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1758-2946-4-16-s2

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					                 Approved Drugs (DrugBank)                         Predictions on miRNA Naïve Bayes model
Generic_name                                  Smiles
                                     DrugBank_id        classification distribution_active
L-Tryptophan                                            Active
                                     DB00150 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O      0.642273
Masoprocol                                              Active                      0.990726
                                     DB00179 C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
Baclofen                                                Active
                                     DB00181 NCC(CC(O)=O)C1=CC=C(Cl)C=C1            0.705662
Lorazepam                                               Active                      0.881101
                                     DB00186 OC1N=C(C2=C(Cl)C=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Indecainide                                             Active                      0.973673
                                     DB00192 CC(C)NCCCC1(C(N)=O)C2=C(C=CC=C2)C2=C1C=CC=C2
Fluconazole                                             Active                      0.720445
                                     DB00196 OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
Pyrimethamine                                           Active
                                     DB00205 CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 0.799
Isoetharine                                             Active
                                     DB00221 CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1 0.924158
Temazepam                                               Active                      0.869014
                                     DB00231 CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
Aminosalicylic Acid                                     Active
                                     DB00233 NC1=CC(O)=C(C=C1)C(O)=O                0.526281
Reboxetine                                              Active                      0.597058
                                     DB00234 [H][C@]1(CNCCO1)[C@@H](OC1=C(OCC)C=CC=C1)C1=CC=CC=C1
Nevirapine                                              Active
                                     DB00238 CC1=C2NC(=O)C3=CC=CN=C3N(C3CC3)C2=NC=C10.628293
Oxiconazole                                             Active                      0.855829
                                     DB00239 ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Diethylstilbestrol                                      Active
                                     DB00255 CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C10.948464
Clotrimazole                                            Active                      0.606131
                                     DB00257 ClC1=C(C=CC=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Ropinirole                                              Active
                                     DB00268 CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 0.525144
Chlorotrianisene                                        Active                      0.766406
                                     DB00269 COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
Atomoxetine                                             Active
                                     DB00289 CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1 0.765557
Etomidate                                               Active
                                     DB00292 CCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1       0.729793
Tolcapone                                               Active                      0.836755
                                     DB00323 CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
Protriptyline                                           Active
                                     DB00344 CNCCCC1C2=C(C=CC=C2)C=CC2=C1C=CC=C2    0.868651
Norepinephrine                                          Active
                                     DB00368 NC[C@H](O)C1=CC(O)=C(O)C=C1            0.574383
Mexiletine                                              Active
                                     DB00379 CC(N)COC1=C(C)C=CC=C1C                 0.559086
Alprazolam                                              Active                      0.827229
                                     DB00404 CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
Dexbrompheniramine                                      Active                      0.551978
                                     DB00405 CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=NC=CC=C1
Zolpidem                                                Active                      0.938038
                                     DB00425 CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
Triprolidine                                            Active                      0.750289
                                     DB00427 CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=NC=CC=C1
Loratadine                                              Active                      0.630207
                                     DB00455 CCOC(=O)N1CCC(CC1)=C1C2=NC=CC=C2CCC2=C1C=CC(Cl)=C2
Acitretin                                               Active                       0.93177
                                     DB00459 COC1=C(C)C(C)=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)=C1
Nabumetone                                              Active
                                     DB00461 COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C20.534447
Ketorolac                                               Active
                                     DB00465 OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1   0.930438
Quinine                                                 Active                      0.561586
                                     DB00468 [H][C@]1(CC2CCN1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2
Marinol                                                 Active                      0.534496
                                     DB00470 [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1
Fluoxetine                                              Active                      0.826299
                                     DB00472 CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
Duloxetine                                              Active                      0.868651
                                     DB00476 CNCC[C@H](OC1=CC=CC2=C1C=CC=C2)C1=CC=CS1
Brimonidine                                             Active
                                     DB00484 BrC1=C(NC2=NCCN2)C=CC2=C1N=CC=N2       0.870352
Phenindione                                             Active
                                     DB00498 O=C1C(C(=O)C2=C1C=CC=C2)C1=CC=CC=C1     0.74163
Flutamide                                               Active                      0.660803
                                     DB00499 CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
Tolmetin                                                Active
                                     DB00500 CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 0.940805
Levallorphan                                            Active                       0.59632
                                     DB00504 [H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2
Albendazole                                             Active
                                     DB00518 CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2      0.869662
Nortriptyline                                           Active
                                     DB00540 CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2    0.783982
Lamotrigine                                             Active
                                     DB00555 NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1   0.855371
Carbamazepine                                           Active
                                     DB00564 NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2   0.936037
Propranolol                                             Active
                                     DB00571 CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C20.804313
Fenoprofen        DB00573              Active
                            CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 0.856763
Clonidine         DB00575              Active
                            ClC1=CC=CC(Cl)=C1NC1=NCCN1          0.986984
Mazindol          DB00579              Active                   0.775598
                            OC1(N2CCN=C2C2=C1C=CC=C2)C1=CC=C(Cl)C=C1
Voriconazole      DB00582              Active                     0.64689
                            C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
Diclofenac        DB00586              Active                   0.961562
                            OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1
Labetalol         DB00598              Active                   0.910873
                            CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
Monobenzone       DB00600              Active
                            OC1=CC=C(OCC2=CC=CC=C2)C=C1         0.933028
Clorazepate       DB00628              Active                   0.774014
                            OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Guanabenz         DB00629              Active
                            NC(N)=NN=CC1=C(Cl)C=CC=C1Cl         0.958377
Dexmedetomidine   DB00633              Active
                            CC(C1=CN=CN1)C1=C(C)C(C)=CC=C1 0.878558
Mebendazole       DB00643              Active                     0.84917
                            COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
Mitotane          DB00648              Active                   0.703947
                            ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
Pentazocine       DB00652              Active                   0.905753
                            C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
Metaxalone        DB00660              Active
                            CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1        0.53561
Epinephrine       DB00668              Active
                            CNC[C@H](O)C1=CC(O)=C(O)C=C1        0.761746
Benzyl Benzoate   DB00676              Active
                            O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 0.847694
Midazolam         DB00683              Active                   0.675598
                            CC1=NC=C2CN=C(C3=C(F)C=CC=C3)C3=C(C=CC(Cl)=C3)N12
Phentolamine      DB00692              Active                   0.981427
                            CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
Fluorescein       DB00693              Active                   0.678362
                            OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1
Tizanidine        DB00697              Active
                            ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 0.973176
Flurbiprofen      DB00712              Active                   0.972862
                            CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
Apomorphine       DB00714              Active                   0.635764
                            [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
Paroxetine        DB00715              Active                   0.960464
                            FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
Thiabendazole     DB00730              Active
                            N1C2=C(C=CC=C2)N=C1C1=CSC=N1        0.977309
Nateglinide       DB00731              Active                     0.72423
                            CC(C)[C@H]1CCC[C@@H](C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
Riluzole          DB00740              Active
                            NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2     0.884491
Zileuton          DB00744              Active
                            CC(N(O)C(N)=O)C1=CC2=C(S1)C=CC=C2 0.888017
Prilocaine        DB00750              Active
                            CCCNC(C)C(=O)NC1=C(C)C=CC=C1        0.703763
Epinastine        DB00751              Active
                            NC1=NCC2N1C1=C(CC3=C2C=CC=C3)C=CC=C10.555377
Hexachlorophene   DB00756              Active                   0.960676
                            OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl
Olopatadine       DB00768              Active                     0.50314
                            CN(C)CC\C=C1\C2=C(COC3=C1C=C(CC(O)=O)C=C3)C=CC=C2
Oxcarbazepine     DB00776              Active                   0.632727
                            NC(=O)N1C2=C(CC(=O)C3=C1C=CC=C3)C=CC=C2
Estradiol         DB00783              Active                   0.513483
                            [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C
Mefenamic acid    DB00784              Active
                            CC1=CC=CC(NC2=C(C=CC=C2)C(O)=O)=C1C 0.923057
Naproxen          DB00788              Active
                            COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(O)=O 0.676216
Haloprogin        DB00793              Active
                            ClC1=CC(Cl)=C(OCC#CI)C=C1Cl         0.658684
Tolazoline        DB00797              Active
                            C(C1=NCCN1)C1=CC=CC=C1              0.525601
Fenoldopam        DB00800              Active                   0.983681
                            OC1=CC=C(C=C1)C1CNCCC2=C1C=C(O)C(O)=C2Cl
Halazepam         DB00801              Active                   0.766888
                            FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
Minaprine         DB00805              Active                   0.528065
                            CC1=C(NCCN2CCOCC2)N=NC(=C1)C1=CC=CC=C1
Phenylbutazone    DB00812              Active                   0.545746
                            CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
Orciprenaline     DB00816              Active
                            CC(C)NCC(O)C1=CC(O)=CC(O)=C1        0.850454
Propofol          DB00818              Active
                            CC(C)C1=CC=CC(C(C)C)=C1O            0.903941
Diazepam          DB00829              Active                   0.864473
                            CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
Brompheniramine   DB00835              Active
                            CN(C)CCC(C1=CC=C(Br)C=C1)C1=NC=CC=C10.551978
Progabide         DB00837              Active                     0.50065
                            NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O
Dobutamine        DB00841              Active                   0.970122
                            CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
Oxazepam               DB00842              Active                  0.879392
                                 OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Donepezil              DB00843              Active                  0.634456
                                 COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2
Cysteamine             DB00847   NCCS       Active                          1
Diflunisal             DB00861              Active                  0.976878
                                 OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1
Ritodrine              DB00867              Active                  0.930103
                                 C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
Suprofen               DB00870              Active                  0.933849
                                 CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
Terbutaline            DB00871              Active
                                 CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 0.894455
Granisetron            DB00889              Active                  0.800422
                                 CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C=CC=C2
Dienestrol             DB00890              Active                  0.989183
                                 CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Triazolam              DB00897              Active                  0.747951
                                 CC1=NN=C2CN=C(C3=C(Cl)C=CC=C3)C3=C(C=CC(Cl)=C3)N12
Ethacrynic acid        DB00903              Active                  0.938008
                                 CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
Ondansetron            DB00904              Active                  0.729837
                                 CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2
Quinidine              DB00908              Active                  0.561586
                                 [H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=CC=NC2=C1
Maprotiline            DB00934              Active                  0.818235
                                 CNCCCC12CCC(C3=C1C=CC=C3)C1=C2C=CC=C1
Oxymetazoline          DB00935              Active                  0.992621
                                 CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C
Salicyclic acid        DB00936              Active
                                 OC(=O)C1=C(O)C=CC=C1               0.761072
Meclofenamic acid      DB00939              Active                  0.943457
                                 CC1=CC=C(Cl)C(NC2=C(C=CC=C2)C(O)=O)=C1Cl
Acetylsalicylic acid   DB00945              Active
                                 CC(=O)OC1=C(C=CC=C1)C(O)=O         0.550317
Pindolol               DB00960              Active
                                 CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 0.97835
Bromfenac              DB00963              Active                  0.941017
                                 NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
Apraclonidine          DB00964              Active
                                 NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1      0.96639
Desloratadine          DB00967              Active                  0.784982
                                 ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=NC=CC=C1CC2
Alosetron              DB00969              Active                    0.78293
                                 CN1C2=C(C3=C1C=CC=C3)C(=O)N(CC1=C(C)NC=N1)CC2
Ezetimibe              DB00973              Active                  0.876484
                                 O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)
Ramelteon              DB00980              Active                  0.843624
                                 CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
Physostigmine          DB00981              Active                  0.634715
                                 [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
Dopamine               DB00988              Active
                                 NCCC1=CC(O)=C(O)C=C1               0.678586
Oxaprozin              DB00991              Active                  0.991776
                                 OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
Frovatriptan           DB00998              Active                  0.866289
                                 CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
Salbutamol             DB01001              Active
                                 CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 0.926723
Tioconazole            DB01007              Active                  0.951084
                                 ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1
Ketoprofen             DB01009              Active                  0.961996
                                 CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
Metyrapone             DB01011              Active
                                 CC(C)(C(=O)C1=CC=CN=C1)C1=CC=CN=C1 0.832246
Guanfacine             DB01018              Active
                                 NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl     0.924497
Mycophenolic acid      DB01024              Active                  0.774826
                                 COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O
Tolterodine            DB01036              Active                  0.724976
                                 CC(C)N(CC[C@@H](C1=CC=CC=C1)C1=CC(C)=CC=C1O)C(C)C
Fenofibrate            DB01039              Active                  0.621523
                                 CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1
Ibuprofen              DB01050              Active
                                 CC(C)CC1=CC=C(C=C1)C(C)C(O)=O      0.879996
Tocainide              DB01056              Active
                                 CC(N)C(=O)NC1=C(C)C=CC=C1C         0.641928
Isoproterenol          DB01064              Active
                                 CC(C)NCC(O)C1=CC(O)=C(O)C=C1       0.891059
Melatonin              DB01065              Active
                                 COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0.933587
Primaquine             DB01087              Active
                                 COC1=CC2=C(N=CC=C2)C(NC(C)CCCN)=C1 0.859482
Hesperetin             DB01094              Active                  0.908088
                                 COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O
Oxamniquine            DB01096              Active                  0.820911
                                 CC(C)NCC1CCC2=C(N1)C=C(C(CO)=C2)[N+]([O-])=O
Leflunomide            DB01097              Active                  0.918586
                                 CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
Arbutamine             DB01102              Active                  0.872738
                                 O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
Sertraline             DB01104              Active                  0.867654
                                 CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2
Miconazole         DB01110              Active                   0.829777
                             ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Papaverine         DB01113              Active                   0.755005
                             COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)=NC=C2
Chlorpheniramine   DB01114              Active
                             CN(C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C10.558082
Trimethaphan       DB01116              Active                    0.78827
                             O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
Anisindione        DB01125              Active                   0.815153
                             COC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O
Econazole          DB01127              Active                   0.908391
                             ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Proguanil          DB01131              Active
                             CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1 0.873827
Desipramine        DB01151              Active
                             CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2  0.708019
Sertaconazole      DB01153              Active                   0.750374
                             ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl
Bupropion          DB01156              Active
                             CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 0.941551
Procarbazine       DB01168              Active
                             CNNCC1=CC=C(C=C1)C(=O)NC(C)C        0.941046
Pergolide          DB01186              Active                   0.830866
                             [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSC)CN2CCC
Ciclopirox         DB01188              Active
                             CC1=CC(=O)N(O)C(=C1)C1CCCCC1        0.523226
Dexfenfluramine    DB01191              Active
                             CCNC(C)CC1=CC(=CC=C1)C(F)(F)F       0.840188
Nadolol            DB01203              Active                   0.507386
                             CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
Flumazenil         DB01205              Active                   0.644046
                             CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1
Dezocine           DB01209              Active                   0.888051
                             [H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(CCCCC1)C2N
Levobunolol        DB01210              Active                   0.906369
                             CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
Metipranolol       DB01214              Active                   0.632647
                             CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
Estazolam          DB01215              Active                   0.889805
                             ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
Encainide          DB01228              Active                   0.855909
                             COC1=CC=C(C=C1)C(=O)NC1=C(C=CC=C1)C(C)CN1CCCCC1
Gemfibrozil        DB01241              Active
                             CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C10.825578
Chloroxine         DB01243              Active
                             OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2        0.813383
Isocarboxazid      DB01247              Active
                             CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1 0.974527
Olsalazine         DB01250              Active                   0.603824
                             OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC(C(O)=O)=C(O)C=C1
Mitiglinide        DB01252              Active                   0.544746
                             OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1
Lumiracoxib        DB01283              Active                   0.953542
                             CC1=CC(CC(O)=O)=C(NC2=C(Cl)C=CC=C2F)C=C1
Fenoterol          DB01288              Active                   0.937577
                             CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
Tasosartan         DB01349              Active                   0.584104
                             CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=C(C=CC=C3)C3=NNN=N3)C2=
Bezafibrate        DB01393              Active                   0.646079
                             CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
Salsalate          DB01399              Active                   0.933182
                             OC(=O)C1=C(OC(=O)C2=C(O)C=CC=C2)C=CC=C1
Clenbuterol        DB01407              Active
                             CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C10.980101
Aminophenazone     DB01424              Active
                             CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1  0.579127
Amrinone           DB01427              Active
                             NC1=CC(=CNC1=O)C1=CC=NC=C1           0.62722
Oxybenzone         DB01428              Active
                             COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1   0.98837
Antipyrine         DB01435              Active
                             CN1N(C(=O)C=C1C)C1=CC=CC=C1         0.840633
Phenazopyridine    DB01438              Active
                             NC1=CC=C(\N=N\C2=CC=CC=C2)C(N)=N1   0.956418
Bromazepam         DB01558              Active                   0.737382
                             BrC1=CC2=C(NC(=O)CN=C2C2=NC=CC=C2)C=C1
Fludiazepam        DB01567              Active                   0.791658
                             CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1
Prazepam           DB01588              Active                   0.782904
                             ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
Tiaprofenic acid   DB01600              Active
                             CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C10.91026
Deferasirox        DB01609              Active                   0.940645
                             OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
Phenindamine       DB01619              Active                   0.597516
                             CN1CCC2=C(C1)C(C1=C2C=CC=C1)C1=CC=CC=C1
Niflumic Acid      DB04552              Active                   0.724076
                             OC(=O)C1=CC=CN=C1NC1=CC(=CC=C1)C(F)(F)F
Estriol            DB04573              Active                   0.575366
                             [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@
Bifonazole         DB04794              Active                   0.788364
                             C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
Chlophedianol      DB04837              Active                   0.568694
                             CN(C)CCC(O)(C1=CC=CC=C1)C1=C(Cl)C=CC=C1
Nebivolol                      DB04861             Active                   0.659247
                                         OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
Enoximone                      DB04880             Active
                                         CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N10.937548
Tamibarotene                   DB04942             Active                   0.932071
                                         CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2
Lofexidine                     DB04948             Active
                                         CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1 0.957468
Ibudilast                      DB05266             Active
                                         CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C 0.875597
Rotigotine Transdermal Patch   DB05271             Active                   0.854484
                                         CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O
Rimonabant                     DB06155             Active                    0.83873
                                         CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
Xylometazoline                 DB06694             Active
                                         CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C 0.973257
Levonordefrin                  DB06707             Active
                                         C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1 0.715847
Naphazoline                    DB06711             Active
                                         C(C1=NCCN1)C1=CC=CC2=CC=CC=C12 0.724409
Norelgestromin                 DB06713             Active                   0.559551
                                         CCC12CCC3C(CCC4=CC(CCC34)=NO)C1CCC2(O)C#C
Nepafenac                      DB06802             Active                   0.903361
                                         NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
Niclosamide                    DB06803             Active                   0.957389
                                         OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
Diloxanide                     DB08792             Active                   0.960225
                                         CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1
Salicylamide                   DB08797             Active
                                         NC(=O)C1=C(O)C=CC=C1               0.720928
Antazoline                     DB08799             Active                   0.563328
                                         C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1
Isothipendyl                   DB08802             Active                   0.636627
                                         CC(CN1C2=NC=CC=C2SC2=C1C=CC=C2)N(C)C
Tymazoline                     DB08803             Active
                                         CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1 0.927726
Bupranolol                     DB08808             Active
                                         CC1=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1 0.822589

Cyanocobalamin                 DB00115    ######## Inactive                        0
Tetrahydrofolic acid           DB00116              Inactive                       0
                                         NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=
L-Histidine                    DB00117              Inactive
                                         N[C@@H](CC1=CN=CN1)C(O)=O                 0
S-Adenosylmethionine           DB00118              Inactive                0.000015
                                         C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2
Pyruvic acid                   DB00119              Inactive
                                         CC(=O)C(O)=O                              0
L-Phenylalanine                DB00120              Inactive
                                         N[C@@H](CC1=CC=CC=C1)C(O)=O        0.052685
Biotin                         DB00121              Inactive                       0
                                         [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
Choline                        DB00122              Inactive
                                         C[N+](C)(C)CCO                            0
L-Lysine                       DB00123              Inactive
                                         NCCCC[C@H](N)C(O)=O                       0
L-Arginine                     DB00125              Inactive
                                         N[C@@H](CCCNC(N)=N)C(O)=O                 0
Vitamin C                      DB00126              Inactive
                                         OC[C@H](O)[C@H]1OC(=O)C(O)=C1O            0
Spermine                       DB00127              Inactive
                                         NCCCNCCCCNCCCN                            0
L-Aspartic Acid                DB00128              Inactive
                                         N[C@@H](CC(O)=O)C(O)=O                    0
L-Ornithine                    DB00129              Inactive
                                         NCCC[C@H](N)C(O)=O                        0
L-Glutamine                    DB00130              Inactive
                                         N[C@@H](CCC(N)=O)C(O)=O                   0
Adenosine monophosphate        DB00131              Inactive                       0
                                         NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H
Alpha-Linolenic Acid           DB00132              Inactive
                                         CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O          0
L-Serine                       DB00133              Inactive
                                         N[C@@H](CO)C(O)=O                         0
L-Methionine                   DB00134              Inactive
                                         CSCC[C@H](N)C(O)=O                        0
L-Tyrosine                     DB00135              Inactive
                                         N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 0.119045
Calcitriol                     DB00136              Inactive                0.001529
                                         [H][C@@]1(CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)
Xanthophyll                    DB00137              Inactive                       0
                                         CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=
L-Cystine                      DB00138              Inactive
                                         N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O         0
Succinic acid                  DB00139              Inactive
                                         OC(=O)CCC(O)=O                            0
Riboflavin                     DB00140              Inactive                0.000006
                                         CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C
N-Acetyl-D-glucosamine         DB00141              Inactive                       0
                                         CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
L-Glutamic Acid                DB00142              Inactive
                                         N[C@@H](CCC(O)=O)C(O)=O                   0
Glutathione                DB00143             Inactive                       0
                                     N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
Phosphatidylserine         DB00144             Inactive                       0
                                     CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O
Glycine                    DB00145   NCC(O)=O Inactive                        0
Calcidiol                  DB00146             Inactive                0.000249
                                     [H][C@@]1(CCC2[C@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C)[C@H](C)CC
Pyridoxal                  DB00147             Inactive
                                     CC1=NC=C(CO)C(C=O)=C1O             0.48092
Creatine                   DB00148             Inactive
