbbp/BBBP_README: -------------------------------------------------------------------------------- 1 | The Blood-brain barrier penetration (BBBP) dataset is extracted from a study on the modeling and prediction of the barrier permeability. As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier blocks most drugs, hormones and neurotransmitters. Thus penetration of the barrier forms a long-standing issue in development of drugs targeting central nervous system. This dataset includes binary labels for over 2000 compounds on their permeability properties. 2 | 3 | The data file contains a csv table, in which columns below are used: 4 | "name" - Name of the compound 5 | "smiles" - SMILES representation of the molecular structure 6 | "p_np" - Binary labels for penetration/non-penetration 7 | 8 | References: 9 | Martins, Ines Filipa, et al. "A Bayesian approach to in silico blood-brain barrier penetration modeling." Journal of chemical information and modeling 52.6 (2012): 1686-1697. 10 | -------------------------------------------------------------------------------- /data.py: -------------------------------------------------------------------------------- 1 | from rdkit import Chem 2 | from rdkit.Chem import rdmolops 3 | import pandas as pd 4 | from sklearn.preprocessing import OneHotEncoder 5 | from scipy.sparse import coo_matrix 6 | import numpy as np 7 | from torch_geometric.data import Data 8 | import torch 9 | from tqdm import tqdm 10 | 11 | def load_bbbp(N=40): 12 | print('Loading data...') 13 | df = pd.read_csv('bbbp/BBBP.csv') 14 | feature_matrices = [] # np.zeros((len(df), N, 1)) 15 | adj_matrices = [] # np.zeros((len(df), N, N)) 16 | labels = [] # np.zeros((len(df), 1)) 17 | smiles_list = [] 18 | nums = [] 19 | for i in tqdm(range(len(df))): 20 | row = df.iloc[i] 21 | nums.append(row.num) 22 | smiles_list.append(row.smiles) 23 | mol = Chem.MolFromSmiles(row.smiles) 24 | if mol is None: 25 | continue 26 | 27 | # Adjacency Matrix 28 | adj = rdmolops.GetAdjacencyMatrix(mol, useBO=True) 29 | adj_matrix = np.zeros((N, N)) 30 | s0, s1 = adj.shape 31 | if s0 > N: 32 | continue 33 | # adj_matrix[:s0, :s1] = adj + np.eye(s0) 34 | adj_matrix[:s0, :s1] = adj 35 | adj_matrices.append(adj_matrix) 36 | 37 | 38 | # Feature Vector 39 | atomic_nums = [atom.GetAtomicNum() for atom in mol.GetAtoms()] 40 | padded_atomic_nums = [0] * N 41 | padded_atomic_nums[:len(atomic_nums)] = atomic_nums 42 | feature_matrices.append(padded_atomic_nums) 43 | 44 | # Labels 45 | labels.append(row.p_np) 46 | 47 | enc = OneHotEncoder(handle_unknown='ignore', sparse=False) 48 | one_hot_feature_matrices = enc.fit_transform(feature_matrices) 49 | one_hot_feature_matrices = np.reshape(one_hot_feature_matrices, (-1, N, 8)) 50 | dataset = [] 51 | for i in range(len(labels)): 52 | X = torch.from_numpy(one_hot_feature_matrices[i]).float() 53 | A = torch.from_numpy(adj_matrices[i]).float() 54 | y = torch.Tensor([[labels[i]]]).float() 55 | mol_num = torch.Tensor([nums[i]]) 56 | A_coo = coo_matrix(A) 57 | edge_index = torch.from_numpy(np.vstack([A_coo.row, A_coo.col])).long() 58 | edge_weight = torch.from_numpy(A_coo.data).float() 59 | # breakpoint() 60 | dataset.append(Data(x=X, 61 | edge_index=edge_index, 62 | edge_attr=edge_weight, 63 | y=y, 64 | # smiles=smiles_list[i], 65 | A=A, 66 | # atomic_nums=feature_matrices[i], 67 | mol_num=mol_num 68 | )) 69 | 70 | return dataset 71 | -------------------------------------------------------------------------------- /explain.py: -------------------------------------------------------------------------------- 1 | import torch 2 | import torch.nn.functional as F 3 | from data import load_bbbp 4 | import numpy as np 5 | from models import GCN 6 | import matplotlib.pyplot as plt 7 | import hyperparameters as hp 8 | from rdkit.Chem import rdDepictor 9 | from rdkit.Chem.Draw import rdMolDraw2D 10 | import matplotlib 11 | import matplotlib.cm as cm 12 | from skimage.io import imread 13 | from cairosvg import svg2png, svg2ps 14 | import os 15 | from torch_geometric.data import DataLoader 16 | import pandas as pd 17 | from rdkit import Chem 18 | from sklearn.preprocessing import MinMaxScaler 19 | from tqdm import tqdm 20 | import random 21 | 22 | df = pd.read_csv('bbbp/BBBP.csv') 23 | 24 | def img_for_mol(mol, atom_weights=[]): 25 | # print(atom_weights) 26 | highlight_kwargs = {} 27 | if len(atom_weights) > 0: 28 | norm = matplotlib.colors.Normalize(vmin=-1, vmax=1) 29 | cmap = cm.get_cmap('bwr') 30 | plt_colors = cm.ScalarMappable(norm=norm, cmap=cmap) 31 | atom_colors = { 32 | i: plt_colors.to_rgba(atom_weights[i]) for i in range(len(atom_weights)) 33 | } 34 | highlight_kwargs = { 35 | 'highlightAtoms': list(range(len(atom_weights))), 36 | 'highlightBonds': [], 37 | 'highlightAtomColors': atom_colors 38 | } 39 | # print(highlight_kwargs) 40 | 41 | 42 | rdDepictor.Compute2DCoords(mol) 43 | drawer = rdMolDraw2D.MolDraw2DSVG(280, 280) 44 | drawer.SetFontSize(1) 45 | 46 | mol = rdMolDraw2D.PrepareMolForDrawing(mol) 47 | drawer.DrawMolecule(mol, **highlight_kwargs) 48 | # highlightAtoms=list(range(len(atom_weights))), 49 | # highlightBonds=[], 50 | # highlightAtomColors=atom_colors) 51 | drawer.FinishDrawing() 52 | svg = drawer.GetDrawingText() 53 | svg = svg.replace('svg:', '') 54 | svg2png(bytestring=svg, write_to='tmp.png', dpi=100) 55 | img = imread('tmp.png') 56 | os.remove('tmp.png') 57 | return img 58 | 59 | def plot_explanations(model, data): 60 | mol_num = int(data.mol_num.item()) 61 | # print(mol_num) 62 | row = df.iloc[mol_num] 63 | smiles = row.smiles 64 | mol = Chem.MolFromSmiles(smiles) 65 | # breakpoint() 66 | 67 | fig, axes = plt.subplots(2, 3, figsize=(12, 8)) 68 | axes[0][0].imshow(img_for_mol(mol)) 69 | axes[0][0].set_title(row['name']) 70 | 71 | axes[0][1].set_title('Adjacency Matrix') 72 | axes[0][1].imshow(data.A.cpu().numpy()) 73 | 74 | axes[0][2].set_title('Feature Matrix') 75 | axes[0][2].imshow(data.x.cpu().detach().numpy()) 76 | 77 | axes[1][0].set_title('Saliency Map') 78 | input_grads = model.input.grad.view(40, 8) 79 | saliency_map_weights = saliency_map(input_grads)[:mol.GetNumAtoms()] 80 | scaled_saliency_map_weights = MinMaxScaler(feature_range=(0,1)).fit_transform(np.array(saliency_map_weights).reshape(-1, 1)).reshape(-1, ) 81 | axes[1][0].imshow(img_for_mol(mol, atom_weights=scaled_saliency_map_weights)) 82 | 83 | axes[1][1].set_title('Grad-CAM') 84 | final_conv_acts = model.final_conv_acts.view(40, 512) 85 | final_conv_grads = model.final_conv_grads.view(40, 512) 86 | grad_cam_weights = grad_cam(final_conv_acts, final_conv_grads)[:mol.GetNumAtoms()] 87 | scaled_grad_cam_weights = MinMaxScaler(feature_range=(0,1)).fit_transform(np.array(grad_cam_weights).reshape(-1, 1)).reshape(-1, ) 88 | axes[1][1].imshow(img_for_mol(mol, atom_weights=scaled_grad_cam_weights)) 89 | 90 | axes[1][2].set_title('UGrad-CAM') 91 | ugrad_cam_weights = ugrad_cam(mol, final_conv_acts, final_conv_grads) 92 | axes[1][2].imshow(img_for_mol(mol, atom_weights=ugrad_cam_weights)) 