                                     CN(CC(O)=O)C(N)=N                        0
L-Leucine                  DB00149             Inactive
                                     CC(C)CC(N)C(O)=O                         0
L-Cysteine                 DB00151             Inactive
                                     N[C@@H](CS)C(O)=O                        0
Thiamine                   DB00152             Inactive
                                     CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 0.0006
Ergocalciferol             DB00153             Inactive                0.000106
                                     [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C
gamma-Homolinolenic acid   DB00154             Inactive
                                     CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O       0
L-Citrulline               DB00155             Inactive
                                     N[C@@H](CCCNC(N)=O)C(O)=O                0
L-Threonine                DB00156             Inactive
                                     C[C@@H](O)[C@H](N)C(O)=O                 0
NADH                       DB00157             Inactive                       0
                                     NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C
Folic Acid                 DB00158             Inactive                       0
                                     NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C
Icosapent                  DB00159             Inactive
                                     CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O0
L-Alanine                  DB00160             Inactive
                                     C[C@H](N)C(O)=O                          0
L-Valine                   DB00161             Inactive
                                     CC(C)[C@H](N)C(O)=O                      0
Vitamin A                  DB00162             Inactive                0.014601
                                     CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
Vitamin E                  DB00163             Inactive                0.000094
                                     CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O
Pyridoxine                 DB00165             Inactive
                                     CC1=NC=C(CO)C(CO)=C1O             0.154058
Lipoic Acid                DB00166             Inactive
                                     OC(=O)CCCC[C@@H]1CCSS1                   0
L-Isoleucine               DB00167             Inactive
                                     CC[C@H](C)[C@H](N)C(O)=O                 0
Aspartame                  DB00168             Inactive                0.000132
                                     COC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(O)=O
Cholecalciferol            DB00169             Inactive                0.000022
                                     [H][C@@]1(CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C)[C
Menadione                  DB00170             Inactive
                                     CC1=CC(=O)C2=C(C=CC=C2)C1=O       0.250937
Adenosine triphosphate     DB00171             Inactive                       0
                                     NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OP
L-Proline                  DB00172             Inactive
                                     OC(=O)[C@@H]1CCCN1                       0
Adenine                    DB00173             Inactive
                                     NC1=NC=NC2=C1NC=N2                0.049324
L-Asparagine               DB00174             Inactive
                                     N[C@@H](CC(N)=O)C(O)=O                   0
Pravastatin                DB00175             Inactive                       0
                                     [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C
Fluvoxamine                DB00176             Inactive                0.140058
                                     COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
Valsartan                  DB00177             Inactive                0.003506
                                     CCCCC(=O)N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)[C@@H](C(C)C)
Ramipril                   DB00178             Inactive                0.000044
                                     [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H
Flunisolide                DB00180             Inactive                0.000001
                                     [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@
Amphetamine                DB00182             Inactive
                                     C[C@H](N)CC1=CC=CC=C1             0.007165
Pentagastrin               DB00183             Inactive                       0
                                     CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OCC(C)
Nicotine                   DB00184             Inactive
                                     CN1CCCC1C1=CC=CN=C1               0.000242
Cevimeline                 DB00185             Inactive
                                     C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1           0
Esmolol                    DB00187             Inactive
                                     COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C10.00665
Bortezomib                 DB00188             Inactive                0.000244
                                     CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=NC=CN=C1)B(O
Ethchlorvynol              DB00189             Inactive
                                     CCC(O)(\C=C\Cl)C#C                0.231713
Carbidopa                  DB00190             Inactive                0.124441
                                     C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O
Phentermine                DB00191             Inactive
                                     CC(C)(N)CC1=CC=CC=C1              0.018015
Tramadol                   DB00193             Inactive                0.026771
                                     COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
Vidarabine                 DB00194             Inactive                0.000009
                                     O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Betaxolol                  DB00195             Inactive                0.003972
                                     CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
Oseltamivir         DB00198              Inactive                        0
                              CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Erythromycin        DB00199              Inactive                        0
                              CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Hydroxocobalamin    DB00200    ######## Inactive                         0
Caffeine            DB00201              Inactive
                              CN1C=NC2=C1C(=O)N(C)C(=O)N2C         0.00002
Succinylcholine     DB00202              Inactive
                              C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C 0
Sildenafil          DB00203              Inactive                        0
                              CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)C
Dofetilide          DB00204              Inactive                        0
                              CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
Reserpine           DB00206              Inactive                        0
                              [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H
Azithromycin        DB00207              Inactive                        0
                              CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Ticlopidine         DB00208              Inactive
                              ClC1=C(CN2CCC3=C(C2)C=CS3)C=CC=C10.258286
Trospium            DB00209              Inactive                0.217839
                              OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
Adapalene           DB00210              Inactive                0.001066
                              COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1
Midodrine           DB00211              Inactive
                              COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 0.052091
Remikiren           DB00212              Inactive                        0
                              CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C
Pantoprazole        DB00213              Inactive                        0
                              COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1
Torasemide          DB00214              Inactive                0.000946
                              CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC(C)=CC=C2)C=CN=C1
Citalopram          DB00215              Inactive                0.003051
                              CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
Eletriptan          DB00216              Inactive                0.000253
                              CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
Bethanidine         DB00217              Inactive                0.000293
                              OC(=O)[C@@H]1CC(=C\C=[N+]2/[C@@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O
Moxifloxacin        DB00218              Inactive                        0
                              [H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(OC)C2=C(C=C1F)C(=O)C(=CN2C1C
Oxyphenonium        DB00219              Inactive                0.000001
                              CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Nelfinavir          DB00220              Inactive                0.000001
                              [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=
Glimepiride         DB00222              Inactive                        0
                              CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1
Diflorasone         DB00223              Inactive                        0
                              [H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H]
Indinavir           DB00224              Inactive                        0
                              CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](
Gadodiamide         DB00225              Inactive                        0
                              O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=
Guanadrel Sulfate   DB00226              Inactive
                              NC(N)=NCC1COC2(CCCCC2)O1                   0
Lovastatin          DB00227              Inactive                0.000022
                              [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C
Enflurane           DB00228              Inactive
                              FC(F)OC(F)(F)C(F)Cl                        0
Cefotiam            DB00229              Inactive                        0
                              [H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC
Pregabalin          DB00230              Inactive
                              CC(C)C[C@H](CN)CC(O)=O                     0
Methyclothiazide    DB00232              Inactive                0.000053
                              CN1C(CCl)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O
Milrinone           DB00235              Inactive
                              CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1  0.110548
Pipobroman          DB00236              Inactive
                              BrCCC(=O)N1CCN(CC1)C(=O)CCBr               0
Butabarbital        DB00237              Inactive
                              CCC(C)C1(CC)C(=O)NC(=O)NC1=O               0
Alclometasone       DB00240              Inactive                        0
                              [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C
Butalbital          DB00241              Inactive
                              CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O             0
Cladribine          DB00242              Inactive                0.056833
                              NC1=NC(Cl)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
Ranolazine          DB00243              Inactive                0.000007
                              COC1=C(OCC(O)CN2CCN(CC(=O)NC3=C(C)C=CC=C3C)CC2)C=CC=C1
Mesalazine          DB00244              Inactive
                              NC1=CC=C(O)C(=C1)C(O)=O            0.361347
Benztropine         DB00245              Inactive                0.319107
                              [H][C@@]12CC[C@]([H])(CC(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
Ziprasidone         DB00246              Inactive                0.000457
                              ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2
Methysergide        DB00247              Inactive                0.032069
                              [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H]
Cabergoline         DB00248              Inactive                0.000013
                              [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@H](CN2CC=C)C(=O)
Idoxuridine         DB00249              Inactive                0.002566
                              OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O
Dapsone             DB00250              Inactive                0.001639
                              NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
Terconazole         DB00251              Inactive                0.000843
                              CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(C
Phenytoin              DB00252              Inactive                 0.340087
                                 O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1
Medrysone              DB00253              Inactive                 0.000145
                                 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2(
Doxycycline            DB00254              Inactive                        0
                                 [H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(
Lymecycline            DB00256              Inactive                        0
                                 [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@
Calcium Acetate        DB00258              Inactive
                                 [Ca++].CC([O-])=O.CC([O-])=O               0
Sulfanilamide          DB00259              Inactive
                                 NC1=CC=C(C=C1)S(N)(=O)=O            0.000361
Cycloserine            DB00260   NC1CONC1=O Inactive                        0
Anagrelide             DB00261              Inactive                 0.031617
                                 Cl.ClC1=C(Cl)C2=C(C=C1)N=C1NC(=O)CN1C2
Carmustine             DB00262              Inactive
                                 ClCCNC(=O)N(CCCl)N=O                       0
Sulfisoxazole          DB00263              Inactive                 0.018059
                                 CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
Metoprolol             DB00264              Inactive
                                 COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 0.031403
Crotamiton             DB00265              Inactive
                                 CCN(C(=O)C=CC)C1=C(C)C=CC=C1         0.27983
Dicumarol              DB00266              Inactive                 0.012473
                                 OC1=C(CC2=C(O)OC3=C(C=CC=C3)C2=O)C(=O)C2=C(O1)C=CC=C2
Cefmenoxime            DB00267              Inactive                        0
                                 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC)\C1=C
Isradipine             DB00270              Inactive                 0.105182
                                 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
Diatrizoate            DB00271              Inactive                 0.000595
                                 CC(=O)NC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I
Betazole               DB00272              Inactive
                                 NCCC1=CC=NN1                               0
Topiramate             DB00273              Inactive                        0
                                 [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])O
Cefmetazole            DB00274              Inactive                        0
                                 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)
Olmesartan             DB00275              Inactive                        0
                                 CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)C(=O)OCC1=
Amsacrine              DB00276              Inactive                  0.00051
                                 COC1=C(NC2=C3C=CC=CC3=NC3=C2C=CC=C3)C=CC(NS(C)(=O)=O)=C1
Theophylline           DB00277              Inactive
                                 CN1C2=C(NC=N2)C(=O)N(C)C1=O         0.000074
Argatroban             DB00278              Inactive                        0
                                 C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1
Liothyronine           DB00279              Inactive                 0.001084
                                 N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
Disopyramide           DB00280              Inactive                 0.027074
                                 CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
Lidocaine              DB00281              Inactive
                                 CCN(CC)CC(=O)NC1=C(C)C=CC=C1C       0.075317
Pamidronate            DB00282              Inactive
                                 NCCC(O)(P(O)(O)=O)P(O)(O)=O                0
Clemastine             DB00283              Inactive                 0.337808
                                 CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Acarbose               DB00284              Inactive                        0
                                 C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO
Venlafaxine            DB00285              Inactive
                                 COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 0.124041
Conjugated Estrogens   DB00286              Inactive                 0.000051
                                 [Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=
Travoprost             DB00287              Inactive                 0.000003
                                 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@
Amcinonide             DB00288              Inactive                        0
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)
Bleomycin              DB00290              Inactive                        0
                                 C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H
Chlorambucil           DB00291              Inactive
                                 OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl 0.267501
Raltitrexed            DB00293              Inactive                        0
                                 CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O
Etonogestrel           DB00294              Inactive                 0.274883
                                 CCC12CC(=C)C3C(CCC4=CC(=O)CCC34)C1CC[C@@]2(O)C#C
Morphine               DB00295              Inactive                 0.115258
                                 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C
Ropivacaine            DB00296              Inactive
                                 CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C0.448392
Bupivacaine            DB00297              Inactive
                                 CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C   0.050168
Dapiprazole            DB00298              Inactive                 0.038036
                                 CC1=C(C=CC=C1)N1CCN(CCC2=NN=C3CCCCN23)CC1
Penciclovir            DB00299              Inactive
                                 NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2  0.003831
Tenofovir              DB00300              Inactive                 0.000363
                                 C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O
Flucloxacillin         DB00301              Inactive                 0.018264
                                 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Tranexamic Acid        DB00302              Inactive
                                 NCC1CCC(CC1)C(O)=O                         0
Ertapenem              DB00303              Inactive                 0.000013
                                 [H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C
Desogestrel            DB00304              Inactive                 0.295486
                                 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])C
Mitomycin            DB00305              Inactive                         0
                               CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=
Talbutal             DB00306              Inactive
                               CCC(C)C1(CC=C)C(=O)N(C)C(=O)N(C)C1=O        0
Bexarotene           DB00307              Inactive                  0.303615
                               CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
Ibutilide            DB00308              Inactive
                               CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 0
Vindesine            DB00309              Inactive                         0
                               [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@]5([H])CN(C[C
Chlorthalidone       DB00310              Inactive                  0.000687
                               NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=C1C=CC=C2
Ethoxzolamide        DB00311              Inactive
                               CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O   0.000332
Pentobarbital        DB00312              Inactive
                               CCCC(C)C1(CC)C(=O)NC(=O)NC1=O               0
Valproic Acid        DB00313              Inactive
                               CCCC(CCC)C(O)=O                             0
Capreomycin          DB00314              Inactive                         0
                               [H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@
Zolmitriptan         DB00315              Inactive                  0.308637
                               CN(C)CCC1=CNC2=C1C=C(C[C@@H]1COC(=O)N1)C=C2
Acetaminophen        DB00316              Inactive
                               CC(=O)NC1=CC=C(O)C=C1                0.137559
Gefitinib            DB00317              Inactive                   0.00172
                               COC1=CC2=C(C=C1OCCCN1CCOCC1)C(NC1=CC(Cl)=C(F)C=C1)=NC=N2
Codeine              DB00318              Inactive                  0.092877
                               [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])
Piperacillin         DB00319              Inactive                         0
                               [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1
Dihydroergotamine    DB00320              Inactive                         0
                               [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C
Amitriptyline        DB00321              Inactive                  0.198738
                               CN(C)CCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2
Floxuridine          DB00322              Inactive                  0.000173
                               OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O
Fluorometholone      DB00324              Inactive                  0.011978
                               [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([
Nitroprusside        DB00325              Inactive
                               O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N            0
Calcium Gluceptate   DB00326              Inactive                         0
                               [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C
Hydromorphone        DB00327              Inactive                  0.039517
                               [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C
Indomethacin         DB00328              Inactive                   0.32228
                               COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
Ethambutol           DB00330              Inactive
                               CCC(CO)NCCNC(CC)CO                          0
Metformin            DB00331              Inactive
                               CN(C)C(=N)NC(N)=N                           0
Ipratropium          DB00332              Inactive                  0.216061
                               [H][C@@]12CC[C@]([H])(CC(C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C
Methadone            DB00333              Inactive                  0.045361
                               CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Olanzapine           DB00334              Inactive                  0.000607
                               CN1CCN(CC1)C1=C2C=C(C)SC2=NC2=C(N1)C=CC=C2
Atenolol             DB00335              Inactive
                               CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C10.043999
Nitrofurazone        DB00336              Inactive
                               NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O  0.000042
Pimecrolimus         DB00337              Inactive                         0
                               [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([
Omeprazole           DB00338              Inactive                  0.000002
                               COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
Pyrazinamide         DB00339              Inactive
                               NC(=O)C1=NC=CN=C1                           0
Metixene             DB00340              Inactive                  0.358091
                               CN1CCCC(CC2C3=C(SC4=C2C=CC=C4)C=CC=C3)C1
Cetirizine           DB00341              Inactive                  0.000347
                               OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Terfenadine          DB00342              Inactive                  0.001184
                               CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC
Diltiazem            DB00343              Inactive                  0.000024
                               COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC
Aminohippurate       DB00345              Inactive
                               NC1=CC=C(C=C1)C(=O)NCC(O)=O          0.478678
Alfuzosin            DB00346              Inactive                  0.000233
                               COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1
Trimethadione        DB00347              Inactive
                               CN1C(=O)OC(C)(C)C1=O                        0
Nitisinone           DB00348              Inactive                  0.008309
                               [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O
Clobazam             DB00349              Inactive                  0.329105
                               CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O
Minoxidil            DB00350              Inactive
                               NC1=NC(=CC(N)=[N+]1[O-])N1CCCCC1 0.00001
Megestrol            DB00351              Inactive                  0.021647
                               [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C
Thioguanine          DB00352              Inactive
                               NC1=NC(=S)C2=C(N1)N=CN2               0.03483
Methylergonovine     DB00353              Inactive                  0.214706
                               [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](CC
Buclizine            DB00354              Inactive                  0.001114
                               CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
Aztreonam             DB00355              Inactive                       0
                                C[C@H]1[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)\C2=CSC([NH3+])=N2)C(=O)N
Chlorzoxazone         DB00356              Inactive
                                ClC1=CC2=C(OC(=O)N2)C=C1           0.485865
Aminoglutethimide     DB00357              Inactive
                                CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 0.022716
Mefloquine            DB00358              Inactive                0.280547
                                OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
Sulfadiazine          DB00359              Inactive
                                NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N10.008285
Tetrahydrobiopterin   DB00360              Inactive
                                CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2 0.000762
Vinorelbine           DB00361              Inactive                       0
                                [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(CC5CN(CC(CC)=C5)C
Anidulafungin         DB00362              Inactive                0.000015
                                [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O
Clozapine             DB00363              Inactive                0.011177
                                CN1CCN(CC1)C1=NC2=C(NC3=C1C=CC=C3)C=CC(Cl)=C2
Sucralfate            DB00364              Inactive                       0
                                O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O
Grepafloxacin         DB00365              Inactive                0.000002
                                CC1CN(CCN1)C1=CC2=C(C(=O)C(=CN2C2CC2)C(O)=O)C(C)=C1F
Doxylamine            DB00366              Inactive                0.055417
                                CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1
Levonorgestrel        DB00367              Inactive                 0.27956
                                [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(
Cidofovir             DB00369              Inactive
                                NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1   0
Mirtazapine           DB00370              Inactive                0.010655
                                CN1CCN2C(C1)C1=C(CC3=CC=CN=C23)C=CC=C1
Meprobamate           DB00371              Inactive
                                CCCC(C)(COC(N)=O)COC(N)=O                 0
Thiethylperazine      DB00372              Inactive                0.015586
                                CCSC1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1
Timolol               DB00373              Inactive
                                CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1 0
Treprostinil          DB00374              Inactive                 0.01618
                                [H][C@@]12C[C@H](O)[C@@H](CC[C@H](O)CCCCC)[C@]1([H])CC1=C(C2)C
Colestipol            DB00375              Inactive
                                ClCC1CO1.NCCNCCNCCNCCN                    0
Trihexyphenidyl       DB00376              Inactive
                                OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C10.018179
Palonosetron          DB00377              Inactive                0.068884
                                [H][C@]12CCCC3=CC=CC(C(=O)N(C1)[C@@H]1CN4CCC1CC4)=C23
Dydrogesterone        DB00378              Inactive                0.013398
                                [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=
Dexrazoxane           DB00380              Inactive
                                C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C10
Amlodipine            DB00381              Inactive                0.000002
                                CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC
Tacrine               DB00382              Inactive
                                NC1=C2CCCCC2=NC2=C1C=CC=C2         0.486508
Oxyphencyclimine      DB00383              Inactive                0.000228
                                CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Triamterene           DB00384              Inactive                0.399184
                                NC1=NC2=C(N=C(C3=CC=CC=C3)C(N)=N2)C(N)=N1
Valrubicin            DB00385              Inactive                       0
                                CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)
Procyclidine          DB00387              Inactive
                                OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 0.019339
Phenylephrine         DB00388              Inactive
                                CNC[C@H](O)C1=CC(O)=CC=C1          0.498264
Carbimazole           DB00389              Inactive
                                CCOC(=O)N1C=CN(C)C1=S                     0
Digoxin               DB00390              Inactive                       0
                                [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)C(CC[C@]34O)C3=
Sulpiride             DB00391              Inactive
                                CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O 0
Ethopropazine         DB00392              Inactive                0.270106
                                CCN(CC)C(C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2
Nimodipine            DB00393              Inactive                0.000004
                                COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
Beclomethasone        DB00394              Inactive                0.006188
                                [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl
Carisoprodol          DB00395              Inactive
                                CCCC(C)(COC(N)=O)COC(=O)NC(C)C            0
Progesterone          DB00396              Inactive                0.000091
                                [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2
Phenylpropanolamine   DB00397              Inactive
                                C[C@@H](N)[C@@H](O)C1=CC=CC=C1 0.032218
Sorafenib             DB00398              Inactive                0.007923
                                CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C
Zoledronate           DB00399              Inactive
                                OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O        0
Griseofulvin          DB00400              Inactive                0.002336
                                COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
Nisoldipine           DB00401              Inactive                0.001774
                                COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)C
Eszopiclone           DB00402              Inactive                0.000027
                                CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
Ceruletide            DB00403              Inactive                       0
                                CCCC[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@
Gentian Violet        DB00406              Inactive                0.101405
                                CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C
Ardeparin                 DB00407                  Inactive                     0
                                    CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Loxapine                  DB00408                  Inactive              0.006448
                                    CN1CCN(CC1)C1=NC2=C(OC3=C1C=C(Cl)C=C3)C=CC=C2
Remoxipride               DB00409                  Inactive               0.00183
                                    CCN1CCC[C@H]1CNC(=O)C1=C(OC)C(Br)=CC=C1OC
Mupirocin                 DB00410                  Inactive                     0
                                    C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O
Carbachol                 DB00411                  Inactive
                                    C[N+](C)(C)CCOC(N)=O                        0
Rosiglitazone             DB00412                  Inactive              0.018349
                                    CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1
Pramipexole               DB00413                  Inactive
                                    CCCN[C@@H]1CCC2=C(C1)SC(N)=N2 0.000026
Acetohexamide             DB00414                  Inactive              0.002712
                                    CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
Ampicillin                DB00415                  Inactive               0.00136
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Metocurine Iodide         DB00416                  Inactive                     0
                                    [I-].[I-].[H][C@]12CC3=CC=C(OC4=C(OC)C(OC)=CC5=C4[C@@]([H])(CC4=CC
Penicillin V              DB00417                  Inactive              0.003612
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=
Secobarbital              DB00418                  Inactive
                                    CCC[C@@H](C)C1(CC=C)C(=O)NC(=O)NC1=O 0
Miglustat                 DB00419                  Inactive
                                    CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO    0
Promazine                 DB00420                  Inactive
                                    CN(C)CCCN1C2=C(SC3=C1C=CC=C3)C=CC=C2 0.388587
Spironolactone            DB00421                  Inactive              0.000007
                                    [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H
Methylphenidate           DB00422                  Inactive
                                    COC(=O)C(C1CCCCN1)C1=CC=CC=C1 0.420512
Methocarbamol             DB00423                  Inactive
                                    COC1=C(OCC(O)COC(N)=O)C=CC=C1 0.011144
Hyoscyamine               DB00424                  Inactive              0.203845
                                    CN1C2CCC1CC(C2)OC(=O)[C@H](CO)C1=CC=CC=C1
Famciclovir               DB00426                  Inactive              0.000014
                                    CC(=O)OCC(CCN1C=NC2=C1N=C(N)N=C2)COC(C)=O
Streptozocin              DB00428                  Inactive                     0
                                    CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Carboprost Tromethamine   DB00429                  Inactive                     0
                                    CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(
Cefpiramide               DB00430                  Inactive                     0
                                    [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)C2NC(=O)[C@H](NC(=O)C1=CN
Lindane                   DB00431                  Inactive
                                    ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl                0
Trifluridine              DB00432                  Inactive              0.000452
                                    OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F
Prochlorperazine          DB00433                  Inactive              0.158578
                                    CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Cyproheptadine            DB00434                  Inactive              0.169897
                                    CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
Nitric Oxide              DB00435   [N]=O          Inactive                     0
Bendroflumethiazide       DB00436                  Inactive              0.000017
                                    NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
Allopurinol               DB00437                  Inactive
                                    O=C1N=CN=C2NNC=C12                   0.029497
Ceftazidime               DB00438                  Inactive                     0
                                    [H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C
Trimethoprim              DB00440                  Inactive
                                    COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC0.423579
Gemcitabine               DB00441                  Inactive              0.000058
                                    NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
Entecavir                 DB00442                  Inactive              0.000084
                                    NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C
Betamethasone             DB00443                  Inactive              0.006013
                                    [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)
Teniposide                DB00444                  Inactive                     0
                                    [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3
Epirubicin                DB00445                  Inactive                     0
                                    COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Chloramphenicol           DB00446                  Inactive              0.242704
                                    OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O
Loracarbef                DB00447                  Inactive              0.000038
                                    O.N[C@@H](C(=O)NC1C2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1
Lansoprazole              DB00448                  Inactive                     0
                                    CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=C(N1)C=CC=C2
Dipivefrin                DB00449                  Inactive              0.056026
                                    CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1
Droperidol                DB00450                  Inactive              0.000031
                                    FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=C1C=CC=C2
Levothyroxine             DB00451                  Inactive                     0
                                    N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
Framycetin                DB00452                  Inactive                     0
                                    NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Clomocycline              DB00453                  Inactive                     0
                                    [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC(Cl)=C4[C@@]3(C)O)=C(O)
Meperidine                DB00454                  Inactive
                                    CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 0.004731
Cefalotin                 DB00456                  Inactive                     0
                                    [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O
Prazosin                  DB00457                  Inactive              0.000177
                                    COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1=CC=CO1
Imipramine                  DB00458               Inactive                0.153667
                                      CN(C)CCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2
Verteporfin                 DB00460               Inactive                        0
                                      COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=
Methylscopolamine           DB00462               Inactive                0.000021
                                      [Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](C
Metharbital                 DB00463               Inactive
                                      CCC1(CC)C(=O)NC(=O)N(C)C1=O                 0
Sodium Tetradecyl Sulfate   DB00464               Inactive
                                      CCCCCCCCCCCCCCOS(O)(=O)=O                   0
Picrotoxin                  DB00466               Inactive                        0
                                      [H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C
Enoxacin                    DB00467               Inactive                0.000006
                                      CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N1CCNCC1)C(F)=C2
Tenoxicam                   DB00469               Inactive                0.000655
                                      CN1S(=O)(=O)C2=C(SC=C2)C(=O)\C1=C(\O)NC1=NC=CC=C1
Montelukast                 DB00471               Inactive                0.000001
                                      CC(C)(O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C2=CC(\C=C\C3=NC4=C(C=CC
Hexylcaine                  DB00473               Inactive
                                      CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1 0.149354
Methohexital                DB00474               Inactive
                                      CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O0.024449
Chlordiazepoxide            DB00475               Inactive                0.046939
                                      C\N=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N\1
Chlorpromazine              DB00477               Inactive                0.420199
                                      CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2
Rimantadine                 DB00478               Inactive
                                      CC(N)C12CC3CC(CC(C3)C1)C2                   0
Amikacin                    DB00479               Inactive                        0
                                      NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C
Lenalidomide                DB00480               Inactive
                                      NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O 0.003462
Raloxifene                  DB00481               Inactive                0.154024
                                      OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O
Celecoxib                   DB00482               Inactive                0.007422
                                      CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
Gallamine Triethiodide      DB00483               Inactive
                                      CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC 0
Dicloxacillin               DB00485               Inactive                0.025543
                                      [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Nabilone                    DB00486               Inactive                0.327615
                                      [H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(=C1)C(C)(C)CCC
Pefloxacin                  DB00487               Inactive                        0
                                      CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2
Altretamine                 DB00488               Inactive
                                      CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C              0
Sotalol                     DB00489               Inactive
                                      CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 0.004334
Buspirone                   DB00490               Inactive                        0
                                      O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
Miglitol                    DB00491               Inactive
                                      OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO     0
Fosinopril                  DB00492               Inactive                        0
                                      CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=
Cefotaxime                  DB00493               Inactive                        0
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=NOC)C1=CSC(N)=N1
Entacapone                  DB00494               Inactive                0.002523
                                      CCN(CC)C(=O)C(\C#N)=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
Zidovudine                  DB00495               Inactive                0.000572
                                      CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
Darifenacin                 DB00496               Inactive                 0.00812
                                      NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC
Oxycodone                   DB00497               Inactive                 0.00922
                                      [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)C
Cimetidine                  DB00501               Inactive
                                      C\N=C(\NCCSCC1=C(C)NC=N1)NC#N 0.000028
Haloperidol                 DB00502               Inactive                0.005981
                                      OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Ritonavir                   DB00503               Inactive                        0
                                      CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@
Tridihexethyl               DB00505               Inactive                   0.0065
                                      CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1
Norgestrel                  DB00506               Inactive                 0.27956
                                      [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(
Nitazoxanide                DB00507               Inactive                0.139112
                                      CC(=O)OC1=C(C=CC=C1)C(=O)NC1=NC=C(S1)[N+]([O-])=O
Triflupromazine             DB00508               Inactive                0.232149
                                      CN(C)CCCN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2
Dextrothyroxine             DB00509               Inactive                        0
                                      NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
Divalproex sodium           DB00510               Inactive
                                      [Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O 0
Acetyldigitoxin             DB00511               Inactive                        0
                                      [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O
Vancomycin                  DB00512    ######## Inactive                          0
Aminocaproic Acid           DB00513   NCCCCCC(O)=OInactive                        0
Dextromethorphan            DB00514               Inactive                0.120519
                                      [H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2
Cisplatin                   DB00515               Inactive
                                      N[Pt](N)(Cl)Cl                              0
Bentoquatam                 DB00516               Inactive
                                      O.O=[Si]=O.O=[Al]O[Al]=O                    0
Anisotropine Methylbromide   DB00517               Inactive                       0
                                       [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CCC)CCC)[N+]2(C)C
Trandolapril                 DB00519               Inactive                0.000037
                                       [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OC
Caspofungin                  DB00520               Inactive                       0
                                       CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[
Carteolol                    DB00521               Inactive                0.356946
                                       CC(C)(C)NCC(O)COC1=C2CCC(=O)NC2=CC=C1
Bentiromide                  DB00522               Inactive                0.008117
                                       OC(=O)C1=CC=C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1
Alitretinoin                 DB00523               Inactive                0.203313
                                       CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O
Metolazone                   DB00524               Inactive                0.003523
                                       CC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)C(=O)N1C1=C(C)C=CC=C1
Tolnaftate                   DB00525               Inactive                 0.04839
                                       CN(C(=S)OC1=CC2=C(C=CC=C2)C=C1)C1=CC(C)=CC=C1
Oxaliplatin                  DB00526               Inactive
                                       O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O0
Dibucaine                    DB00527               Inactive                0.000003
                                       CCCCOC1=NC2=C(C=CC=C2)C(=C1)C(=O)NCCN(CC)CC
Lercanidipine                DB00528               Inactive                       0
                                       COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(
Foscarnet                    DB00529               Inactive
                                       OC(=O)P(O)(O)=O                            0
Erlotinib                    DB00530               Inactive                0.003011
                                       COCCOC1=C(OCCOC)C=C2C(NC3=CC(=CC=C3)C#C)=NC=NC2=C1
Cyclophosphamide             DB00531               Inactive
                                       ClCCN(CCCl)P1(=O)NCCCO1                    0
Mephenytoin                  DB00532               Inactive
                                       CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1 0.005403
Chlormerodrin                DB00534               Inactive
                                       COC(CNC(N)=O)C[Hg]Cl                       0
Cefdinir                     DB00535               Inactive                0.000003
                                       [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O
Guanidine                    DB00536   NC(N)=N Inactive                           0
Ciprofloxacin                DB00537               Inactive                0.000004
                                       OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O
Gadoversetamide              DB00538               Inactive                       0
                                       [Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC(
Toremifene                   DB00539               Inactive                0.026511
                                       CN(C)CCOC1=CC=C(C=C1)C(\C1=CC=CC=C1)=C(\CCCl)C1=CC=CC=C1
Vincristine                  DB00541               Inactive                       0
                                       [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@]5([H])CN(C[C
Benazepril                   DB00542               Inactive                0.000322
                                       CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=C(C=CC=C2)N(CC(O)=O)C
Amoxapine                    DB00543               Inactive                0.412784
                                       ClC1=CC2=C(OC3=C(C=CC=C3)N=C2N2CCNCC2)C=C1
Fluorouracil                 DB00544               Inactive
                                       FC1=CNC(=O)NC1=O                    0.000244
Pyridostigmine               DB00545               Inactive
                                       CN(C)C(=O)OC1=CC=C[N+](C)=C1        0.000083
Adinazolam                   DB00546               Inactive                0.174535
                                       CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
Desoximetasone               DB00547               Inactive                0.073211
                                       [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F
Azelaic Acid                 DB00548               Inactive
                                       OC(=O)CCCCCCCC(O)=O                        0
Zafirlukast                  DB00549               Inactive                       0
                                       COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(
Propylthiouracil             DB00550               Inactive
                                       CCCC1=CC(=O)NC(=S)N1                0.004276
Acetohydroxamic Acid         DB00551   CC(=O)NO Inactive                          0
Pentostatin                  DB00552               Inactive                0.000004
                                       OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O
Methoxsalen                  DB00553               Inactive
                                       COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0.040347
Piroxicam                    DB00554               Inactive                0.009991
                                       CN1\C(C(=O)C2=C(C=CC=C2)S1(=O)=O)=C(\O)NC1=NC=CC=C1
Perflutren                   DB00556               Inactive
                                       FC(F)(F)C(F)(F)C(F)(F)F                    0
Hydroxyzine                  DB00557               Inactive                0.000143
                                       OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Zanamivir                    DB00558               Inactive                       0
                                       [H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](
Bosentan                     DB00559               Inactive                       0
                                       COC1=C(OC2=C(OCCO)N=C(N=C2NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)C2=NC
Tigecycline                  DB00560               Inactive                       0
                                       [H][C@@]12CC3=C(C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N
Doxapram                     DB00561               Inactive                0.013104
                                       CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
Benzthiazide                 DB00562               Inactive                0.000004
                                       NS(=O)(=O)C1=CC2=C(NC(CSCC3=CC=CC=C3)=NS2(=O)=O)C=C1Cl
Methotrexate                 DB00563               Inactive                       0
                                       CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O
Cisatracurium Besylate       DB00565               Inactive                       0
                                       [O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C
Succimer                     DB00566               Inactive
                                       OC(=O)C(S)C(S)C(O)=O                       0
Cephalexin                   DB00567               Inactive                0.001053
                                       [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
Cinnarizine                  DB00568               Inactive                0.001365
                                       C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
Fondaparinux sodium      DB00569    ######## Inactive                         0
Vinblastine              DB00570              Inactive                        0
                                   [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@@H]5CN(C[C@
Atropine                 DB00572              Inactive                0.203845
                                   [H][C@]12CC[C@]([H])(CC(C1)OC(=O)C(CO)C1=CC=CC=C1)N2C
Sulfamethizole           DB00576              Inactive                0.008606
                                   CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1
Valaciclovir             DB00577              Inactive                0.000002
                                   CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O
Carbenicillin            DB00578              Inactive                0.000766
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1
Lactulose                DB00581              Inactive                        0
                                   OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@
L-Carnitine              DB00583              Inactive
                                   C[N+](C)(C)C[C@H](O)CC([O-])=O             0
Enalapril                DB00584              Inactive                0.000058
                                   CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)
Nizatidine               DB00585              Inactive
                                   CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O0
Cinalukast               DB00587              Inactive                 0.00506
                                   CCC(CC)(CC(=O)NC1=CC(\C=C\C2=NC(=CS2)C2CCC2)=CC=C1)C(O)=O
Fluticasone Propionate   DB00588              Inactive                0.000001
                                   [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)
Lisuride                 DB00589              Inactive                0.025868
                                   [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
Doxazosin                DB00590              Inactive                0.000047
                                   COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC
Fluocinolone Acetonide   DB00591              Inactive                0.000001
                                   [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)
Piperazine               DB00592   C1CNCCN1 Inactive                          0
Ethosuximide             DB00593              Inactive
                                   CCC1(C)CC(=O)NC1=O                         0
Amiloride                DB00594              Inactive
                                   NC(N)=NC(=O)C1=NC(Cl)=C(N)N=C1N 0.000106
Oxytetracycline          DB00595              Inactive                        0
                                   [H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O
Halobetasol Propionate   DB00596              Inactive                0.000016
                                   [H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F
Gadoteridol              DB00597              Inactive                        0
                                   [Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1
Thiopental               DB00599              Inactive
                                   CCCC(C)C1(CC)C(=O)NC(=S)NC1=O              0
Linezolid                DB00601              Inactive                0.001231
                                   CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
Ivermectin               DB00602    ######## Inactive                         0
Medroxyprogesterone      DB00603              Inactive                0.000095
                                   [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C
Cisapride                DB00604              Inactive                0.000002
                                   COC1CN(CCCOC2=CC=C(F)C=C2)CCC1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1
Sulindac                 DB00605              Inactive                0.000002
                                   CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)=O
Cyclothiazide            DB00606              Inactive                0.000036
                                   NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C2CC3CC2C=C3)C=C1Cl
Nafcillin                DB00607              Inactive                0.000189
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=C1C=
Chloroquine              DB00608              Inactive                0.318739
                                   CCN(CC)CCCC(C)NC1=CC=NC2=C1C=CC(Cl)=C2
Ethionamide              DB00609              Inactive
                                   CCC1=NC=CC(=C1)C(N)=S              0.025126
Metaraminol              DB00610              Inactive
                                   C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 0.482346
Butorphanol              DB00611              Inactive                0.456362
                                   [H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
Bisoprolol               DB00612              Inactive                0.000962
                                   CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
Amodiaquine              DB00613              Inactive                0.245603
                                   CCN(CC)CC1=CC(NC2=CC=NC3=C2C=CC(Cl)=C3)=CC=C1O
Furazolidone             DB00614              Inactive
                                   [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O0.000033
Rifabutin                DB00615              Inactive                        0
                                   CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C
Candoxatril              DB00616              Inactive                        0
                                   COCCOC[C@H](CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CC
Paramethadione           DB00617              Inactive
                                   CCC1(C)OC(=O)N(C)C1=O                      0
Demeclocycline           DB00618              Inactive                        0
                                   [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(=O)\C(=C(\N)O)C(=O)[C@@]3(O)C
Imatinib                 DB00619              Inactive                 0.00148
                                   CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CC=CN=C3)=C
Triamcinolone            DB00620              Inactive                0.000999
                                   [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1
Oxandrolone              DB00621              Inactive                        0
                                   [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@
Nicardipine              DB00622              Inactive                        0
                                   COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1
Fluphenazine             DB00623              Inactive                0.014499
                                   OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Testosterone             DB00624              Inactive                0.000018
                                   [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(
Efavirenz                DB00625              Inactive                0.006646
                                   FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
Bacitracin              DB00626              Inactive               0.003951
                                  CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=
Niacin                  DB00627              Inactive
                                  OC(=O)C1=CC=CN=C1                 0.007566
Alendronate             DB00630              Inactive
                                  NCCCC(O)(P(O)(O)=O)P(O)(O)=O              0
Clofarabine             DB00631              Inactive               0.033948
                                  [H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N=C(Cl)N=C2N
Docosanol               DB00632              Inactive
                                  CCCCCCCCCCCCCCCCCCCCCCO                   0
Sulfacetamide           DB00634              Inactive
                                  CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1    0.003576
Prednisone              DB00635              Inactive               0.001048
                                  [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([
Clofibrate              DB00636              Inactive
                                  CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 0.256347
Astemizole              DB00637              Inactive               0.001052
                                  COC1=CC=C(CCN2CCC(CC2)NC2=NC3=C(C=CC=C3)N2CC2=CC=C(F)C=C2)C=C
Inulin                  DB00638    ######## Inactive                        0
Butoconazole            DB00639              Inactive               0.193956
                                  ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
Adenosine               DB00640              Inactive               0.008389
                                  NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Simvastatin             DB00641              Inactive               0.000018
                                  [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CCC1C[C@@H](
Pemetrexed              DB00642              Inactive               0.000005
                                  NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O
Gonadorelin             DB00644              Inactive                0.00045
                                  CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=C
Dyclonine               DB00645              Inactive
                                  CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 0.233264
Nystatin                DB00646              Inactive                       0
                                  C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC
Propoxyphene            DB00647              Inactive               0.001062
                                  CCC(=O)OC(CC1=CC=CC=C1)(C(C)CN(C)C)C1=CC=CC=C1
Stavudine               DB00649              Inactive               0.001465
                                  CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O
Leucovorin              DB00650              Inactive                       0
                                  NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)
Dyphylline              DB00651              Inactive               0.000017
                                  CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
Magnesium Sulfate       DB00653              Inactive
                                  [Mg++].[O-]S([O-])(=O)=O                  0
Latanoprost             DB00654              Inactive               0.000006
                                  CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@
Estrone                 DB00655              Inactive               0.316808
                                  [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)
Trazodone               DB00656              Inactive               0.006002
                                  ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
Mecamylamine            DB00657              Inactive
                                  CNC1(C)C2CCC(C2)C1(C)C                    0
Sevelamer               DB00658              Inactive
                                  NCC=C.ClCC1CO1                            0
Acamprosate             DB00659              Inactive
                                  CC(=O)NCCCS(O)(=O)=O                      0
Verapamil               DB00661              Inactive               0.000004
                                  COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
Trimethobenzamide       DB00662              Inactive               0.002606
                                  COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1
Flumethasone Pivalate   DB00663              Inactive               0.000001
                                  [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@
Sulfametopyrazine       DB00664              Inactive               0.012513
                                  COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1
Nilutamide              DB00665              Inactive                0.00913
                                  CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
Nafarelin               DB00666              Inactive               0.000052
                                  CC(C)CC(NC(=O)C(CC1=CC2=C(C=CC=C2)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N
Histamine Phosphate     DB00667              Inactive
                                  OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1        0
Sumatriptan             DB00669              Inactive                0.00135
                                  CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
Pirenzepine             DB00670              Inactive                0.00533
                                  CN1CCN(CC(=O)N2C3=NC=CC=C3NC(=O)C3=C2C=CC=C3)CC1
Cefixime                DB00671              Inactive                       0
                                  [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=NOCC(O)=O)C1=CSC(N)=N
Chlorpropamide          DB00672              Inactive
                                  CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C10.006334
Aprepitant              DB00673              Inactive               0.000012
                                  C[C@@H](O[C@@H]1OCCN(CC2=NC(=O)NN2)[C@@H]1C1=CC=C(F)C=C1)C
Galantamine             DB00674              Inactive               0.112605
                                  [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=CC=C(OC)C(O2)=C13
Tamoxifen               DB00675              Inactive               0.025279
                                  CC\C(C1=CC=CC=C1)=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1
Isoflurophate           DB00677              Inactive
                                  CC(C)OP(F)(=O)OC(C)C                      0
Losartan                DB00678              Inactive               0.077768
                                  CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
Thioridazine            DB00679              Inactive               0.238442
                                  CSC1=CC2=C(SC3=C(C=CC=C3)N2CCC2CCCCN2C)C=C1
Moricizine              DB00680              Inactive               0.000173
                                  CCOC(=O)NC1=CC2=C(SC3=C(C=CC=C3)N2C(=O)CCN2CCOCC2)C=C1
Amphotericin B          DB00681              Inactive                       0
                                  [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3
Warfarin                    DB00682               Inactive                0.138948
                                      CC(=O)CC(C1=CC=CC=C1)C1=C(O)OC2=C(C=CC=C2)C1=O
Tobramycin                  DB00684               Inactive                        0
                                      NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[
Trovafloxacin               DB00685               Inactive                0.000001
                                      [H][C@@]12CN(C[C@]1([H])C2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=
Pentosan Polysulfate        DB00686               Inactive                        0
                                      O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@
Fludrocortisone             DB00687               Inactive                0.000009
                                      [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2
Mycophenolate mofetil       DB00688               Inactive                0.000018
                                      COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)OCCN1CCOCC1
Cephaloglycin               DB00689               Inactive                0.000001
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C
Flurazepam                  DB00690               Inactive                0.001617