93 | 94 | plt.savefig(f'explanations/{mol_num}.png') 95 | plt.close('all') 96 | 97 | def saliency_map(input_grads): 98 | # print('saliency_map') 99 | node_saliency_map = [] 100 | for n in range(input_grads.shape[0]): # nth node 101 | node_grads = input_grads[n,:] 102 | node_saliency = torch.norm(F.relu(node_grads)).item() 103 | node_saliency_map.append(node_saliency) 104 | return node_saliency_map 105 | 106 | def grad_cam(final_conv_acts, final_conv_grads): 107 | # print('grad_cam') 108 | node_heat_map = [] 109 | alphas = torch.mean(final_conv_grads, axis=0) # mean gradient for each feature (512x1) 110 | for n in range(final_conv_acts.shape[0]): # nth node 111 | node_heat = F.relu(alphas @ final_conv_acts[n]).item() 112 | node_heat_map.append(node_heat) 113 | return node_heat_map 114 | 115 | def ugrad_cam(mol, final_conv_acts, final_conv_grads): 116 | # print('new_grad_cam') 117 | node_heat_map = [] 118 | alphas = torch.mean(final_conv_grads, axis=0) # mean gradient for each feature (512x1) 119 | for n in range(final_conv_acts.shape[0]): # nth node 120 | node_heat = (alphas @ final_conv_acts[n]).item() 121 | node_heat_map.append(node_heat) 122 | 123 | node_heat_map = np.array(node_heat_map[:mol.GetNumAtoms()]).reshape(-1, 1) 124 | pos_node_heat_map = MinMaxScaler(feature_range=(0,1)).fit_transform(node_heat_map*(node_heat_map >= 0)).reshape(-1,) 125 | neg_node_heat_map = MinMaxScaler(feature_range=(-1,0)).fit_transform(node_heat_map*(node_heat_map < 0)).reshape(-1,) 126 | return pos_node_heat_map + neg_node_heat_map 127 | 128 | dataset = load_bbbp(hp.N) 129 | random.Random(hp.shuffle_seed).shuffle(dataset) 130 | split_idx = int(np.floor(len(dataset)*hp.train_frac)) 131 | test_dataset = dataset[split_idx:] 132 | loader = DataLoader(test_dataset, batch_size=1, shuffle=False) 133 | device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') 134 | model = GCN(hp.H_0, hp.H_1, hp.H_2, hp.H_3).to(device) 135 | model.load_state_dict(torch.load('gcn_state_dict.pt')) 136 | model.eval() 137 | 138 | optimizer = torch.optim.Adam(model.parameters(), lr=0.001) 139 | 140 | print(model) 141 | model.train() 142 | total_loss = 0 143 | for data in tqdm(loader): 144 | # breakpoint() 145 | data = data.to(device) 146 | optimizer.zero_grad() 147 | out = model(data) 148 | loss = F.binary_cross_entropy(out, data.y) 149 | loss.backward() 150 | try: 151 | plot_explanations(model, data) 152 | # except ValueError as e: 153 | except Exception as e: 154 | print(e) 155 | continue 156 | # breakpoint() 157 | total_loss += loss.item() * data.num_graphs 158 | 159 | -------------------------------------------------------------------------------- /hyperparameters.py: -------------------------------------------------------------------------------- 1 | epochs = 50 2 | N = 40 3 | H_0 = 8 4 | H_1 = 128 5 | H_2 = 256 6 | H_3 = 512 7 | train_frac = 0.8 8 | batch_size = 32 9 | shuffle_seed = 0 10 | learning_rate = 0.02 -------------------------------------------------------------------------------- /lr_tune.py: -------------------------------------------------------------------------------- 1 | # Based on https://fastai1.fast.ai/callbacks.lr_finder.html 2 | 3 | import torch 4 | import torch.nn.functional as F 5 | from data import load_bbbp 6 | from torch_geometric.data import DataLoader 7 | import numpy as np 8 | from models import GCN 9 | import hyperparameters as hp 10 | import random 11 | import matplotlib.pyplot as plt 12 | 13 | dataset = load_bbbp(hp.N) 14 | random.Random(hp.shuffle_seed).shuffle(dataset) 15 | split_idx = int(np.floor(len(dataset)*hp.train_frac)) 16 | train_dataset = dataset[:split_idx] 17 | test_dataset = dataset[split_idx:] 18 | train_loader = DataLoader(train_dataset, batch_size=hp.batch_size, shuffle=True) 19 | test_loader = DataLoader(test_dataset, batch_size=hp.batch_size, shuffle=False) 20 | 21 | device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') 22 | model = GCN(hp.H_0, hp.H_1, hp.H_2, hp.H_3).to(device) 23 | optimizer = torch.optim.Adam(model.parameters(), lr=1e-8) 24 | 25 | print(model) 26 | 27 | def train(loader): 28 | model.train() 29 | total_loss = 0 30 | for data in loader: 31 | data = data.to(device) 32 | optimizer.zero_grad() 33 | out = model(data) 34 | loss = F.binary_cross_entropy(out, data.y) 35 | loss.backward() 36 | total_loss += loss.item() * data.num_graphs 37 | optimizer.step() 38 | return total_loss / len(loader.dataset) 39 | 40 | 41 | def test(loader): 42 | model.eval() 43 | correct = 0 44 | for data in loader: 45 | data = data.to(device) 46 | with torch.no_grad(): 47 | output = model(data) 48 | pred_y = (output >= 0.5).float() 49 | 50 | correct += torch.sum(data.y == pred_y).item() 51 | return correct / len(loader.dataset) 52 | 53 | 54 | 55 | # increase learning rate from 1e-5 to 1 over 150 epochs 56 | losses = [] 57 | test_accs = [] 58 | lrs = [] 59 | for epoch in range(1, 150 + 1): 60 | new_lr = 1e-5 * 10**(epoch / 30) 61 | lrs.append(new_lr) 62 | optimizer.param_groups[0]['lr'] = new_lr 63 | loss = train(train_loader) 64 | losses.append(loss) 65 | test_acc = test(test_loader) 66 | test_accs.append(test_acc) 67 | print(f'Epoch {epoch}, Loss: {loss:.4f}, Test: {test_acc:.4f}') 68 | # scheduler.step() 69 | # lr = optimizer.state_dict()['param_groups'][0]['lr'] 70 | 71 | plt.semilogx(lrs, losses) 72 | plt.ylim(0,1) 73 | plt.title('Learning Rate vs Loss') 74 | plt.ylabel('Loss') 75 | plt.xlabel('Learning Rate') 76 | plt.savefig('lr_vs_loss') 77 | plt.close() 78 | 79 | plt.semilogx(lrs, test_accs) 80 | plt.ylim(0,1) 81 | plt.title('Learning Rate vs Test Accuracy') 82 | plt.ylabel('Test Accuracy') 83 | plt.xlabel('Learning Rate') 84 | plt.savefig('lr_vs_acc') 85 | plt.close() 86 | -------------------------------------------------------------------------------- /models.py: -------------------------------------------------------------------------------- 1 | import torch 2 | import torch.nn.functional as F 3 | from torch_geometric.nn import GCNConv, ChebConv, global_mean_pool 4 | from torch.autograd import Variable 5 | 6 | class GCN(torch.nn.Module): 7 | def __init__(self, H_0, H_1, H_2, H_3): 8 | super(GCN, self).__init__() 9 | # explainability 10 | self.input = None 11 | self.final_conv_acts = None 12 | self.final_conv_grads = None 13 | 14 | # layers 15 | self.conv1 = GCNConv(H_0, H_1) 16 | self.conv2 = GCNConv(H_1, H_2) 17 | self.conv3 = GCNConv(H_2, H_3) 18 | self.fc1 = torch.nn.Linear(H_3, 1) 19 | 20 | def activations_hook(self, grad): 21 | self.final_conv_grads = grad 22 | 23 | def forward(self, data): 24 | h0, edge_index, edge_weight = data.x, data.edge_index, data.edge_attr 25 | h0.requires_grad = True 26 | self.input = h0 27 | h1 = F.relu(self.conv1(h0, edge_index, edge_weight)) 28 | h2 = F.relu(self.conv2(h1, edge_index, edge_weight)) 29 | with torch.enable_grad(): 30 | self.final_conv_acts = self.conv3(h2, edge_index, edge_weight) 31 | self.final_conv_acts.register_hook(self.activations_hook) 32 | h3 = F.relu(self.final_conv_acts) 33 | h4 = global_mean_pool(h3, data.batch) 34 | out = torch.nn.Sigmoid()(self.fc1(h4)) 35 | # print(h0.shape) 36 | # print(h1.shape) 37 | # print(h2.shape) 38 | # print(h3.shape) 39 | # print(h4.shape) 40 | # print(out.shape) 41 | return out -------------------------------------------------------------------------------- /train.py: -------------------------------------------------------------------------------- 1 | import torch 2 | import torch.nn.functional as F 3 | from data import load_bbbp 4 | from torch_geometric.data import DataLoader 5 | import numpy as np 6 | from models import GCN 7 | import hyperparameters as hp 8 | import random 9 | import matplotlib.pyplot as plt 10 | from torch.optim.lr_scheduler import ReduceLROnPlateau 11 | 12 | dataset = load_bbbp(hp.N) 13 | random.Random(hp.shuffle_seed).shuffle(dataset) 14 | split_idx = int(np.floor(len(dataset)*hp.train_frac)) 15 | train_dataset = dataset[:split_idx] 16 | test_dataset = dataset[split_idx:] 17 | train_loader = DataLoader(train_dataset, batch_size=hp.batch_size, shuffle=True) 18 | test_loader = DataLoader(test_dataset, batch_size=hp.batch_size, shuffle=False) 19 | 20 | device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') 21 | model = GCN(hp.H_0, hp.H_1, hp.H_2, hp.H_3).to(device) 22 | optimizer = torch.optim.Adam(model.parameters(), lr=hp.learning_rate) 23 | # scheduler = ReduceLROnPlateau(optimizer, 'min') 24 | 25 | print(model) 26 | 27 | def train(loader): 28 | model.train() 29 | total_loss = 0 30 | for data in loader: 31 | data = data.to(device) 32 | optimizer.zero_grad() 33 | out = model(data) 34 | loss = F.binary_cross_entropy(out, data.y) 35 | loss.backward() 36 | total_loss += loss.item() * data.num_graphs 37 | optimizer.step() 38 | return total_loss / len(loader.dataset) 39 | 40 | 41 | def test(loader): 42 | model.eval() 43 | correct = 0 44 | total_loss = 0 45 | for data in loader: 46 | data = data.to(device) 47 | with torch.no_grad(): 48 | output = model(data) 49 | loss = F.binary_cross_entropy(output, data.y) 50 | total_loss += loss.item() * data.num_graphs 51 | pred_y = (output >= 0.5).float() 52 | correct += torch.sum(data.y == pred_y).item() 53 | test_acc = correct / len(loader.dataset) 54 | test_loss = total_loss / len(loader.dataset) 55 | return test_loss, test_acc 56 | 57 | train_losses = [] 58 | test_losses = [] 59 | test_accs = [] 60 | for epoch in range(1, hp.epochs + 1): 61 | loss = train(train_loader) 62 | train_losses.append(loss) 63 | test_loss, test_acc = test(test_loader) 64 | test_losses.append(test_loss) 65 | test_accs.append(test_acc) 66 | print(f'Epoch {epoch}, Loss: {loss:.4f}, Test Loss: {test_loss:.4f}, Test Accuracy: {test_acc:.4f}') 67 | # scheduler.step(test_loss) 68 | 69 | if epoch % 10 == 0: 70 | plt.plot(train_losses) 71 | plt.title('Loss vs Epoch') 72 | plt.ylabel('Loss') 73 | plt.xlabel('Epoch') 74 | plt.savefig('loss_vs_epoch') 75 | plt.close() 76 | 77 | plt.plot(train_losses, label='Train Loss') 78 | plt.plot(test_losses, label='Test Loss') 79 | plt.title('Loss vs Epoch') 80 | plt.ylabel('Loss') 81 | plt.xlabel('Epoch') 82 | plt.legend() 83 | plt.savefig('train_test_loss_vs_epoch') 84 | plt.close() 85 | 86 | plt.plot(test_accs) 87 | plt.title('Test Accuracy vs Epoch') 88 | plt.ylabel('Test Accuracy') 89 | plt.xlabel('Epoch') 90 | plt.savefig('test_acc_vs_epoch') 91 | plt.close() 92 | 93 | torch.save(model.state_dict(), 'gcn_state_dict.pt') 94 | 95 | --------------------------------------------------------------------------------