                                      CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1
Moexipril                   DB00691               Inactive                0.000001
                                      CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(
Daunorubicin                DB00694               Inactive                        0
                                      COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Furosemide                  DB00695               Inactive                0.000446
                                      NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl
Ergotamine                  DB00696               Inactive                        0
                                      [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C
Nitrofurantoin              DB00698               Inactive                0.000001
                                      [O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O
Nicergoline                 DB00699               Inactive                0.000019
                                      [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)[C@]1(C[C@@H](COC(=O)C1=CC(B
Eplerenone                  DB00700               Inactive                        0
                                      [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC1O[C@@]11C2[C@@H](
Amprenavir                  DB00701               Inactive                        0
                                      CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O
Methazolamide               DB00703               Inactive
                                      CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O             0
Naltrexone                  DB00704               Inactive                0.027971
                                      [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]
Delavirdine                 DB00705               Inactive                        0
                                      CC(C)NC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=
Tamsulosin                  DB00706               Inactive                0.000001
                                      CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1
Porfimer                    DB00707               Inactive                        0
                                      CC(O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5NC(=C/2)\C(C)=C/5C(C)OC(C)C
Sufentanil                  DB00708               Inactive                0.000005
                                      CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
Lamivudine                  DB00709               Inactive                0.000163
                                      NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
Ibandronate                 DB00710               Inactive
                                      CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O         0
Diethylcarbamazine          DB00711               Inactive
                                      CCN(CC)C(=O)N1CCN(C)CC1                     0
Oxacillin                   DB00713               Inactive                0.092981
                                      [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=C
Nedocromil                  DB00716               Inactive                        0
                                      CCCC1=C2OC(=CC(=O)C2=CC2=C1N(CC)C(=CC2=O)C(O)=O)C(O)=O
Norethindrone               DB00717               Inactive                0.184946
                                      [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=
Adefovir Dipivoxil          DB00718               Inactive                        0
                                      CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C
Azatadine                   DB00719               Inactive                0.216208
                                      CN1CCC(CC1)=C1C2=NC=CC=C2CCC2=C1C=CC=C2
Clodronate                  DB00720               Inactive
                                      OP(O)(=O)C(Cl)(Cl)P(O)(O)=O                 0
Procaine                    DB00721               Inactive
                                      CCN(CC)CCOC(=O)C1=CC=C(N)C=C1       0.000055
Lisinopril                  DB00722               Inactive                0.000037
                                      NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O
Methoxamine                 DB00723               Inactive
                                      COC1=CC(C(O)C(C)N)=C(OC)C=C1        0.397353
Imiquimod                   DB00724               Inactive
                                      CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=C2N  0.157166
Homatropine Methylbromide   DB00725               Inactive                0.000521
                                      [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)C1=CC=CC=C1)[N+]2
Trimipramine                DB00726               Inactive                0.153867
                                      CC(CN(C)C)CN1C2=C(CCC3=C1C=CC=C3)C=CC=C2
Nitroglycerin               DB00727               Inactive
                                      [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O0
Rocuronium                  DB00728               Inactive                        0
                                      [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Diphemanil Methylsulfate    DB00729               Inactive                0.081854
                                      COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1
Atracurium                  DB00732               Inactive                        0
                                      COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCO
Pralidoxime                 DB00733               Inactive
                                      CN1C=CC=C\C1=C/[NH+]=O              0.000965
Risperidone                 DB00734               Inactive                0.002333
                                      CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
Naftifine                   DB00735               Inactive                0.008969
                                      CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=C1C=CC=C2
Esomeprazole                DB00736               Inactive                0.000002
                                      COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
Meclizine                   DB00737               Inactive                0.005808
                                      CC1=CC=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1
Pentamidine                 DB00738               Inactive                 0.05767
                                      NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
Hetacillin                  DB00739              Inactive                0.00495
                                      [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC
Hydrocortisone              DB00741              Inactive               0.000004
                                      [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Mannitol                    DB00742              Inactive
                                      OCC(O)C(O)C(O)C(O)CO                     0
Gadobenate Dimeglumine      DB00743              Inactive                      0
                                      [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@
Modafinil                   DB00745              Inactive
                                      NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 0
Deferoxamine                DB00746              Inactive                      0
                                      CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
Scopolamine                 DB00747              Inactive               0.001868
                                      CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1
Carbinoxamine               DB00748              Inactive               0.092606
                                      CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1
Etodolac                    DB00749              Inactive               0.022498
                                      CCC1=CC=CC2=C1NC1=C2CCOC1(CC)CC(O)=O
Tranylcypromine             DB00752              Inactive
                                      N[C@@H]1CC1C1=CC=CC=C1            0.000846
Isoflurane                  DB00753              Inactive
                                      FC(F)OC(Cl)C(F)(F)F                      0
Ethotoin                    DB00754              Inactive
                                      CCN1C(=O)NC(C1=O)C1=CC=CC=C1      0.015444
Tretinoin                   DB00755              Inactive               0.203313
                                      CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
Dolasetron                  DB00757              Inactive               0.388589
                                      [H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=C1C=CC=C2
Clopidogrel                 DB00758              Inactive               0.089732
                                      COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=C(Cl)C=CC=C1
Tetracycline                DB00759              Inactive                      0
                                      [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@
Meropenem                   DB00760              Inactive                      0
                                      [H][C@]12[C@@H](C)C(S[C@@]3([H])CC[C@H](N3)C(=O)N(C)C)=C(N1C(=O
Potassium Chloride          DB00761   [Cl-].[K+] Inactive                      0
Irinotecan                  DB00762              Inactive                      0
                                      CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)
Methimazole                 DB00763   CN1C=CNC1=SInactive                      0
Mometasone                  DB00764              Inactive               0.070394
                                      [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1
Metyrosine                  DB00765              Inactive
                                      C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O 0.394471
Clavulanate                 DB00766              Inactive                      0
                                      [H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO
Benzquinamide               DB00767              Inactive               0.000006
                                      CCN(CC)C(=O)C1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1OC(C)=O
Hydrocortamate              DB00769              Inactive                      0
                                      CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
Alprostadil                 DB00770              Inactive                      0
                                      CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Clidinium                   DB00771              Inactive               0.004235
                                      C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Malathion                   DB00772              Inactive
                                      CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC         0
Etoposide                   DB00773              Inactive                      0
                                      [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3
Hydroflumethiazide          DB00774              Inactive               0.000013
                                      NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
Tirofiban                   DB00775              Inactive                      0
                                      CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
Propiomazine                DB00777              Inactive               0.012148
                                      CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CC(C)N(C)C)C=C1
Roxithromycin               DB00778              Inactive                      0
                                      CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Nalidixic Acid              DB00779              Inactive               0.000168
                                      CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
Phenelzine                  DB00780              Inactive
                                      NNCCC1=CC=CC=C1                   0.001351
Polymyxin B Sulfate         DB00781              Inactive               0.008802
                                      CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O
Propantheline               DB00782              Inactive               0.007945
                                      CC(C)[N+](C)(CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2)C(C)C
Marimastat                  DB00786              Inactive                      0
                                      CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Aciclovir                   DB00787              Inactive
                                      NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 0.005203
Gadopentetate dimeglumine   DB00789              Inactive                      0
                                      [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@
Perindopril                 DB00790              Inactive                      0
                                      [H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H]
Uracil mustard              DB00791              Inactive
                                      ClCCN(CCCl)C1=CNC(=O)NC1=O        0.015342
Tripelennamine              DB00792              Inactive
                                      CN(C)CCN(CC1=CC=CC=C1)C1=NC=CC=C1 0.0029
Primidone                   DB00794              Inactive
                                      CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 0.040837
Sulfasalazine               DB00795              Inactive               0.000192
                                      OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1
Candesartan                 DB00796              Inactive               0.000199
                                      CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)C(=CC=C2)
Gentamicin                  DB00798              Inactive                      0
                                      CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
Tazarotene              DB00799              Inactive               0.033504
                                  CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
Alfentanil              DB00802              Inactive                      0
                                  CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
Colistin                DB00803              Inactive                      0
                                  [H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(
Dicyclomine             DB00804              Inactive
                                  CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1        0
Pentoxifylline          DB00806              Inactive               0.000062
                                  CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
Proparacaine            DB00807              Inactive               0.000003
                                  CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
Indapamide              DB00808              Inactive               0.002283
                                  CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
Tropicamide             DB00809              Inactive               0.220309
                                  CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
Biperiden               DB00810              Inactive               0.019324
                                  OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
Ribavirin               DB00811              Inactive                      0
                                  NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Fentanyl                DB00813              Inactive               0.022133
                                  CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
Meloxicam               DB00814              Inactive               0.001826
                                  CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
Sodium lauryl sulfate   DB00815              Inactive
                                  CCCCCCCCCCCCOS(O)(=O)=O                  0
Rosoxacin               DB00817              Inactive               0.000191
                                  CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
Acetazolamide           DB00819              Inactive
                                  CC(=O)NC1=NN=C(S1)S(N)(=O)=O             0
Tadalafil               DB00820              Inactive               0.014596
                                  [H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(O
Carprofen               DB00821              Inactive               0.339732
                                  CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
Disulfiram              DB00822              Inactive
                                  CCN(CC)C(=S)SSC(=S)N(CC)CC               0
Ethynodiol Diacetate    DB00823              Inactive                0.02241
                                  [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H]
Enprofylline            DB00824              Inactive
                                  CCCN1C2=C(NC=N2)C(=O)NC1=O        0.000267
Menthol                 DB00825              Inactive
                                  CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O          0
Natamycin               DB00826              Inactive                      0
                                  C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)
Cinoxacin               DB00827              Inactive               0.000004
                                  CCN1N=C(C(O)=O)C(=O)C2=C1C=C1OCOC1=C2
Fosfomycin              DB00828              Inactive
                                  C[C@@H]1O[C@@H]1P(O)(O)=O                0
Phenmetrazine           DB00830              Inactive
                                  CC1NCCOC1C1=CC=CC=C1              0.036806
Trifluoperazine         DB00831              Inactive               0.057635
                                  CN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Phensuximide            DB00832              Inactive
                                  CN1C(=O)CC(C1=O)C1=CC=CC=C1       0.031523
Cefaclor                DB00833              Inactive               0.001289
                                  [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)C(N)C1=CC=CC=C1)C(O)=O
Mifepristone            DB00834              Inactive               0.002737
                                  [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C
Loperamide              DB00836              Inactive               0.001545
                                  CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC
Clocortolone            DB00838              Inactive               0.000007
                                  [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H]
Tolazamide              DB00839              Inactive               0.009932
                                  CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
Nalbuphine              DB00844              Inactive               0.129877
                                  [H][C@@]12CC3=C4C(OC5[C@@H](O)CC[C@]1(O)[C@@]45CCN2CC1CCC1
Clofazimine             DB00845              Inactive               0.005988
                                  CC(C)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C/1NC1=CC=
Flurandrenolide         DB00846              Inactive                      0
                                  [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C
Levamisole              DB00848              Inactive
                                  C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1   0.212453
Methylphenobarbital     DB00849              Inactive               0.039298
                                  CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
Perphenazine            DB00850              Inactive               0.075862
                                  OCCN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Dacarbazine             DB00851              Inactive
                                  CN(C)\N=N\C1=C(N=CN1)C(N)=O       0.000057
Pseudoephedrine         DB00852              Inactive
                                  CN[C@@H](C)[C@@H](O)C1=CC=CC=C1   0.050868
Temozolomide            DB00853              Inactive
                                  CN1N=NC2=C(N=CN2C1=O)C(N)=O              0
Levorphanol             DB00854              Inactive               0.288838
                                  [H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
Aminolevulinic acid     DB00855              Inactive
                                  NCC(=O)CCC(O)=O                          0
Chlorphenesin           DB00856              Inactive
                                  OCC(O)COC1=CC=C(Cl)C=C1           0.255847
Terbinafine             DB00857              Inactive               0.020753
                                  CN(CC=CC#CC(C)(C)C)CC1=CC=CC2=C1C=CC=C2
Dromostanolone          DB00858              Inactive                      0
                                  [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC
Penicillamine           DB00859              Inactive
                                  CC(C)(S)[C@@H](N)C(O)=O                  0
Prednisolone                   DB00860             Inactive                 0.004882
                                         [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Vardenafil                     DB00862             Inactive                        0
                                         CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)
Ranitidine                     DB00863             Inactive                        0
                                         CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
Tacrolimus                     DB00864             Inactive                        0
                                         CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCC
Benzphetamine                  DB00865             Inactive
                                         CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 0.009533
Alprenolol                     DB00866             Inactive
                                         CC(C)NCC(O)COC1=C(CC=C)C=CC=C1 0.233921
Benzonatate                    DB00868             Inactive                        0
                                         CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
Dorzolamide                    DB00869             Inactive
                                         CCNC1CC(C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O 0
Conivaptan                     DB00872             Inactive                 0.307473
                                         CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=C(C=CC=C4)C4=CC=CC=C4)C=C3
Loteprednol                    DB00873             Inactive                 0.000001
                                         [H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]
Guaifenesin                    DB00874             Inactive
                                         COC1=C(OCC(O)CO)C=CC=C1            0.106499
Flupenthixol                   DB00875             Inactive                 0.025277
                                         OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Eprosartan                     DB00876             Inactive                 0.007866
                                         CCCCC1=NC=C(C=C(CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
Sirolimus                      DB00877             Inactive                        0
                                         CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@@H](C)\C=C(C)\[C@
Chlorhexidine                  DB00878             Inactive                        0
                                         ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
Emtricitabine                  DB00879             Inactive                  0.00021
                                         NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1
Chlorothiazide                 DB00880             Inactive                 0.000013
                                         NS(=O)(=O)C1=CC2=C(NC=NS2(=O)=O)C=C1Cl
Quinapril                      DB00881             Inactive                 0.000061
                                         CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(
Clomifene                      DB00882             Inactive                 0.014153
                                         CCN(CC)CCOC1=CC=C(C=C1)C(=C(/Cl)C1=CC=CC=C1)\C1=CC=CC=C1
Isosorbide Dinitrate           DB00883             Inactive                        0
                                         [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
Risedronate                    DB00884             Inactive
                                         OC(CC1=CC=CN=C1)(P(O)(O)=O)P(O)(O)=O      0
Pemirolast                     DB00885             Inactive
                                         CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1 0.040388
Bumetanide                     DB00887             Inactive                  0.00001
                                         CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
Mechlorethamine                DB00888             Inactive
                                         CN(CCCl)CCCl                              0
Sulfapyridine                  DB00891             Inactive
                                         NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C10.024934
Oxybuprocaine                  DB00892             Inactive
                                         CCCCOC1=CC(=CC=C1N)C(=O)OCCN(CC)CC 0.000001
Testolactone                   DB00894             Inactive                 0.013956
                                         [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C
Benzylpenicilloyl Polylysine   DB00895             Inactive                        0
                                         CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O
Rimexolone                     DB00896             Inactive                 0.076754
                                         CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O
Ethanol                        DB00898   CCO       Inactive                        0
Remifentanil                   DB00899             Inactive                        0
                                         CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
Didanosine                     DB00900             Inactive                 0.021219
                                         OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
Methdilazine                   DB00902             Inactive                 0.361224
                                         CN1CCC(CN2C3=C(SC4=C2C=CC=C4)C=CC=C3)C1
Bimatoprost                    DB00905             Inactive                 0.000071
                                         CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@
Tiagabine                      DB00906             Inactive                 0.212923
                                         CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1
Cocaine                        DB00907             Inactive                 0.003153
                                         COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)C1=CC=CC=C1)N2C
Zonisamide                     DB00909             Inactive
                                         NS(=O)(=O)CC1=NOC2=C1C=CC=C2       0.005068
Paricalcitol                   DB00910             Inactive                 0.000238
                                         [H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H
Tinidazole                     DB00911             Inactive
                                         CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O     0
Repaglinide                    DB00912             Inactive                 0.000085
                                         CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=C(C=CC=C2)N2CCCCC2)=C1)C(
Anileridine                    DB00913             Inactive                 0.001582
                                         CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1
Phenformin                     DB00914             Inactive
                                         NC(=N)NC(=N)NCCC1=CC=CC=C1         0.389475
Amantadine                     DB00915             Inactive
                                         NC12CC3CC(CC(C3)C1)C2                     0
Metronidazole                  DB00916             Inactive
                                         CC1=NC=C(N1CCO)[N+]([O-])=O               0
Dinoprostone                   DB00917             Inactive                        0
                                         CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Almotriptan                    DB00918             Inactive                 0.002079
                                         CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
Spectinomycin                  DB00919             Inactive                        0
                                         [H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](
Ketotifen            DB00920              Inactive                    0.4365
                               CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2
Buprenorphine        DB00921              Inactive                 0.004696
                               CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C
Levosimendan         DB00922              Inactive                  0.02368
                               C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
Ceforanide           DB00923              Inactive                         0
                               [H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=C(C
Cyclobenzaprine      DB00924              Inactive                 0.260843
                               CN(C)CCC=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
Phenoxybenzamine     DB00925              Inactive
                               CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C10.005202
Famotidine           DB00927              Inactive
                               NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 0
Azacitidine          DB00928              Inactive                         0
                               NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Misoprostol          DB00929              Inactive                         0
                               CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Colesevelam          DB00930              Inactive                         0
Methacycline         DB00931              Inactive                         0
                               CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)
Tipranavir           DB00932              Inactive                         0
                               CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC
Mesoridazine         DB00933              Inactive                         0
                               CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2
Diethylpropion       DB00937              Inactive
                               CCN(CC)C(C)C(=O)C1=CC=CC=C1         0.097707
Salmeterol           DB00938              Inactive                 0.000029
                               OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
Methantheline        DB00940              Inactive                 0.000335
                               CC[N+](C)(CC)CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2
Hexafluronium        DB00941              Inactive                  0.00543
                               CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=
Cycrimine            DB00942              Inactive
                               OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1  0.019401
Zalcitabine          DB00943              Inactive                 0.000258
                               NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
Demecarium           DB00944              Inactive                         0
                               CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=
Phenprocoumon        DB00946              Inactive                  0.05039
                               CCC(C1=CC=CC=C1)C1=C(O)OC2=C(C=CC=C2)C1=O
Fulvestrant          DB00947              Inactive                         0
                               [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCC
Mezlocillin          DB00948              Inactive                         0
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C
Felbamate            DB00949              Inactive
                               NC(=O)OCC(COC(N)=O)C1=CC=CC=C1 0.000431
Fexofenadine         DB00950              Inactive                 0.000371
                               CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=C
Isoniazid            DB00951              Inactive
                               NNC(=O)C1=CC=NC=C1                  0.003423
Naratriptan          DB00952              Inactive                  0.00053
                               CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
Rizatriptan          DB00953              Inactive
                               CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C20.453664
Dirithromycin        DB00954              Inactive                         0
                               CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@
Netilmicin           DB00955              Inactive                         0
                               CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)
Hydrocodone          DB00956              Inactive                 0.032263
                               [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])
Norgestimate         DB00957              Inactive                 0.031018
                               [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H
Carboplatin          DB00958              Inactive
                               N.N.O=C1O[Pt]OC(=O)C11CCC1                  0
Methylprednisolone   DB00959              Inactive                 0.007778
                               [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Mepivacaine          DB00961              Inactive
                               CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C 0.343473
Zaleplon             DB00962              Inactive                 0.010029
                               CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N
Telmisartan          DB00966              Inactive                 0.000002
                               CCCC1=NC2=C(C=C(C=C2C)C2=NC3=C(C=CC=C3)N2C)N1CC1=CC=C(C=C1)C1
Methyldopa           DB00968              Inactive
                               C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O0.327356
Dactinomycin         DB00970              Inactive                         0
                               CC(C)C1NC(=O)C(NC(=O)C2=CC=C(C)C3=C2N=C2C(O3)=C(C)C(=O)C(N)=C2C(
Selenium Sulfide     DB00971   S=[Se]     Inactive                         0
Azelastine           DB00972              Inactive                 0.000694
                               CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=C(C=CC=C2)C1=O
Edetic Acid          DB00974              Inactive
                               OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O        0
Dipyridamole         DB00975              Inactive                         0
                               OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
Telithromycin        DB00976              Inactive                         0
                               CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C
Ethinyl Estradiol    DB00977              Inactive                 0.272062
                               [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Lomefloxacin         DB00978              Inactive                 0.000002
                               CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(N1CCNC(C)C1)C(F)=C2
Cyclopentolate       DB00979              Inactive                 0.000194
                               CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
Isotretinoin                      DB00982              Inactive                0.203313
                                            CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
Formoterol                        DB00983              Inactive                0.370191
                                            COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
Nandrolone phenpropionate         DB00984              Inactive                0.006687
                                            [H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@
Dimenhydrinate                    DB00985              Inactive                0.000467
                                            CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=C
Glycopyrrolate                    DB00986              Inactive                0.000241
                                            C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
Cytarabine                        DB00987              Inactive                0.000009
                                            NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Rivastigmine                      DB00989              Inactive                0.099384
                                            CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
Exemestane                        DB00990              Inactive                0.011763
                                            [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(
Methyl aminolevulinate            DB00992              Inactive
                                            COC(=O)CCC(=O)CN                          0
Azathioprine                      DB00993              Inactive                0.037946
                                            CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
Neomycin                          DB00994              Inactive                       0
                                            NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Auranofin                         DB00995              Inactive                       0
                                            CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O
Gabapentin                        DB00996              Inactive
                                            NCC1(CC(O)=O)CCCCC1                       0
Doxorubicin                       DB00997              Inactive                       0
                                            COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Hydrochlorothiazide               DB00999              Inactive                0.000021
                                            NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
Cyclacillin                       DB01000              Inactive                       0
                                            [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O
Levobupivacaine                   DB01002              Inactive                0.050168
                                            CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
Cromoglicate                      DB01003              Inactive                       0
                                            OC(COC1=CC2=C(OC(=CC2=O)C(O)=O)C=C1)COC1=CC=CC2=C1C(=O)C=C(O2
Ganciclovir                       DB01004              Inactive
                                            NC1=NC(=O)C2=C(N1)N(COC(CO)CO)C=N2 0.001233
Hydroxyurea                       DB01005   NC(=O)NO Inactive                         0
Letrozole                         DB01006              Inactive                0.458479
                                            N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N
Busulfan                          DB01008              Inactive
                                            CS(=O)(=O)OCCCCOS(C)(=O)=O                0
Edrophonium                       DB01010              Inactive
                                            CC[N+](C)(C)C1=CC(O)=CC=C1         0.096882
Cinacalcet                        DB01012              Inactive                0.060166
                                            C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=C1C=CC=C2
Clobetasol                        DB01013              Inactive                0.000021
                                            [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@
Balsalazide                       DB01014              Inactive                0.038038
                                            OC(=O)CCNC(=O)C1=CC=C(N\N=C2\C=CC(=O)C(=C\2)C(O)=O)C=C1
Sulfamethoxazole                  DB01015              Inactive                0.017777
                                            CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
Glibenclamide                     DB01016              Inactive                       0
                                            COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC
Minocycline                       DB01017              Inactive                       0
                                            [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(O)=C1C(=O)[C@]1(O)C(=O)\C(C(=O
Bethanechol                       DB01019              Inactive
                                            CC(C[N+](C)(C)C)OC(N)=O                   0
Isosorbide Mononitrate            DB01020              Inactive                       0
                                            [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
Trichlormethiazide                DB01021              Inactive                0.000044
                                            NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C(Cl)Cl)C=C1Cl
Phytonadione                      DB01022              Inactive                       0
                                            CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC
Felodipine                        DB01023              Inactive                0.125814
                                            CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
Amlexanox                         DB01025              Inactive                0.000028
                                            CC(C)C1=CC2=C(OC3=C(C=C(C(O)=O)C(N)=N3)C2=O)C=C1
Ketoconazole                      DB01026              Inactive                0.000094
                                            CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=C(
Methoxyflurane                    DB01028              Inactive
                                            COC(F)(F)C(Cl)Cl                          0
Irbesartan                        DB01029              Inactive                0.043345
                                            CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
Topotecan                         DB01030              Inactive                0.000026
                                            CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13
Ethinamate                        DB01031              Inactive
                                            NC(=O)OC1(CCCCC1)C#C               0.122483
Probenecid                        DB01032              Inactive                0.001506
                                            CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O
Mercaptopurine                    DB01033              Inactive
                                            S=C1N=CNC2=C1NC=N2                 0.033135
Cerulenin                         DB01034              Inactive
                                            CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O        0
Procainamide                      DB01035              Inactive
                                            CCN(CC)CCNC(=O)C1=CC=C(N)C=C1      0.000568
Selegiline                        DB01037              Inactive
                                            C[C@H](CC1=CC=CC=C1)N(C)CC#C       0.170117
Carphenazine                      DB01038              Inactive                0.000077
                                            CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Hydroxystilbamidine Isethionate   DB01040              Inactive                0.008836
                                            OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC(=O)C(\C=C1)=C/C=C1C=CC(C
Thalidomide          DB01041              Inactive                0.014576
                               O=C1N(C2CCC(=O)NC2=O)C(=O)C2=C1C=CC=C2
Melphalan            DB01042              Inactive
                               NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O0.163164
Memantine            DB01043              Inactive
                               CC12CC3CC(C)(C1)CC(N)(C3)C2                0
Gatifloxacin         DB01044              Inactive                0.000001
                               COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1
Rifampin             DB01045              Inactive                        0
                               CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=
Lubiprostone         DB01046              Inactive                        0
                               [H][C@@]12CC(=O)[C@@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2
Fluocinonide         DB01047              Inactive                        0
                               [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)
Abacavir             DB01048              Inactive                0.004942
                               NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
Ergoloid mesylate    DB01049              Inactive                        0
                               CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=C5C4=CC=C6)N(C)C3)(OC
Novobiocin           DB01051              Inactive                        0
                               CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O
Penicillin G         DB01053              Inactive                0.036019
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
Nitrendipine         DB01054              Inactive                 0.00132
                               CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
Mimosine             DB01055              Inactive
                               N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O  0.000126
Echothiophate        DB01057              Inactive
                               CCOP(=O)(OCC)SCC[N+](C)(C)C                0
Praziquantel         DB01058              Inactive                   0.4075
                               O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1
Norfloxacin          DB01059              Inactive                0.000005
                               CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2
Amoxicillin          DB01060              Inactive                0.000371
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C
Azlocillin           DB01061              Inactive                        0
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCNC1=O)C
Oxybutynin           DB01062              Inactive                0.000103
                               CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Acetophenazine       DB01063              Inactive                0.000746
                               CC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Cefditoren           DB01066              Inactive                        0
                               [H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C
Glipizide            DB01067              Inactive                0.000005
                               CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
Clonazepam           DB01068              Inactive                0.363814
                               [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=C(Cl)C=CC=C2)C=C1
Promethazine         DB01069              Inactive                0.487038
                               CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C
Dihydrotachysterol   DB01070              Inactive                0.000003
                               CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC\C2=C/C=C1/CC(O)CCC1C
Mequitazine          DB01071              Inactive                0.330823
                               C(C1CN2CCC1CC2)N1C2=C(SC3=C1C=CC=C3)C=CC=C2
Atazanavir           DB01072              Inactive                        0
                               COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=
Fludarabine          DB01073              Inactive                        0
                               NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@
Perhexiline          DB01074              Inactive
                               C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1             0
Diphenhydramine      DB01075              Inactive
                               CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1  0.029441
Atorvastatin         DB01076              Inactive                0.000004
                               CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)
Etidronic acid       DB01077              Inactive
                               CC(O)(P(O)(O)=O)P(O)(O)=O                  0
Deslanoside          DB01078              Inactive                        0
                               C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]
Vigabatrin           DB01080              Inactive
                               NC(CCC(O)=O)C=C                            0
Diphenoxylate        DB01081              Inactive                0.000007
                               CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C
Streptomycin         DB01082              Inactive                        0
                               CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@
Orlistat             DB01083              Inactive                        0
                               CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](C
Emedastine           DB01084              Inactive                0.000333
                               CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1
Pilocarpine          DB01085              Inactive
                               CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O  0.000001
Benzocaine           DB01086              Inactive
                               CCOC(=O)C1=CC=C(N)C=C1             0.302658
Iloprost             DB01088              Inactive                0.000002
                               CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=
Deserpidine          DB01089              Inactive                        0
                               [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H
Pentolinium          DB01090              Inactive
                               C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1            0
Butenafine           DB01091              Inactive                0.033553
                               CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=C1C=CC=C2
Ouabain              DB01092              Inactive                        0
                               [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H
Dimethyl sulfoxide   DB01093   CS(C)=O Inactive                           0
Fluvastatin          DB01095              Inactive                0.013578
                               CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=CC=C2)C1=CC=C(
Rosuvastatin                    DB01098              Inactive                  0.000004
                                          CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@H](O)C[C@@H](O)CC(O)=
Flucytosine                     DB01099              Inactive
                                          NC1=C(F)C=NC(=O)N1                   0.000079
Pimozide                        DB01100              Inactive                   0.00001
                                          FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(F)C=
Capecitabine                    DB01101              Inactive                         0
                                          CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]
Quinacrine                      DB01103              Inactive                  0.000504
                                          CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
Sibutramine                     DB01105              Inactive
                                          CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C10.066641
Levocabastine                   DB01106              Inactive                  0.000431
                                          C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(CC1)(C#N)C1=CC=C(
Methyprylon                     DB01107              Inactive
                                          CCC1(CC)C(=O)NCC(C)C1=O                     0
Trilostane                      DB01108              Inactive                  0.003925
                                          [H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@
Heparin                         DB01109              Inactive                         0
                                          CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Colistimethate                  DB01111              Inactive                         0
                                          CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O
Cefuroxime                      DB01112              Inactive                         0
                                          [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC)\C1=CC=CO1
Nifedipine                      DB01115              Inactive                  0.005602
                                          COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC
Atovaquone                      DB01117              Inactive                  0.024147
                                          OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=C(C=CC=C2)C1=
Amiodarone                      DB01118              Inactive                         0
                                          CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2
Diazoxide                       DB01119              Inactive
                                          CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2 0.00197
Gliclazide                      DB01120              Inactive                  0.013984
                                          CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
Phenacemide                     DB01121              Inactive
                                          NC(=O)NC(=O)CC1=CC=CC=C1             0.055107
Ambenonium                      DB01122              Inactive                         0
                                          CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C
Proflavine                      DB01123              Inactive
                                          NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1    0.042877
Tolbutamide                     DB01124              Inactive
                                          CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1   0.016162
Dutasteride                     DB01126              Inactive                  0.017579
                                          [H][C@@]12CC[C@H](C(=O)NC3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F)[C@@]1(C)C
Bicalutamide                    DB01128              Inactive                  0.000036
                                          CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
Rabeprazole                     DB01129              Inactive                         0
                                          COCCCOC1=C(C)C(CS(=O)C2=NC3=C(N2)C=CC=C3)=NC=C1
Prednicarbate                   DB01130              Inactive                         0
                                          CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)C
Pioglitazone                    DB01132              Inactive                  0.015168
                                          CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
Tiludronate                     DB01133              Inactive
                                          OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O0.001399
Desoxycorticosterone Pivalate   DB01134              Inactive                         0
                                          CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Doxacurium chloride             DB01135              Inactive                         0
                                          COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2
Carvedilol                      DB01136              Inactive                  0.005436
                                          COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=C(N3)C=CC=C2)C=CC=C1
Levofloxacin                    DB01137              Inactive                         0
                                          C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Sulfinpyrazone                  DB01138              Inactive                         0
                                          O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
Cephapirin                      DB01139              Inactive                         0
                                          [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=
Cefadroxil                      DB01140              Inactive                   0.00028
                                          CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O
Micafungin                      DB01141              Inactive                         0
                                          CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@
Doxepin                         DB01142              Inactive                  0.473486
                                          CN(C)CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2
Amifostine                      DB01143              Inactive
                                          NCCCNCCSP(O)(O)=O                           0
Dichlorphenamide                DB01144              Inactive                  0.000098
                                          NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O
Sulfoxone                       DB01145              Inactive                         0
                                          OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1
Diphenylpyraline                DB01146              Inactive
                                          CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C10.301465
Cloxacillin                     DB01147              Inactive                  0.059798
                                          [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Flavoxate                       DB01148              Inactive                  0.000002
                                          CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1
Nefazodone                      DB01149              Inactive                  0.000049
                                          CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
Cefprozil                       DB01150              Inactive                   0.00044
                                          [H][C@]12SCC(\C=C\C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C
Candicidin                      DB01152              Inactive                         0
                                          CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC
Thiamylal                       DB01154              Inactive
                                          CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O 0.000003
Gemifloxacin                    DB01155              Inactive                         0
                                          CO\N=C1\CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
Trimetrexate             DB01157                 Inactive            0.268572
                                   COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
Bretylium                DB01158                 Inactive
                                   CC[N+](C)(C)CC1=C(Br)C=CC=C1       0.11798
Halothane                DB01159                 Inactive
                                   FC(F)(F)C(Cl)Br                          0
Dinoprost Tromethamine   DB01160                 Inactive                   0
                                   NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1
Chloroprocaine           DB01161                 Inactive
                                   CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 0.000207
Terazosin                DB01162                 Inactive            0.000053
                                   COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1CCCO1
Amdinocillin             DB01163                 Inactive                   0
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2\N=C\N1CCCCCC1)C(O)=O
Calcium Chloride         DB01164                 Inactive
                                   [Cl-].[Cl-].[Ca++]                       0
Ofloxacin                DB01165                 Inactive                   0
                                   CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Cilostazol               DB01166                 Inactive            0.090635
                                   O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
Itraconazole             DB01167                 Inactive                   0
                                   CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C
Arsenic trioxide         DB01169                 Inactive
                                   O1[As]2O[As]1O2                          0
Guanethidine             DB01170                 Inactive
                                   NC(N)=NCCN1CCCCCCC1                      0
Moclobemide              DB01171                 Inactive
                                   ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 0.014303
Kanamycin                DB01172                 Inactive                   0
                                   NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[
Orphenadrine             DB01173                 Inactive            0.055647
                                   CN(C)CCOC(C1=CC=CC=C1)C1=C(C)C=CC=C1
Phenobarbital            DB01174                 Inactive
                                   CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 0.035794
Escitalopram             DB01175                 Inactive            0.003051
                                   CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
Cyclizine                DB01176                 Inactive            0.004331
                                   CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
Idarubicin               DB01177                 Inactive                   0
                                   C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(
Chlormezanone            DB01178                 Inactive            0.005256
                                   CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
Podofilox                DB01179                 Inactive             0.02258
                                   [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=C(C=C
Rescinnamine             DB01180                 Inactive                   0
                                   [H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@
Ifosfamide               DB01181                 Inactive
                                   ClCCNP1(=O)OCCCN1CCCl                    0
Propafenone              DB01182                 Inactive            0.093814
                                   CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1
Naloxone                 DB01183                 Inactive            0.063439
                                   [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O
Domperidone              DB01184                 Inactive            0.000024
                                   ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2
Fluoxymesterone          DB01185                 Inactive            0.000064
                                   [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CC
Iophendylate             DB01187                 Inactive
                                   CCOC(=O)CCCCCCCCC(C)C1=C(I)C=CC=C10.000254
Desflurane               DB01189                 Inactive
                                   FC(F)OC(F)C(F)(F)F                       0
Clindamycin              DB01190                 Inactive                   0
                                   CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O
Oxymorphone              DB01192                 Inactive            0.010304
                                   [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC
Acebutolol               DB01193                 Inactive            0.002513
                                   CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
Brinzolamide             DB01194                 Inactive                   0
                                   CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
Flecainide               DB01195                 Inactive            0.027561
                                   FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
Estramustine             DB01196                 Inactive            0.179623
                                   CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2O
Captopril                DB01197                 Inactive
                                   C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O         0
Zopiclone                DB01198                 Inactive            0.000027
                                   CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
Tubocurarine             DB01199                 Inactive            0.000001
                                   [H][C@]12CC3=CC=C(OC4=C(O)C(OC)=CC5=C4[C@@]([H])(CC4=CC(OC6=CC
Bromocriptine            DB01200                 Inactive                   0
                                   [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)
Rifapentine              DB01201                 Inactive                   0
                                   CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\
Levetiracetam            DB01202                 Inactive
                                   CC[C@@H](N1CCCC1=O)C(N)=O                0
Mitoxantrone             DB01204                 Inactive                   0
                                   OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C2=O)C(O)=CC=C1O
Lomustine                DB01206                 Inactive
                                   ClCCN(N=O)C(=O)NC1CCCCC1                 0
Ridogrel                 DB01207                 Inactive            0.279309
                                   OC(=O)CCCCO\N=C(\C1=CC=CN=C1)C1=CC(=CC=C1)C(F)(F)F
Sparfloxacin             DB01208                 Inactive                   0
                                   C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(=O)C(=CN2C2CC2)C(O)=O)C(N
Clarithromycin           DB01211                 Inactive                   0
                                   CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@
Ceftriaxone            DB01212              Inactive                        0
                                 [H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O
Fomepizole             DB01213   CC1=CNN=C1 Inactive                        0
Finasteride            DB01216              Inactive                 0.00011
                                 [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2(
Anastrozole            DB01217              Inactive                0.269399
                                 CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
Halofantrine           DB01218              Inactive                        0
                                 CCCCN(CCCC)CCC(O)C1=CC2=C(C=C(Cl)C=C2Cl)C2=C1C=CC(=C2)C(F)(F)F
Dantrolene             DB01219              Inactive                0.010696
                                 [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
Rifaximin              DB01220              Inactive                        0
                                 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\
Ketamine               DB01221              Inactive
                                 CNC1(CCCCC1=O)C1=C(Cl)C=CC=C1      0.233884
Budesonide             DB01222              Inactive                0.000001
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Aminophylline          DB01223              Inactive                0.000001
                                 NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
Quetiapine             DB01224              Inactive                0.000503
                                 OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2
Enoxaparin             DB01225              Inactive                        0
                                 CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Mivacurium             DB01226              Inactive                        0
                                 COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C(OC)=C1)[N+](C)(CCCO
Levomethadyl Acetate   DB01227              Inactive                0.000815
                                 CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Paclitaxel             DB01229              Inactive                        0
                                 [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)
Diphenidol             DB01231              Inactive                0.108363
                                 OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
Saquinavir             DB01232              Inactive                        0
                                 CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=
Metoclopramide         DB01233              Inactive                0.000832
                                 CCN(CC)CCNC(=O)C1=C(OC)C=C(N)C(Cl)=C1
Dexamethasone          DB01234              Inactive                0.006013
                                 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(
Levodopa               DB01235              Inactive
                                 N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O  0.099089
Sevoflurane            DB01236              Inactive
                                 FCOC(C(F)(F)F)C(F)(F)F                     0
Bromodiphenhydramine   DB01237              Inactive                0.059965
                                 CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1
Aripiprazole           DB01238              Inactive                0.018561
                                 ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
Chlorprothixene        DB01239              Inactive                0.314362
                                 CN(C)CCC=C1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2
Epoprostenol           DB01240              Inactive                        0
                                 [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2
Clomipramine           DB01242              Inactive                   0.2204
                                 CN(C)CCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C=CC=C2
Bepridil               DB01244              Inactive                0.000002
                                 CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
Decamethonium          DB01245              Inactive
                                 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C           0
Trimeprazine           DB01246              Inactive                0.379316
                                 CC(CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2
Docetaxel              DB01248              Inactive                        0
                                 [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](
Iodixanol              DB01249              Inactive                        0
                                 CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO
Gliquidone             DB01251              Inactive                        0
                                 COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1C
Ergonovine             DB01253              Inactive                 0.39894
                                 [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](C)
Dasatinib              DB01254              Inactive                0.000116
                                 CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC
Lisdexamfetamine       DB01255              Inactive                0.039627
                                 C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
Retapamulin            DB01256              Inactive                        0
                                 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)
Aliskiren              DB01258              Inactive                        0
                                 COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C
Lapatinib              DB01259              Inactive                        0
                                 CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC
Desonide               DB01260              Inactive                0.000001
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Sitagliptin            DB01261              Inactive                0.373327
                                 N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
Decitabine             DB01262              Inactive                        0
                                 NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
Posaconazole           DB01263              Inactive                        0
                                 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=
Darunavir              DB01264              Inactive                        0
                                 [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC1=CC=CC=C1)[
Telbivudine            DB01265              Inactive                0.001389
                                 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
Paliperidone           DB01267              Inactive                0.000561
                                 CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
Sunitinib              DB01268              Inactive                0.000533
                                 CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
Varenicline            DB01273              Inactive                0.352864
                                 [H][C@]12C[C@]([H])(CNC1)C1=C2C=C2N=CC=NC2=C1
Arformoterol            DB01274               Inactive                0.370191
                                  COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
Hydralazine             DB01275               Inactive
                                  NNC1=C2C=CC=CC2=CN=N1               0.173375
Nelarabine              DB01280               Inactive                0.005887
                                  COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Carbetocin              DB01282               Inactive                       0
                                  [H][C@]1(NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)CCCSC[C@H](NC(=O)
Dihydroergotoxine       DB01287               Inactive                       0
                                  CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@
Glisoxepide             DB01289               Inactive                0.000003
                                  CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
Pirbuterol              DB01291               Inactive
                                  CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 0.152712
Bismuth Subsalicylate   DB01294               Inactive
                                  O[Bi]1OC(=O)C2=C(O1)C=CC=C2         0.388566
Bevantolol              DB01295               Inactive                0.133425
                                  COC1=C(OC)C=C(CCNCC(O)COC2=CC(C)=CC=C2)C=C1
Glucosamine             DB01296               Inactive
                                  N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O     0
Practolol               DB01297               Inactive                0.036904
                                  CC(C)NC[C@H](O)COC1=CC=C(NC(C)=O)C=C1
Sulfacytine             DB01298               Inactive                 0.00065
                                  CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O
Sulfadoxine             DB01299               Inactive                0.003195
                                  COC1=C(OC)C(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=N1
Rolitetracycline        DB01301               Inactive                       0
                                  [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@
Oxtriphylline           DB01303               Inactive                0.000001
                                  C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
Fosamprenavir           DB01319               Inactive                       0
                                  CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CC
Fosphenytoin            DB01320               Inactive                0.000209
                                  OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
Josamycin               DB01321               Inactive                       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@
Polythiazide            DB01324               Inactive                0.000009
                                  CN1C(CSCC(F)(F)F)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O
Quinethazone            DB01325               Inactive                0.000689
                                  CCC1NC(=O)C2=C(N1)C=C(Cl)C(=C2)S(N)(=O)=O
Cefamandole             DB01326               Inactive                0.000001
                                  [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC
Cefazolin               DB01327               Inactive                       0
                                  CC1=NN=C(SCC2=C(N3C(SC2)[C@H](NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1
Cefonicid               DB01328               Inactive                       0
                                  [H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)C(O)
Cefoperazone            DB01329               Inactive                       0
                                  [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN
Cefotetan               DB01330               Inactive                       0
                                  CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)C2SCC(CSC3=NN=NN3C)=C(N2
Cefoxitin               DB01331               Inactive                       0
                                  [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=
Ceftizoxime             DB01332               Inactive                       0
                                  [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
Cefradine               DB01333               Inactive                       0
                                  [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O
Doxacurium              DB01334               Inactive                       0
                                  COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2
Metocurine              DB01336               Inactive                       0
                                  [H][C@]12CC3=CC=C(OC4=C(OC)C(OC)=CC5=C4[C@@]([H])(CC4=CC(OC6=C
Pancuronium             DB01337               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Pipecuronium            DB01338               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Vecuronium              DB01339               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Cilazapril              DB01340               Inactive                0.000151
                                  CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O
Forasartan              DB01342               Inactive                0.017903
                                  CCCCC1=NN(CC2=CC=C(N=C2)C2=C(C=CC=C2)C2=NNN=N2)C(CCCC)=N1
Polystyrene sulfonate   DB01344               Inactive
                                  [Ca++].[O-]S(=O)(=O)C1=C(C=C)C=CC=C10.005022
Saprisartan             DB01347               Inactive                       0
                                  CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=C(NS(=O)(=O)C(F)(F)F)C=C
Spirapril               DB01348               Inactive                0.000004
                                  CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=
Amobarbital             DB01351               Inactive
                                  CCC1(CCC(C)C)C(=O)NC(=O)NC1=O              0
Aprobarbital            DB01352               Inactive
                                  CC(C)C1(CC=C)C(=O)NC(=O)NC1=O              0
Butethal                DB01353               Inactive
                                  CCCCC1(CC)C(=O)NC(=O)NC1=O                 0
Heptabarbital           DB01354               Inactive
                                  CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC10.000036
Hexobarbital            DB01355               Inactive
                                  CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC10.000025
Lithium                 DB01356   [Li+]       Inactive                       0
Mestranol               DB01357               Inactive                 0.12646
                                  [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Penbutolol              DB01359               Inactive                0.088952
                                  CC(C)(C)NC[C@H](O)COC1=C(C=CC=C1)C1CCCC1
Troleandomycin          DB01361               Inactive                       0
                                  CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@
Iohexol                     DB01362              Inactive                        0
                                      CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
Ephedrine                   DB01364              Inactive
                                      CN[C@@H](C)[C@H](O)C1=CC=CC=C1 0.050868
Mephentermine               DB01365              Inactive
                                      CNC(C)(C)CC1=CC=CC=C1              0.018068
Procaterol                  DB01366              Inactive                0.413005
                                      CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2
Rasagiline                  DB01367              Inactive
                                      C#CCN[C@@H]1CCC2=C1C=CC=C2         0.382203
Quinupristin                DB01369              Inactive                        0
                                      CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@
Aluminium                   DB01370   [Al]       Inactive                        0
Dihydroxyaluminium          DB01375              Inactive
                                      O.O.NCC(=O)O[Al]                           0
Magnesium oxide             DB01377   O=[Mg]     Inactive                        0
Cortisone acetate           DB01380              Inactive                        0
                                      [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@
Glycodiazine                DB01382              Inactive                0.003194
                                      COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1
Paramethasone               DB01384              Inactive                0.004555
                                      [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(
Sodium bicarbonate          DB01390              Inactive
                                      [Na+].OC([O-])=O                           0
Yohimbine                   DB01392              Inactive                0.021007
                                      [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=
Colchicine                  DB01394              Inactive                0.139269
                                      COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O
Drospirenone                DB01395              Inactive                0.000014
                                      [H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@
Digitoxin                   DB01396              Inactive                        0
                                      [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O
Magnesium salicylate        DB01397              Inactive                 0.02832
                                      [Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
Salicylate-sodium           DB01398              Inactive
                                      [Na+].OC1=CC=CC=C1C([O-])=O         0.02832
Neostigmine                 DB01400              Inactive
                                      CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C0.133395
Trisalicylate-choline       DB01401              Inactive                0.026984
                                      [Mg++].C[N+](C)(C)CCO.OC(=O)C1=CC=CC=C1O.OC1=CC=CC=C1C([O-])=O
Methotrimeprazine           DB01403              Inactive                0.489401
                                      COC1=CC=C2SC3=C(C=CC=C3)N(C[C@H](C)CN(C)C)C2=C1
Danazol                     DB01406              Inactive                0.178452
                                      [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC
Bambuterol                  DB01408              Inactive                0.002743
                                      CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
Tiotropium                  DB01409              Inactive                        0
                                      C[N+]1(C)[C@H]2CC(C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(C1=CC=C
Ciclesonide                 DB01410              Inactive                        0
                                      [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Pranlukast                  DB01411              Inactive                0.000116
                                      O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=
Theobromine                 DB01412              Inactive
                                      CN1C=NC2=C1C(=O)NC(=O)N2C          0.000061
Cefepime                    DB01413              Inactive                        0
                                      [H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CS
Cefacetrile                 DB01414              Inactive                        0
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O
Ceftibuten                  DB01415              Inactive                        0
                                      [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O
Cefpodoxime                 DB01416              Inactive                        0
                                      [H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(
Acenocoumarol               DB01418              Inactive                0.003346
                                      CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)OC2=C(C=CC=C2)C1=O
Antrafenine                 DB01419              Inactive                        0
                                      FC(F)(F)C1=CC=CC(=C1)N1CCN(CCOC(=O)C2=C(NC3=CC=NC4=C3C=CC(=C4)C
Testosterone Propionate     DB01420              Inactive                0.000005
                                      [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC
Paromomycin                 DB01421              Inactive                        0
                                      NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Nitroxoline                 DB01422              Inactive
                                      OC1=CC=C(C2=C1N=CC=C2)[N+]([O-])=O 0.408522
Stepronin                   DB01423              Inactive
                                      CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O 0.000001
Alizapride                  DB01425              Inactive                0.034469
                                      COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C
Ajmaline                    DB01426              Inactive                0.013058
                                      CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H
Aprindine                   DB01429              Inactive                0.002859
                                      CCN(CC)CCCN(C1CC2=C(C1)C=CC=C2)C1=CC=CC=C1
Almitrine                   DB01430              Inactive                0.000009
                                      FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)
Allylestrenol               DB01431              Inactive                        0
                                      [H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC
Methadyl Acetate            DB01433              Inactive                0.000815
                                      CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Alfacalcidol                DB01436              Inactive                0.000273
                                      [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O
Glutethimide                DB01437              Inactive
                                      CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 0.051398
Gamma Hydroxybutyric Acid   DB01440              Inactive
                                      OCCCC([O-])=O                              0
Fencamfamine              DB01463              Inactive
                                    CCNC1C2CCC(C2)C1C1=CC=CC=C1          0.002031
Flunitrazepam             DB01544              Inactive                  0.226679
                                    CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1
Clotiazepam               DB01559              Inactive                   0.11635
                                    CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=C(Cl)C=CC=C1
Dextroamphetamine         DB01576              Inactive
                                    C[C@H](N)CC1=CC=CC=C1                0.007165
Methamphetamine           DB01577              Inactive
                                    CN[C@@H](C)CC1=CC=CC=C1              0.006651
Metrizamide               DB01578              Inactive                         0
                                    CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@
Phendimetrazine           DB01579              Inactive
                                    CC1C(OCCN1C)C1=CC=CC=C1              0.006377
Oxprenolol                DB01580              Inactive
                                    CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1 0.087892
Sulfamerazine             DB01581              Inactive                  0.011114
                                    CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
Sulfamethazine            DB01582              Inactive                  0.014219
                                    CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
Liotrix                   DB01583              Inactive                         0
                                    [Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O
Ursodeoxycholic acid      DB01586              Inactive                         0
                                    [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)C
Ketazolam                 DB01587              Inactive                  0.021198
                                    CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
Quazepam                  DB01589              Inactive                  0.324094
                                    FC1=C(C=CC=C1)C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
Everolimus                DB01590              Inactive                         0
                                    CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@
Solifenacin               DB01591              Inactive                  0.000676
                                    OC(=O)CCC(O)=O.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=C(C=CC=C2)[C@@H
Iron                      DB01592   [Fe]       Inactive                         0
Zinc                      DB01593   [Zn]       Inactive                         0
Cinolazepam               DB01594              Inactive                  0.199261
                                    OC1N=C(C2=C(F)C=CC=C2)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O
Nitrazepam                DB01595              Inactive                  0.368422
                                    [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1
Cilastatin                DB01597              Inactive                         0
                                    CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O
Imipenem                  DB01598              Inactive                  0.000001
                                    [H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
Probucol                  DB01599              Inactive                  0.000356
                                    CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C
Lopinavir                 DB01601              Inactive                         0
                                    CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1
Bacampicillin             DB01602              Inactive                         0
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Meticillin                DB01603              Inactive                   0.00331
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C
Pivampicillin             DB01604              Inactive                         0
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Pivmecillinam             DB01605              Inactive                         0
                                    [H][C@]12SC(C)(C)C(N1C(=O)[C@H]2\N=C\N1CCCCCC1)C(=O)OCOC(=O)C(C
Tazobactam                DB01606              Inactive                         0
                                    [H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O
Ticarcillin               DB01607              Inactive                         0
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=
Propericiazine            DB01608              Inactive                  0.021074
                                    OC1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C#N)C=CC=C3)CC1
Valganciclovir            DB01610              Inactive                         0
                                    CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O
Hydroxychloroquine        DB01611              Inactive                  0.166924
                                    CCN(CCO)CCCC(C)NC1=CC=NC2=C1C=CC(Cl)=C2
Amyl Nitrite              DB01612   CC(C)CCON=OInactive                         0
Erythrityl Tetranitrate   DB01613              Inactive                         0
                                    [O-][N+](=O)OCC(O[N+]([O-])=O)C(CO[N+]([O-])=O)O[N+]([O-])=O
Acepromazine              DB01614              Inactive                  0.037073
                                    CN(C)CCCN1C2=C(SC3=C1C=C(C=C3)C(C)=O)C=CC=C2
Aceprometazine            DB01615              Inactive                  0.051153
                                    CC(CN1C2=C(SC3=C1C=C(C=C3)C(C)=O)C=CC=C2)N(C)C
Alverine                  DB01616              Inactive
                                    CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1    0.000758
Molindone                 DB01618              Inactive
                                    CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2  0.038019
Pheniramine               DB01620              Inactive
                                    CN(C)CCC(C1=CC=CC=C1)C1=NC=CC=C10.324431
Pipotiazine               DB01621              Inactive                  0.000004
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCC(CCO)CC2)C=C1
Thioproperazine           DB01622              Inactive                  0.000012
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1
Thiothixene               DB01623              Inactive                  0.000027
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)\C2=C\CCN2CCN(C)CC2)C=C1
Zuclopenthixol            DB01624              Inactive                  0.107967
                                    OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Isopropamide              DB01625              Inactive                  0.035055
                                    CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C
Pargyline                 DB01626              Inactive
                                    CN(CC#C)CC1=CC=CC=C1                 0.028806
Lincomycin                DB01627              Inactive                         0
                                    [H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O
Etoricoxib              DB01628              Inactive                    0.020008
                                  CC1=CC=C(C=N1)C1=NC=C(Cl)C=C1C1=CC=C(C=C1)S(C)(=O)=O
Dalfopristin            DB01764              Inactive                            0
                                  [H][C@]1(CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C/C(=O)NC\C=C/C(C)=C
Calcipotriol            DB02300              Inactive                    0.014108
                                  CC(\C=C\C(O)C1CC1)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CC(O)C1=C
Vorinostat              DB02546              Inactive
                                  ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1 0.023503
Terlipressin            DB02638              Inactive                    0.000001
                                  NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CN
Fusidic Acid            DB02703              Inactive                    0.000001
                                  [H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C
Acetic acid             DB03166   CC(O)=O Inactive                               0
Latamoxef               DB04570              Inactive                            0
                                  [H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC
Trioxsalen              DB04571              Inactive
                                  CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1    0.008933
Thiotepa                DB04572              Inactive
                                  S=P(N1CC1)(N1CC1)N1CC1                         0
Estropipate             DB04574              Inactive                    0.000457
                                  C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CC
Quinestrol              DB04575              Inactive                    0.024691
                                  [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Iodipamide              DB04711              Inactive                     0.00014
                                  OC(=O)C1=C(I)C=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1
Suramin                 DB04786              Inactive                            0
                                  CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=
Maraviroc               DB04835              Inactive                    0.000106
                                  [H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1C
Cyclandelate            DB04838              Inactive
                                  CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 0.157109
Cyproterone             DB04839              Inactive                    0.034157
                                  [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([
Debrisoquin             DB04840              Inactive
                                  NC(=N)N1CCC2=C(C1)C=CC=C2              0.143515
Flunarizine             DB04841              Inactive                    0.002044
                                  FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
Fluspirilene            DB04842              Inactive                    0.000076
                                  FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C
Mepenzolate             DB04843              Inactive                    0.004579
                                  C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Tetrabenazine           DB04844              Inactive                    0.405054
                                  COC1=CC2=C(C=C1OC)C1CC(=O)C(CC(C)C)CN1CC2
Ixabepilone             DB04845              Inactive                    0.000005
                                  [H][C@]12C[C@H](NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O
Nilotinib               DB04868              Inactive                    0.005515
                                  CC1=CN(C=N1)C1=CC(NC(=O)C2=CC(NC3=NC(=CC=N3)C3=CC=CN=C3)=C(C)
Vildagliptin            DB04876              Inactive
                                  OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N   0
Voacamine               DB04877              Inactive                            0
                                  [H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=C1C=C(OC)C(=C4)[C@
Voglibose               DB04878              Inactive                            0
                                  OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Bepotastine             DB04890              Inactive                    0.218634
                                  OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1
Vapreotide              DB04894              Inactive                            0
                                  CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC
Milnacipran             DB04896              Inactive                    0.123234
                                  CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
Ximelagatran            DB04898              Inactive                            0
                                  CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C
Permethrin              DB04930              Inactive                    0.157494
                                  CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
Lucanthone              DB04967              Inactive                    0.000002
                                  CCN(CC)CCNC1=CC=C(C)C2=C1C(=O)C1=C(S2)C=CC=C1
Trabectedin             DB05109              Inactive                            0
                                  [H][C@@]12CC3=C(C(O)=C(OC)C(C)=C3)[C@@]([H])(N1C)[C@@]1([H])N([C
Silver sulfadiazine     DB05245              Inactive                    0.000065
                                  [Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1
Methsuximide            DB05246              Inactive
                                  CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1 0.098746
Gallium nitrate         DB05260              Inactive                    0.000009
                                  [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Ecabet                  DB05265              Inactive                    0.000835
                                  [H][C@@]12CCC3=C(C=C(C(=C3)C(C)C)S(O)(=O)=O)[C@@]1(C)CCC[C@@]2(
Sodium stibogluconate   DB05630              Inactive                            0
                                  O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(O[Sb]34([O-])OC
Sertindole              DB06144              Inactive                    0.000121
                                  FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
Sulfathiazole           DB06147              Inactive
                                  NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1      0.009592
Mianserin               DB06148              Inactive
                                  CN1CCN2C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 0.003843
Sulfadimethoxine        DB06150              Inactive                    0.005021
                                  COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1
Acetylcysteine          DB06151              Inactive
                                  CC(=O)N[C@@H](CS)C(O)=O                        0
Icatibant               DB06196              Inactive                            0
                                  [H][C@]12CC(N(C(=O)C3CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC
Prasugrel               DB06209              Inactive                    0.037748
                                  CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
Droxidopa               DB06262              Inactive                    0.012371
                                  N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
Udenafil                 DB06267              Inactive                         0
                                   CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)
Sitaxentan               DB06268              Inactive                  0.000201
                                   CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=C(C)C=C3OCOC3=C2)=C1Cl
Alvimopan                DB06274              Inactive                  0.053425
                                   C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(
Temsirolimus             DB06287              Inactive                         0
                                   [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
Amisulpride              DB06288              Inactive                         0
                                   CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
Saxagliptin              DB06335              Inactive                  0.000003
                                   N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Tyloxapol                DB06439              Inactive                         0
Ethanolamine Oleate      DB06689              Inactive
                                   NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O             0
Dabigatran etexilate     DB06695              Inactive                         0
                                   CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)O
Arbekacin                DB06696              Inactive                         0
                                   NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1
Artemether               DB06697              Inactive
                                   COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3         0
Betahistine              DB06698              Inactive
                                   CNCCC1=CC=CC=N1                      0.000582
Degarelix                DB06699    ######## Inactive                   0.000001
Desvenlafaxine           DB06700              Inactive
                                   CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1   0.475215
Dexmethylphenidate       DB06701              Inactive                  0.420512
                                   COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
Fesoterodine             DB06702              Inactive                   0.00388
                                   CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
Gadobutrol               DB06703              Inactive                         0
                                   [Gd+3].OCC(O)C(CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC
Gadofosveset trisodium   DB06705              Inactive                         0
                                   O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(CO
Isometheptene            DB06706              Inactive
                                   CNC(C)CCC=C(C)C                             0
Lumefantrine             DB06708              Inactive                  0.000002
                                   CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC
Methacholine             DB06709              Inactive
                                   CC(C[N+](C)(C)C)OC(C)=O                     0
Methyltestosterone       DB06710              Inactive                  0.000025
                                   CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Nilvadipine              DB06712              Inactive                  0.000103
                                   COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
Propylhexedrine          DB06714              Inactive
                                   CNC(C)CC1CCCCC1                             0
Potassium Iodide         DB06715   [K+].[I-]  Inactive                         0
Fospropofol              DB06716              Inactive                  0.010276
                                   [Na+].[Na+].CC(C)C1=CC=CC(C(C)C)=C1OCOP([O-])([O-])=O
Fosaprepitant            DB06717              Inactive                         0
                                   C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F
Stanozolol               DB06718              Inactive                  0.000416
                                   CC1(O)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC12C
Lornoxicam               DB06725              Inactive                  0.000614
                                   CN1S(=O)(=O)C2=C(SC(Cl)=C2)C(=O)\C1=C(/O)NC1=NC=CC=C1
Gestodene                DB06730              Inactive                  0.380839
                                   CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@
Drotaverine              DB06751              Inactive                   0.22056
                                   CCOC1=CC2=C(C=C1OCC)\C(NCC2)=C\C1=CC(OCC)=C(OCC)C=C1
Alcaftadine              DB06766              Inactive                  0.388842
                                   CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12
Cabazitaxel              DB06772              Inactive                         0
                                   [H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H
Carglumic acid           DB06775              Inactive
                                   NC(=O)N[C@@H](CCC(O)=O)C(O)=O               0
Chenodeoxycholic acid    DB06777              Inactive                         0
                                   [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[
Difluprednate            DB06781              Inactive                         0
                                   [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@
Dimercaprol              DB06782   OCC(S)CS Inactive                           0
Nonoxynol-9              DB06804              Inactive                         0
                                   CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1
Plerixafor               DB06809              Inactive                  0.000029
                                   C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1
Plicamycin               DB06810    ######## Inactive                          0
Azidocillin              DB08795              Inactive                  0.000716
                                   CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])C3=CC=CC=C3)C(=O)N2C1C(O)=O
Pipazethate              DB08796              Inactive                  0.000807
                                   O=C(OCCOCCN1CCCCC1)N1C2=NC=CC=C2SC2=C1C=CC=C2
Sulfamoxole              DB08798              Inactive                  0.030615
                                   CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
Chloropyramine           DB08800              Inactive
                                   CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=NC=CC=C10.006012
Dimethindene             DB08801              Inactive                   0.31325
                                   CC(C1=C(CCN(C)C)CC2=C1C=CC=C2)C1=CC=CC=N1
Nandrolone decanoate     DB08804              Inactive                         0
                                   CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C
Roxatidine acetate       DB08806              Inactive                  0.000006
                                   CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1
Bopindolol                     Inactive                  0.173194
              DB08807 CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
Cinitapride                    Inactive                  0.000828
              DB08810 CCOC1=C(C=C(C(N)=C1)[N+]([O-])=O)C(=O)NC1CCN(CC2CCC=CC2)CC1
Tofisopam                      Inactive                  0.467629
              DB08811 CCC1C2=C(C=C(OC)C(OC)=C2)C(=NN=C1C)C1=CC(OC)=C(OC)C=C1
miRNA Naïve Bayes model
           distribution_inactive
                          0.357727
                          0.009274
                          0.294338
                          0.118899
                          0.026327
                          0.279555
                              0.201
                          0.075842
                          0.130986
                          0.473719
                          0.402942
                          0.371707
                          0.144171
                          0.051536
                          0.393869
                          0.474856
                          0.233594
                          0.234443
                          0.270207
                          0.163245
                          0.131349
                          0.425617
                          0.440914
                          0.172771
                          0.448022
                          0.061962
                          0.249711
                          0.369793
                           0.06823
                          0.465553
                          0.069562
                          0.438414
                          0.465504
                          0.173701
                          0.131349
                          0.129648
                           0.25837
                          0.339197
                          0.059195
                           0.40368
                          0.130338
                          0.216018
                          0.144629
                          0.063963
                          0.195687
0.143237
0.013016
0.224402
 0.35311
0.038438
0.089127
0.066972
0.225986
0.041623
0.121442
 0.15083
0.296053
0.094247
 0.46439
0.238254
0.152306
0.324402
0.018573
0.321638
0.026824
0.027138
0.364236
0.039536
0.022691
 0.27577
0.115509
0.111983
0.296237
0.444623
0.039324
 0.49686
0.367273
0.486517
0.076943
0.323784
0.341316
0.474399
0.016319
0.233112
0.471935
0.454254
0.149546
0.096059
0.135527
0.448022
 0.49935
0.029878
0.120608
0.365544
       0
0.023122
0.069897
0.066151
0.105545
0.199578
0.010817
0.252049
0.061992
0.270163
0.438414
0.181765
0.007379
0.238928
0.056543
0.449683
 0.02165
0.058983
 0.03361
0.215018
 0.21707
0.123516
0.156376
0.365285
0.321414
0.008224
0.133711
0.073277
0.048916
0.038004
0.167754
0.075503
0.225174
0.275024
0.378477
0.120004
0.358072
0.108941
0.066413
0.140518
0.091912
0.179089
0.081414
0.127262
0.132346
0.170223
0.244995
0.441918
 0.21173
0.184847
0.091609
0.126173
0.291981
0.249626
0.058449
0.058954
0.169134
0.476774
0.159812
0.492614
0.355954
0.111949
0.093631
0.367353
0.110195
0.144091
0.174422
0.186617
0.025473
0.396176
0.455254
0.046458
0.062423
0.415896
0.353921
0.066818
0.019899
0.420873
 0.37278
 0.01163
0.159367
0.043582
0.262618
0.208342
0.217096
 0.08974
0.059355
0.402484
0.275924
0.424634
0.211636
0.431306
0.340753
0.062452
0.067929
0.042532
0.124403
0.145516
 0.16127
0.026743
0.284153
0.275591
0.440449
0.096639
0.042611
0.039775
0.279072
0.436672
0.363373
0.072274
0.177411

       1
       1
       1
0.999985
       1
0.947315
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
0.880955
0.998471
       1
       1
       1
0.999994
       1
       1
        1
        1
        1
0.999751
 0.51908
        1
        1
        1
   0.9994
0.999894
        1
        1
        1
        1
        1
        1
        1
        1
0.985399
0.999906
0.845942
        1
        1
0.999868
0.999978
0.749063
        1
        1
0.950676
        1
        1
0.859942
0.996494
0.999956
0.999999
0.992835
        1
0.999758
        1
 0.99335
0.999756
0.768287
0.875559
0.981985
0.973229
0.999991
0.996028
       1
       1
       1
 0.99998
       1
       1
       1
       1
       1
0.741714
0.782161
0.998934
0.947909
       1
       1
0.999054
0.996949
0.999747
0.999707
       1
0.999999
0.999999
       1
       1
       1
       1
       1
0.999978
       1
       1
       1
0.999947
0.889452
       1
       1
       1
       1
0.943167
0.999993
0.638653
0.680893
0.999543
0.967931
0.999987
0.997434
0.998361
0.999157
0.659913
0.999855
       1
       1
       1
0.999639
       1
0.968383
       1
0.981941
0.968597
 0.72017
0.987527
       1
0.894818
0.999405
       1
       1
       1
       1
 0.99949
0.999926
       1
0.998916
0.972926
0.924683
       1
0.662192
       1
0.875959
0.999949
0.999997
       1
       1
0.732499
       1
0.725117
0.884742
0.551608
0.949832
0.961964
0.996169
0.999637
0.981736
       1
0.999987
0.704514
       1
       1
0.696385
       1
       1
0.999313
0.999668
       1
       1
       1
0.691363
0.862441
 0.99828
0.907123
       1
       1
0.801262
0.999827
0.988022
       1
       1
0.960483
 0.67772
       1
       1
0.783939
0.954639
0.999393
0.956001
0.999958
       1
0.999998
       1
0.641909
0.999653
0.998816
0.999976
0.521322
0.999767
       1
0.991691
0.670895
 0.99999
0.978353
 0.96517
0.785294
0.998886
       1
0.514135
0.977284
0.719453
0.991715
0.999238
       1
0.999985
0.988823
       1
0.999998
0.944583
 0.72044
       1
0.989345
       1
0.984414
       1
 0.98382
       1
0.981821
0.931116
0.986602
       1
0.999998
0.513492
0.999772
0.600816
       1
0.980661
0.501736
       1
       1
       1
0.729894
0.999996
0.993812
       1
0.999909
0.967782
0.992077
       1
0.997664
0.998226
0.999973
       1
0.898595
       1
0.993552
 0.99817
       1
       1
0.981651
0.999974
0.997288
 0.99864
       1
0.996388
       1
       1
0.611413
0.999993
0.579488
0.988856
0.796155
0.999986
       1
       1
       1
       1
0.999548
0.841422
0.830103
       1
0.999983
0.970503
       1
0.576421
0.999942
0.999916
0.993987
       1
       1
0.757296
0.999962
       1
0.943974
0.999969
       1
       1
       1
0.995269
       1
0.999823
0.846333
        1
0.999979
        1
        1
        1
0.999994
0.999345
0.999999
0.850646
0.975551
0.953061
0.579801
        1
        1
0.996538
0.845976
0.992578
        1
0.974457
0.672385
        1
        1
0.995666
        1
        1
        1
        1
0.997477
0.999428
 0.99188
 0.99078
0.999972
0.994019
        1
   0.9935
 0.72044
0.860888
0.767851
        1
        1
        1
        1
        1
0.879481
        1
        1
       1
0.999963
       1
0.643054
0.991883
0.796687
0.996477
 0.95161
       1
0.999997
       1
       1
0.996989
       1
0.994597
       1
0.999997
       1
0.999996
       1
0.973489
       1
0.999678
0.587216
0.999756
0.999917
0.825465
0.926789
       1
       1
0.995724
       1
0.999996
0.959653
0.990009
       1
0.999857
       1
       1
       1
0.986896
0.999996
       1
       1
       1
0.998947
0.998635
       1
       1
0.796155
0.991394
0.999998
0.999234
       1
       1
0.999942
       1
 0.99494
0.999999
0.974132
0.999953
0.999999
       1
       1
0.999894
       1
0.999984
       1
       1
0.998769
       1
0.999905
0.999998
0.999998
0.999964
0.999811
0.681261
0.974874
0.517654
0.543638
0.999038
0.754397
0.999967
       1
       1
       1
       1
 0.99852
0.999001
       1
       1
0.985501
0.999982
0.993354
0.996049
0.992434
       1
0.966052
       1
0.996424
0.998952
0.743653
0.998948
       1
0.806044
0.991611
0.999982
0.999995
 0.99955
0.766736
       1
0.998938
0.998535
       1
0.999983
       1
0.999994
0.683192
0.993998
       1
       1
       1
0.999996
0.997394
0.999999
0.987487
 0.99087
0.999948
       1
 0.99865
 0.99467
       1
0.993666
0.999988
0.887395
0.974721
       1
0.922232
0.761558
0.999827
       1
0.861052
       1
0.999999
       1
0.999991
0.999982
0.999999
0.998383
0.999999
       1
0.999554
       1
0.999999
0.999981
       1
       1
       1
0.972029
       1
0.999999
       1
0.999995
0.999837
       1
       1
0.907019
       1
0.815054
       1
0.783792
       1
0.999945
0.999963
0.602647
0.842834
0.999479
0.846133
       1
       1
0.918146
       1
0.999035
0.997667
0.991031
0.999998
0.994192
 0.94233
 0.99505
0.999996
        1
        1
        1
        1
0.998132
0.907394
0.977502
0.999154
        1
0.984556
0.796687
0.611411
0.910268
        1
        1
        1
        1
        1
0.929606
0.605529
        1
0.999994
        1
        1
0.995765
        1
        1
0.999987
        1
0.987852
        1
0.999832
0.998649
0.991198
0.992055
        1
0.994797
        1
        1
0.984658
   0.9971
0.959163
0.999808
0.999801
        1
0.966496
       1
       1
       1
0.999938
0.999997
0.997717
0.779691
0.980676
       1
0.977867
0.998174
       1
0.999809
       1
0.985404
0.660268
       1
 0.97759
0.999733
       1
       1
0.999996
       1
0.963194
0.942365
0.968477
0.998711
0.997263
0.998455
0.999993
0.990068
0.870123
0.994012
       1
0.787547
0.960702
0.924138
0.999943
0.949132
       1
0.711162
       1
0.744153
0.979247
       1
       1
0.995118
       1
       1
       1
0.990467
0.766079
       1
       1
0.692527
0.999999
0.893501
0.974723
0.992134
       1
       1
 0.99979
0.999987
0.999939
0.985847
       1
       1
0.959612
 0.99999
       1
0.975066
0.999999
0.986044
       1
0.923246
       1
       1
0.978781
0.638776
0.999929
0.787077
0.996847
0.994932
0.999762
       1
0.999915
0.998418
0.610525
       1
       1
       1
0.997921
       1
   0.5635
0.995304
 0.97632
        1
0.739157
0.994798
        1
        1
        1
        1
        1
        1
        1
0.902293
0.999971
0.999665
 0.99457
0.980599
0.999742
        1
 0.94961
        1
        1
0.999569
0.999629
0.996577
 0.99947
0.546336
        1
        1
0.967737
0.968982
        1
0.992222
0.656527
0.989971
0.999998
0.672644
        1
        1
0.999306
        1
        1
        1
0.727938
0.999998
0.999806
0.796687
0.629809
0.993313
0.999533
0.999759
0.999991
0.900616
0.988237
       1
0.962054
       1
       1
       1
       1
0.999979
       1
0.949832
       1
0.998767
       1
0.541521
       1
0.903118
0.939834
0.999979
0.961962
0.982223
       1
       1
       1
       1
0.999956
       1
0.874186
0.999972
0.999906
       1
0.956655
0.999974
0.877517
0.998494
0.966865
       1
0.999432
0.829883
0.999923
0.991164
0.985424
0.836836
        1
0.999999
        1
        1
        1
0.995058
        1
        1
0.963981
 0.99868
0.999874
        1
   0.5925
0.999995
0.999629
        1
0.999897
0.999254
        1
0.999995
0.636186
0.512962
0.999997
0.669177
        1
        1
        1
0.970559
0.999996
        1
        1
        1
0.999993
        1
        1
0.999667
0.999999
0.697342
0.999998
        1
        1
0.966447
        1
        1
0.986422
0.999996
0.999921
 0.99999
       1
0.999496
0.933359
0.999569
       1
0.996075
       1
       1
       1
0.994398
0.975853
       1
 0.99803
0.986016
0.944893
       1
0.957123
0.983838
0.982421
0.999964
       1
       1
0.984832
0.998601
       1
       1
0.994564
       1
       1
       1
 0.99972
       1
0.526514
       1
0.999902
       1
0.698535
0.940202
0.999998
0.999951
 0.99956
       1
0.999997
       1
0.731428
 0.88202
       1
       1
0.999793
0.999947
       1
       1
       1
0.909365
       1
       1
       1
0.985697
       1
0.944353
0.964206
0.996949
0.995669
       1
0.994744
 0.97742
       1
       1
0.906186
0.936561
0.999976
0.999936
0.999746
       1
       1
0.989696
0.997487
       1
0.972439
0.820377
       1
0.999973
0.999999
       1
       1
       1
       1
       1
0.720691
       1
       1
        1
        1
 0.99989
0.730601
        1
0.989304
        1
0.766116
0.999999
0.999999
0.999497
        1
        1
0.999185
        1
0.891637
        1
0.999168
0.993987
0.900911
        1
0.940035
0.981439
0.685638
        1
   0.7796
0.999998
        1
0.620684
        1
        1
        1
 0.60106
0.999884
0.960373
        1
        1
        1
0.999999
0.626673
        1
        1
        1
0.998611
0.999439
0.999467
0.647136
0.629809
0.826625
0.994113
       1
       1
0.999997
0.847288
0.611434
0.866575
       1
0.963096
 0.99935
0.996805
       1
0.999999
       1
0.999791
       1
0.999991
0.999311
0.999999
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
       1
0.999849
0.982097
0.994978
       1
0.999996
       1
       1
       1
0.999964
0.999975
       1
 0.87354
0.911048
       1
       1
0.949132
0.981932
0.586995
0.617797
       1
       1
       1
       1
       1
0.996806
0.995445
       1
0.978993
0.860731
0.999986
       1
 0.97168
 0.97168
0.866605
0.973016
0.510599
0.821548
0.997257
       1
       1
0.999884
0.999939
       1
       1
       1
       1
0.996654
       1
0.999995
       1
0.591478
0.999999
0.965531
0.986942
0.997141
0.999991
       1
0.999185
0.999727
0.948602
       1
0.997969
0.773321
 0.88365
0.992835
0.993349
       1
0.993623
0.912108
0.988886
0.985781
       1
       1
0.978802
0.675906
       1
0.999324
       1
       1
0.800739
0.631578
       1
0.999999
0.999644
       1
       1
 0.99669
       1
       1
       1
       1
0.978926
       1
0.833076
       1
       1
0.962927
0.948847
0.999242
0.961981
0.675569
0.999996
0.999988
0.999973
0.892033
0.964945
0.971194
       1
0.979992
       1
0.985892
0.976497
0.999999
0.999999
       1
       1
0.991067
       1
0.999543
0.975309
 0.99986
       1
0.999894
0.842891
0.965843
0.856485
0.997956
0.999924
0.995421
0.594946
0.999995
0.994485
       1
       1
       1
0.781366
       1
0.876766
       1
0.842506
0.999998
       1
0.999935
0.901254
0.999991
0.999165
       1
0.999879
0.990408
0.996157
0.994979
       1
       1
0.962252
0.987629
       1
0.999799
0.946575
       1
       1
0.999997
       1
       1
       1
       1
       1
0.999418
0.999999
0.524785
0.579488
 0.99612
       1
       1
       1
0.999998
       1
0.999975
0.999897
       1
       1
0.989724
       1
0.999584
0.999386
0.619161
 0.77944
0.611158
       1
       1
       1
       1
       1
       1
0.999971
       1
0.999284
0.999193
0.969385
0.993988
 0.68675
       1
0.999994
0.826806
0.999172
0.532371
               Approved Drugs (DrugBank)                        Predictions on miRNA RandomForest model
Generic_name                                Smiles
                                   DrugBank_id        classification distribution_active
Lorazepam                                             Active                           0.5
                                   DB00186 OC1N=C(C2=C(Cl)C=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Indecainide                                           Active
                                   DB00192 CC(C)NCCCC1(C(N)=O)C2=C(C=CC=C2)C2=C1C=CC=C20.5
Pyrimethamine                                         Active
                                   DB00205 CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1          0.9
Cladribine                                            Active                           0.6
                                   DB00242 NC1=NC(Cl)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
Isradipine                                            Active                           0.6
                                   DB00270 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
Indomethacin                                          Active                           0.5
                                   DB00328 COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
Olanzapine                                            Active
                                   DB00334 CN1CCN(CC1)C1=C2C=C(C)SC2=NC2=C(N1)C=CC=C2  0.6
Nitisinone                                            Active                           0.5
                                   DB00348 [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O
Thioguanine                                           Active
                                   DB00352 NC1=NC(=S)C2=C(N1)N=CN2                     0.5
Triamterene                                           Active
                                   DB00384 NC1=NC2=C(N=C(C3=CC=CC=C3)C(N)=N2)C(N)=N1   0.6
Penicillin V                                          Active                           0.6
                                   DB00417 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=
Zolpidem                                              Active                           0.5
                                   DB00425 CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
Prazosin                                              Active                           0.5
                                   DB00457 COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1=CC=CO1
Chlordiazepoxide                                      Active
                                   DB00475 C\N=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N\10.8
Flutamide                                             Active                           0.5
                                   DB00499 CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
Nitazoxanide                                          Active                           0.6
                                   DB00507 CC(=O)OC1=C(C=CC=C1)C(=O)NC1=NC=C(S1)[N+]([O-])=O
Adinazolam                                            Active                           0.5
                                   DB00546 CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
Lamotrigine                                           Active
                                   DB00555 NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1        0.8
Carbamazepine                                         Active
                                   DB00564 NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 0.7
Voriconazole                                          Active                           0.5
                                   DB00582 C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
Lisuride                                              Active                           0.5
                                   DB00589 [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
Clofarabine                                           Active                           0.6
                                   DB00631 [H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N=C(Cl)N=C2N
Adenosine                                             Active                           0.5
                                   DB00640 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Mebendazole                                           Active                           0.6
                                   DB00643 COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
Warfarin                                              Active                           0.5
                                   DB00682 CC(=O)CC(C1=CC=CC=C1)C1=C(O)OC2=C(C=CC=C2)C1=O
Tizanidine                                            Active
                                   DB00697 ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1              0.6
Paroxetine                                            Active                           0.7
                                   DB00715 FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
Imiquimod                                             Active
                                   DB00724 CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=C2N 0.6
Thiabendazole                                         Active
                                   DB00730 N1C2=C(C=CC=C2)N=C1C1=CSC=N1                0.8
Oxcarbazepine                                         Active
                                   DB00776 NC(=O)N1C2=C(CC(=O)C3=C1C=CC=C3)C=CC=C2     0.6
Phenelzine                                            Active
                                   DB00780 NNCCC1=CC=CC=C1                             0.7
Phenylbutazone                                        Active
                                   DB00812 CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 0.5
Diazepam                                              Active
                                   DB00829 CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1   0.8
Progabide                                             Active                           0.6
                                   DB00837 NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O
Methylphenobarbital                                   Active
                                   DB00849 CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 0.5
Diflunisal                                            Active
                                   DB00861 OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 0.5
Suprofen                                              Active
                                   DB00870 CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1 0.6
Conivaptan                                            Active                           0.8
                                   DB00872 CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=C(C=CC=C4)C4=CC=CC=C4)C=C3
Pemirolast                                            Active
                                   DB00885 CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1 0.6
Ondansetron                                           Active
                                   DB00904 CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2 0.5
Zaleplon                                              Active                           0.8
                                   DB00962 CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N
Alosetron                                             Active                           0.7
                                   DB00969 CN1C2=C(C3=C1C=CC=C3)C(=O)N(CC1=C(C)NC=N1)CC2
Azelastine                                            Active                           0.5
                                   DB00972 CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=C(C=CC=C2)C1=O
Ramelteon                                             Active
                                   DB00980 CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2      0.5
Azathioprine                                          Active
                                   DB00993 CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O  0.6
Frovatriptan              DB00998              Active                       0.5
                                    CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
Letrozole                 DB01006              Active                       0.6
                                    N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N
Metyrapone                DB01011              Active
                                    CC(C)(C(=O)C1=CC=CN=C1)C1=CC=CN=C1      0.5
Thalidomide               DB01041              Active
                                    O=C1N(C2CCC(=O)NC2=O)C(=O)C2=C1C=CC=C2  0.6
Primaquine                DB01087              Active
                                    COC1=CC2=C(N=CC=C2)C(NC(C)CCCN)=C1      0.6
Oxamniquine               DB01096              Active                       0.5
                                    CC(C)NCC1CCC2=C(N1)C=C(C(CO)=C2)[N+]([O-])=O
Papaverine                DB01113              Active                       0.5
                                    COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)=NC=C2
Anisindione               DB01125              Active
                                    COC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O 0.5
Phenobarbital             DB01174              Active
                                    CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1       0.5
Domperidone               DB01184              Active                       0.5
                                    ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2
Pergolide                 DB01186              Active                       0.5
                                    [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSC)CN2CCC
Ciclopirox                DB01188              Active
                                    CC1=CC(=O)N(O)C(=C1)C1CCCCC1            0.6
Flumazenil                DB01205              Active                       0.5
                                    CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1
Levobunolol               DB01210              Active
                                    CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O 0.5
Isocarboxazid             DB01247              Active
                                    CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1         0.6
Olsalazine                DB01250              Active                       0.6
                                    OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC(C(O)=O)=C(O)C=C1
Ergonovine                DB01253              Active                       0.6
                                    [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](C)
Paliperidone              DB01267              Active                       0.5
                                    CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
Varenicline               DB01273              Active                       0.6
                                    [H][C@]12C[C@]([H])(CNC1)C1=C2C=C2N=CC=NC2=C1
Oxybenzone                DB01428              Active
                                    COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1      0.5
Phenazopyridine           DB01438              Active
                                    NC1=CC=C(\N=N\C2=CC=CC=C2)C(N)=N1       0.7
Fludiazepam               DB01567              Active                       0.6
                                    CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1
Prazepam                  DB01588              Active                       0.7
                                    ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
Niflumic Acid             DB04552              Active
                                    OC(=O)C1=CC=CN=C1NC1=CC(=CC=C1)C(F)(F)F 0.7
Lofexidine                DB04948              Active
                                    CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1          0.6
Ibudilast                 DB05266              Active
                                    CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C        0.7
Nepafenac                 DB06802              Active
                                    NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N 0.6
Niclosamide               DB06803              Active                       0.6
                                    OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
Diloxanide                DB08792              Active                       0.5
                                    CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1

Cyanocobalamin            DB00115    ######## Inactive                       0
Tetrahydrofolic acid      DB00116              Inactive                    0.1
                                    NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=
L-Histidine               DB00117              Inactive
                                    N[C@@H](CC1=CN=CN1)C(O)=O              0.1
S-Adenosylmethionine      DB00118              Inactive                    0.1
                                    C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2
Pyruvic acid              DB00119              Inactive
                                    CC(=O)C(O)=O                             0
L-Phenylalanine           DB00120              Inactive
                                    N[C@@H](CC1=CC=CC=C1)C(O)=O            0.2
Biotin                    DB00121              Inactive                      0
                                    [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
Choline                   DB00122              Inactive
                                    C[N+](C)(C)CCO                           0
L-Lysine                  DB00123              Inactive
                                    NCCCC[C@H](N)C(O)=O                      0
L-Arginine                DB00125              Inactive
                                    N[C@@H](CCCNC(N)=N)C(O)=O                0
Vitamin C                 DB00126              Inactive
                                    OC[C@H](O)[C@H]1OC(=O)C(O)=C1O         0.1
Spermine                  DB00127              Inactive
                                    NCCCNCCCCNCCCN                           0
L-Aspartic Acid           DB00128              Inactive
                                    N[C@@H](CC(O)=O)C(O)=O                   0
L-Ornithine               DB00129              Inactive
                                    NCCC[C@H](N)C(O)=O                       0
L-Glutamine               DB00130              Inactive
                                    N[C@@H](CCC(N)=O)C(O)=O                  0
Adenosine monophosphate   DB00131              Inactive                    0.2
                                    NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H
Alpha-Linolenic Acid      DB00132              Inactive
                                    CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O         0
L-Serine                   DB00133             Inactive
                                     N[C@@H](CO)C(O)=O                         0
L-Methionine               DB00134             Inactive
                                     CSCC[C@H](N)C(O)=O                        0
L-Tyrosine                 DB00135             Inactive
                                     N[C@@H](CC1=CC=C(O)C=C1)C(O)=O            0
Calcitriol                 DB00136             Inactive                      0.1
                                     [H][C@@]1(CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)
Xanthophyll                DB00137             Inactive                        0
                                     CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=
L-Cystine                  DB00138             Inactive
                                     N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O         0
Succinic acid              DB00139             Inactive
                                     OC(=O)CCC(O)=O                            0
Riboflavin                 DB00140             Inactive                        0
                                     CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C
N-Acetyl-D-glucosamine     DB00141             Inactive                        0
                                     CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
L-Glutamic Acid            DB00142             Inactive
                                     N[C@@H](CCC(O)=O)C(O)=O                   0
Glutathione                DB00143             Inactive                        0
                                     N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
Phosphatidylserine         DB00144             Inactive                        0
                                     CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O
Glycine                    DB00145   NCC(O)=O Inactive                         0
Calcidiol                  DB00146             Inactive                      0.1
                                     [H][C@@]1(CCC2[C@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C)[C@H](C)CC
Pyridoxal                  DB00147             Inactive
                                     CC1=NC=C(CO)C(C=O)=C1O                  0.1
Creatine                   DB00148             Inactive
                                     CN(CC(O)=O)C(N)=N                         0
L-Leucine                  DB00149             Inactive
                                     CC(C)CC(N)C(O)=O                          0
L-Tryptophan               DB00150             Inactive
                                     N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 0.1
L-Cysteine                 DB00151             Inactive
                                     N[C@@H](CS)C(O)=O                         0
Thiamine                   DB00152             Inactive
                                     CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N      0.3
Ergocalciferol             DB00153             Inactive                      0.1
                                     [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C
gamma-Homolinolenic acid   DB00154             Inactive
                                     CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O        0
L-Citrulline               DB00155             Inactive
                                     N[C@@H](CCCNC(N)=O)C(O)=O                 0
L-Threonine                DB00156             Inactive
                                     C[C@@H](O)[C@H](N)C(O)=O                  0
NADH                       DB00157             Inactive                        0
                                     NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C
Folic Acid                 DB00158             Inactive                      0.1
                                     NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C
Icosapent                  DB00159             Inactive
                                     CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O0
L-Alanine                  DB00160             Inactive
                                     C[C@H](N)C(O)=O                           0
L-Valine                   DB00161             Inactive
                                     CC(C)[C@H](N)C(O)=O                       0
Vitamin A                  DB00162             Inactive
                                     CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 0.1
Vitamin E                  DB00163             Inactive                        0
                                     CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O
Pyridoxine                 DB00165             Inactive
                                     CC1=NC=C(CO)C(CO)=C1O                     0
Lipoic Acid                DB00166             Inactive
                                     OC(=O)CCCC[C@@H]1CCSS1                    0
L-Isoleucine               DB00167             Inactive
                                     CC[C@H](C)[C@H](N)C(O)=O                  0
Aspartame                  DB00168             Inactive
                                     COC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(O)=O 0.2
Cholecalciferol            DB00169             Inactive                      0.1
                                     [H][C@@]1(CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C)[C
Menadione                  DB00170             Inactive
                                     CC1=CC(=O)C2=C(C=CC=C2)C1=O             0.2
Adenosine triphosphate     DB00171             Inactive                        0
                                     NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OP
L-Proline                  DB00172             Inactive
                                     OC(=O)[C@@H]1CCCN1                        0
Adenine                    DB00173             Inactive
                                     NC1=NC=NC2=C1NC=N2                        0
L-Asparagine               DB00174             Inactive
                                     N[C@@H](CC(N)=O)C(O)=O                    0
Pravastatin                DB00175             Inactive                      0.1
                                     [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C
Fluvoxamine                DB00176             Inactive
                                     COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F 0.3
Valsartan                  DB00177             Inactive                      0.1
                                     CCCCC(=O)N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)[C@@H](C(C)C)
Ramipril                   DB00178             Inactive                        0
                                     [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H
Masoprocol                 DB00179             Inactive                      0.1
                                     C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
Flunisolide                DB00180             Inactive                        0
                                     [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@
Baclofen            DB00181              Inactive
                              NCC(CC(O)=O)C1=CC=C(Cl)C=C1             0.2
Amphetamine         DB00182              Inactive
                              C[C@H](N)CC1=CC=CC=C1                   0.3
Pentagastrin        DB00183              Inactive                       0
                              CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OCC(C)
Nicotine            DB00184              Inactive
                              CN1CCCC1C1=CC=CN=C1                       0
Cevimeline          DB00185              Inactive
                              C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1            0
Esmolol             DB00187              Inactive
                              COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 0.3
Bortezomib          DB00188              Inactive                     0.2
                              CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=NC=CN=C1)B(O
Ethchlorvynol       DB00189              Inactive
                              CCC(O)(\C=C\Cl)C#C                        0
Carbidopa           DB00190              Inactive
                              C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O 0.1
Phentermine         DB00191              Inactive
                              CC(C)(N)CC1=CC=CC=C1                    0.3
Tramadol            DB00193              Inactive                     0.2
                              COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
Vidarabine          DB00194              Inactive                     0.3
                              O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Betaxolol           DB00195              Inactive
                              CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 0.1
Fluconazole         DB00196              Inactive                     0.4
                              OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
Oseltamivir         DB00198              Inactive                       0
                              CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Erythromycin        DB00199              Inactive                       0
                              CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Hydroxocobalamin    DB00200    ######## Inactive                        0
Caffeine            DB00201              Inactive
                              CN1C=NC2=C1C(=O)N(C)C(=O)N2C            0.1
Succinylcholine     DB00202              Inactive
                              C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C 0
Sildenafil          DB00203              Inactive                       0
                              CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)C
Dofetilide          DB00204              Inactive                       0
                              CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
Reserpine           DB00206              Inactive                       0
                              [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H
Azithromycin        DB00207              Inactive                       0
                              CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Ticlopidine         DB00208              Inactive
                              ClC1=C(CN2CCC3=C(C2)C=CS3)C=CC=C1       0.1
Trospium            DB00209              Inactive                     0.1
                              OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
Adapalene           DB00210              Inactive                     0.3
                              COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1
Midodrine           DB00211              Inactive
                              COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1        0.2
Remikiren           DB00212              Inactive                       0
                              CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C
Pantoprazole        DB00213              Inactive                     0.1
                              COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1
Torasemide          DB00214              Inactive                     0.2
                              CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC(C)=CC=C2)C=CN=C1
Citalopram          DB00215              Inactive                     0.2
                              CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
Eletriptan          DB00216              Inactive                     0.1
                              CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
Bethanidine         DB00217              Inactive                     0.1
                              OC(=O)[C@@H]1CC(=C\C=[N+]2/[C@@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O
Moxifloxacin        DB00218              Inactive                     0.1
                              [H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(OC)C2=C(C=C1F)C(=O)C(=CN2C1C
Oxyphenonium        DB00219              Inactive                     0.1
                              CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Nelfinavir          DB00220              Inactive                       0
                              [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=
Isoetharine         DB00221              Inactive
                              CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1        0.1
Glimepiride         DB00222              Inactive                     0.2
                              CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1
Diflorasone         DB00223              Inactive                       0
                              [H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H]
Indinavir           DB00224              Inactive                     0.1
                              CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](
Gadodiamide         DB00225              Inactive                       0
                              O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=
Guanadrel Sulfate   DB00226              Inactive
                              NC(N)=NCC1COC2(CCCCC2)O1                  0
Lovastatin          DB00227              Inactive                       0
                              [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C
Enflurane           DB00228              Inactive
                              FC(F)OC(F)(F)C(F)Cl                       0
Cefotiam            DB00229              Inactive                       0
                              [H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC
Pregabalin          DB00230              Inactive
                              CC(C)C[C@H](CN)CC(O)=O                    0
Temazepam           DB00231              Inactive                     0.2
                              CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
Methyclothiazide      DB00232              Inactive                        0
                                CN1C(CCl)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O
Aminosalicylic Acid   DB00233              Inactive
                                NC1=CC(O)=C(C=C1)C(O)=O                  0.1
Reboxetine            DB00234              Inactive                      0.3
                                [H][C@]1(CNCCO1)[C@@H](OC1=C(OCC)C=CC=C1)C1=CC=CC=C1
Milrinone             DB00235              Inactive
                                CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1        0.4
Pipobroman            DB00236              Inactive
                                BrCCC(=O)N1CCN(CC1)C(=O)CCBr               0
Butabarbital          DB00237              Inactive
                                CCC(C)C1(CC)C(=O)NC(=O)NC1=O               0
Nevirapine            DB00238              Inactive
                                CC1=C2NC(=O)C3=CC=CN=C3N(C3CC3)C2=NC=C1  0.4
Oxiconazole           DB00239              Inactive                        0
                                ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Alclometasone         DB00240              Inactive                      0.1
                                [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C
Butalbital            DB00241              Inactive
                                CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O           0.1
Ranolazine            DB00243              Inactive                      0.1
                                COC1=C(OCC(O)CN2CCN(CC(=O)NC3=C(C)C=CC=C3C)CC2)C=CC=C1
Mesalazine            DB00244              Inactive
                                NC1=CC=C(O)C(=C1)C(O)=O                  0.1
Benztropine           DB00245              Inactive                        0
                                [H][C@@]12CC[C@]([H])(CC(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
Ziprasidone           DB00246              Inactive                      0.2
                                ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2
Methysergide          DB00247              Inactive                      0.2
                                [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H]
Cabergoline           DB00248              Inactive                      0.2
                                [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@H](CN2CC=C)C(=O)
Idoxuridine           DB00249              Inactive                      0.3
                                OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O
Dapsone               DB00250              Inactive
                                NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 0.1
Terconazole           DB00251              Inactive                        0
                                CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(C
Phenytoin             DB00252              Inactive
                                O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1  0.1
Medrysone             DB00253              Inactive                        0
                                [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2(
Doxycycline           DB00254              Inactive                      0.2
                                [H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(
Diethylstilbestrol    DB00255              Inactive
                                CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1  0.2
Lymecycline           DB00256              Inactive                      0.1
                                [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@
Clotrimazole          DB00257              Inactive                        0
                                ClC1=C(C=CC=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Calcium Acetate       DB00258              Inactive
                                [Ca++].CC([O-])=O.CC([O-])=O               0
Sulfanilamide         DB00259              Inactive
                                NC1=CC=C(C=C1)S(N)(=O)=O                   0
Cycloserine           DB00260   NC1CONC1=O Inactive                        0
Anagrelide            DB00261              Inactive
                                Cl.ClC1=C(Cl)C2=C(C=C1)N=C1NC(=O)CN1C2 0.2
Carmustine            DB00262              Inactive
                                ClCCNC(=O)N(CCCl)N=O                       0
Sulfisoxazole         DB00263              Inactive
                                CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C 0
Metoprolol            DB00264              Inactive
                                COCCC1=CC=C(OCC(O)CNC(C)C)C=C1           0.2
Crotamiton            DB00265              Inactive
                                CCN(C(=O)C=CC)C1=C(C)C=CC=C1             0.2
Dicumarol             DB00266              Inactive                      0.2
                                OC1=C(CC2=C(O)OC3=C(C=CC=C3)C2=O)C(=O)C2=C(O1)C=CC=C2
Cefmenoxime           DB00267              Inactive                        0
                                [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC)\C1=C
Ropinirole            DB00268              Inactive
                                CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1          0.2
Chlorotrianisene      DB00269              Inactive                      0.2
                                COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
Diatrizoate           DB00271              Inactive                      0.2
                                CC(=O)NC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I
Betazole              DB00272              Inactive
                                NCCC1=CC=NN1                               0
Topiramate            DB00273              Inactive                        0
                                [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])O
Cefmetazole           DB00274              Inactive                        0
                                [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)
Olmesartan            DB00275              Inactive                        0
                                CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)C(=O)OCC1=
Amsacrine             DB00276              Inactive                      0.1
                                COC1=C(NC2=C3C=CC=CC3=NC3=C2C=CC=C3)C=CC(NS(C)(=O)=O)=C1
Theophylline          DB00277              Inactive
                                CN1C2=C(NC=N2)C(=O)N(C)C1=O              0.1
Argatroban            DB00278              Inactive                        0
                                C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1
Liothyronine          DB00279              Inactive                      0.1
                                N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
Disopyramide          DB00280              Inactive                        0
                                CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
Lidocaine              DB00281              Inactive
                                 CCN(CC)CC(=O)NC1=C(C)C=CC=C1C           0.1
Pamidronate            DB00282              Inactive
                                 NCCC(O)(P(O)(O)=O)P(O)(O)=O               0
Clemastine             DB00283              Inactive                       0
                                 CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Acarbose               DB00284              Inactive                       0
                                 C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO
Venlafaxine            DB00285              Inactive
                                 COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1     0.1
Conjugated Estrogens   DB00286              Inactive                       0
                                 [Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=
Travoprost             DB00287              Inactive                       0
                                 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@
Amcinonide             DB00288              Inactive                       0
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)
Atomoxetine            DB00289              Inactive
                                 CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1    0
Bleomycin              DB00290              Inactive                       0
                                 C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H
Chlorambucil           DB00291              Inactive
                                 OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl       0.1
Etomidate              DB00292              Inactive
                                 CCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1        0.4
Raltitrexed            DB00293              Inactive                       0
                                 CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O
Etonogestrel           DB00294              Inactive                       0
                                 CCC12CC(=C)C3C(CCC4=CC(=O)CCC34)C1CC[C@@]2(O)C#C
Morphine               DB00295              Inactive                     0.2
                                 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C
Ropivacaine            DB00296              Inactive
                                 CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C 0
Bupivacaine            DB00297              Inactive
                                 CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C         0
Dapiprazole            DB00298              Inactive
                                 CC1=C(C=CC=C1)N1CCN(CCC2=NN=C3CCCCN23)CC1 0
Penciclovir            DB00299              Inactive
                                 NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2      0.2
Tenofovir              DB00300              Inactive
                                 C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O    0
Flucloxacillin         DB00301              Inactive                     0.2
                                 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Tranexamic Acid        DB00302              Inactive
                                 NCC1CCC(CC1)C(O)=O                        0
Ertapenem              DB00303              Inactive                     0.1
                                 [H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C
Desogestrel            DB00304              Inactive                       0
                                 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])C
Mitomycin              DB00305              Inactive                     0.1
                                 CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=
Talbutal               DB00306              Inactive
                                 CCC(C)C1(CC=C)C(=O)N(C)C(=O)N(C)C1=O    0.1
Bexarotene             DB00307              Inactive                     0.3
                                 CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
Ibutilide              DB00308              Inactive                       0
                                 CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
Vindesine              DB00309              Inactive                     0.3
                                 [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@]5([H])CN(C[C
Chlorthalidone         DB00310              Inactive                       0
                                 NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=C1C=CC=C2
Ethoxzolamide          DB00311              Inactive
                                 CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O      0.2
Pentobarbital          DB00312              Inactive
                                 CCCC(C)C1(CC)C(=O)NC(=O)NC1=O             0
Valproic Acid          DB00313              Inactive
                                 CCCC(CCC)C(O)=O                           0
Capreomycin            DB00314              Inactive                       0
                                 [H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@
Zolmitriptan           DB00315              Inactive                     0.2
                                 CN(C)CCC1=CNC2=C1C=C(C[C@@H]1COC(=O)N1)C=C2
Acetaminophen          DB00316              Inactive
                                 CC(=O)NC1=CC=C(O)C=C1                   0.2
Gefitinib              DB00317              Inactive                     0.2
                                 COC1=CC2=C(C=C1OCCCN1CCOCC1)C(NC1=CC(Cl)=C(F)C=C1)=NC=N2
Codeine                DB00318              Inactive                     0.2
                                 [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])
Piperacillin           DB00319              Inactive                       0
                                 [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1
Dihydroergotamine      DB00320              Inactive                     0.1
                                 [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C
Amitriptyline          DB00321              Inactive
                                 CN(C)CCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2  0.1
Floxuridine            DB00322              Inactive                     0.1
                                 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O
Tolcapone              DB00323              Inactive                     0.3
                                 CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
Fluorometholone        DB00324              Inactive                     0.2
                                 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([
Nitroprusside          DB00325              Inactive
                                 O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N        0.1
Calcium Gluceptate     DB00326              Inactive                       0
                                 [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C
Hydromorphone          DB00327              Inactive                     0.4
                                 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C
Ethambutol            DB00330              Inactive
                                CCC(CO)NCCNC(CC)CO                       0
Metformin             DB00331              Inactive
                                CN(C)C(=N)NC(N)=N                        0
Ipratropium           DB00332              Inactive                    0.1
                                [H][C@@]12CC[C@]([H])(CC(C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C
Methadone             DB00333              Inactive                      0
                                CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Atenolol              DB00335              Inactive
                                CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1      0.2
Nitrofurazone         DB00336              Inactive
                                NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O    0.1
Pimecrolimus          DB00337              Inactive                      0
                                [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([
Omeprazole            DB00338              Inactive                    0.3
                                COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
Pyrazinamide          DB00339              Inactive
                                NC(=O)C1=NC=CN=C1                      0.1
Metixene              DB00340              Inactive
                                CN1CCCC(CC2C3=C(SC4=C2C=CC=C4)C=CC=C3)C1 0
Cetirizine            DB00341              Inactive                      0
                                OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Terfenadine           DB00342              Inactive                    0.1
                                CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC
Diltiazem             DB00343              Inactive                    0.1
                                COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC
Protriptyline         DB00344              Inactive
                                CNCCCC1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 0.1
Aminohippurate        DB00345              Inactive
                                NC1=CC=C(C=C1)C(=O)NCC(O)=O            0.2
Alfuzosin             DB00346              Inactive                    0.1
                                COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1
Trimethadione         DB00347              Inactive
                                CN1C(=O)OC(C)(C)C1=O                     0
Clobazam              DB00349              Inactive                    0.4
                                CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O
Minoxidil             DB00350              Inactive
                                NC1=NC(=CC(N)=[N+]1[O-])N1CCCCC1       0.1
Megestrol             DB00351              Inactive                    0.2
                                [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C
Methylergonovine      DB00353              Inactive                    0.2
                                [H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)N[C@@H](CC
Buclizine             DB00354              Inactive                      0
                                CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
Aztreonam             DB00355              Inactive                      0
                                C[C@H]1[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)\C2=CSC([NH3+])=N2)C(=O)N
Chlorzoxazone         DB00356              Inactive
                                ClC1=CC2=C(OC(=O)N2)C=C1               0.3
Aminoglutethimide     DB00357              Inactive
                                CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1       0.1
Mefloquine            DB00358              Inactive                    0.3
                                OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
Sulfadiazine          DB00359              Inactive
                                NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1      0
Tetrahydrobiopterin   DB00360              Inactive
                                CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2     0.2
Vinorelbine           DB00361              Inactive                    0.2
                                [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(CC5CN(CC(CC)=C5)C
Anidulafungin         DB00362              Inactive                      0
                                [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O
Clozapine             DB00363              Inactive                    0.1
                                CN1CCN(CC1)C1=NC2=C(NC3=C1C=CC=C3)C=CC(Cl)=C2
Sucralfate            DB00364              Inactive                    0.1
                                O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O
Grepafloxacin         DB00365              Inactive                    0.3
                                CC1CN(CCN1)C1=CC2=C(C(=O)C(=CN2C2CC2)C(O)=O)C(C)=C1F
Doxylamine            DB00366              Inactive
                                CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1 0.3
Levonorgestrel        DB00367              Inactive                      0
                                [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(
Norepinephrine        DB00368              Inactive
                                NC[C@H](O)C1=CC(O)=C(O)C=C1              0
Cidofovir             DB00369              Inactive
                                NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1  0
Mirtazapine           DB00370              Inactive
                                CN1CCN2C(C1)C1=C(CC3=CC=CN=C23)C=CC=C1 0.1
Meprobamate           DB00371              Inactive
                                CCCC(C)(COC(N)=O)COC(N)=O                0
Thiethylperazine      DB00372              Inactive                    0.1
                                CCSC1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1
Timolol               DB00373              Inactive
                                CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1  0.1
Treprostinil          DB00374              Inactive                      0
                                [H][C@@]12C[C@H](O)[C@@H](CC[C@H](O)CCCCC)[C@]1([H])CC1=C(C2)C
Colestipol            DB00375              Inactive
                                ClCC1CO1.NCCNCCNCCNCCN                   0
Trihexyphenidyl       DB00376              Inactive
                                OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1      0
Palonosetron          DB00377              Inactive                    0.1
                                [H][C@]12CCCC3=CC=CC(C(=O)N(C1)[C@@H]1CN4CCC1CC4)=C23
Dydrogesterone        DB00378              Inactive                      0
                                [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=
Mexiletine            DB00379              Inactive
                                CC(N)COC1=C(C)C=CC=C1C                   0
Dexrazoxane               DB00380                  Inactive
                                    C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1  0
Amlodipine                DB00381                  Inactive                     0
                                    CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC
Tacrine                   DB00382                  Inactive
                                    NC1=C2CCCCC2=NC2=C1C=CC=C2                0.4
Oxyphencyclimine          DB00383                  Inactive
                                    CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C10.1
Valrubicin                DB00385                  Inactive                   0.2
                                    CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)
Procyclidine              DB00387                  Inactive
                                    OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1          0
Phenylephrine             DB00388                  Inactive
                                    CNC[C@H](O)C1=CC(O)=CC=C1                 0.2
Carbimazole               DB00389                  Inactive
                                    CCOC(=O)N1C=CN(C)C1=S                     0.2
Digoxin                   DB00390                  Inactive                     0
                                    [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)C(CC[C@]34O)C3=
Sulpiride                 DB00391                  Inactive
                                    CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O   0
Ethopropazine             DB00392                  Inactive
                                    CCN(CC)C(C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2  0.2
Nimodipine                DB00393                  Inactive                   0.2
                                    COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
Beclomethasone            DB00394                  Inactive                   0.2
                                    [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl
Carisoprodol              DB00395                  Inactive
                                    CCCC(C)(COC(N)=O)COC(=O)NC(C)C              0
Progesterone              DB00396                  Inactive                     0
                                    [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2
Phenylpropanolamine       DB00397                  Inactive
                                    C[C@@H](N)[C@@H](O)C1=CC=CC=C1            0.4
Sorafenib                 DB00398                  Inactive                     0
                                    CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C
Zoledronate               DB00399                  Inactive
                                    OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O          0
Griseofulvin              DB00400                  Inactive                   0.1
                                    COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
Nisoldipine               DB00401                  Inactive                   0.1
                                    COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)C
Eszopiclone               DB00402                  Inactive                   0.1
                                    CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
Ceruletide                DB00403                  Inactive                   0.1
                                    CCCC[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@
Alprazolam                DB00404                  Inactive                   0.4
                                    CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
Dexbrompheniramine        DB00405                  Inactive
                                    CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=NC=CC=C1 0.1
Gentian Violet            DB00406                  Inactive                   0.2
                                    CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C
Ardeparin                 DB00407                  Inactive                     0
                                    CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Loxapine                  DB00408                  Inactive                   0.2
                                    CN1CCN(CC1)C1=NC2=C(OC3=C1C=C(Cl)C=C3)C=CC=C2
Remoxipride               DB00409                  Inactive
                                    CCN1CCC[C@H]1CNC(=O)C1=C(OC)C(Br)=CC=C1OC   0
Mupirocin                 DB00410                  Inactive                     0
                                    C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O
Carbachol                 DB00411                  Inactive
                                    C[N+](C)(C)CCOC(N)=O                        0
Rosiglitazone             DB00412                  Inactive                   0.1
                                    CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1
Pramipexole               DB00413                  Inactive
                                    CCCN[C@@H]1CCC2=C(C1)SC(N)=N2             0.3
Acetohexamide             DB00414                  Inactive                   0.1
                                    CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
Ampicillin                DB00415                  Inactive                     0
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Metocurine Iodide         DB00416                  Inactive                   0.4
                                    [I-].[I-].[H][C@]12CC3=CC=C(OC4=C(OC)C(OC)=CC5=C4[C@@]([H])(CC4=CC
Secobarbital              DB00418                  Inactive
                                    CCC[C@@H](C)C1(CC=C)C(=O)NC(=O)NC1=O 0.2
Miglustat                 DB00419                  Inactive
                                    CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO    0
Promazine                 DB00420                  Inactive
                                    CN(C)CCCN1C2=C(SC3=C1C=CC=C3)C=CC=C2 0.2
Spironolactone            DB00421                  Inactive                     0
                                    [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H
Methylphenidate           DB00422                  Inactive
                                    COC(=O)C(C1CCCCN1)C1=CC=CC=C1             0.3
Methocarbamol             DB00423                  Inactive
                                    COC1=C(OCC(O)COC(N)=O)C=CC=C1             0.1
Hyoscyamine               DB00424                  Inactive
                                    CN1C2CCC1CC(C2)OC(=O)[C@H](CO)C1=CC=CC=C1 0.1
Famciclovir               DB00426                  Inactive
                                    CC(=O)OCC(CCN1C=NC2=C1N=C(N)N=C2)COC(C)=O 0.1
Triprolidine              DB00427                  Inactive
                                    CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=NC=CC=C1  0.2
Streptozocin              DB00428                  Inactive                     0
                                    CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Carboprost Tromethamine   DB00429                  Inactive                   0.2
                                    CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(
Cefpiramide               DB00430                  Inactive                     0
                                    [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)C2NC(=O)[C@H](NC(=O)C1=CN
Lindane                     DB00431               Inactive
                                      ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl               0
Trifluridine                DB00432               Inactive                     0.2
                                      OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F
Prochlorperazine            DB00433               Inactive                     0.1
                                      CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Cyproheptadine              DB00434               Inactive                     0.2
                                      CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
Nitric Oxide                DB00435   [N]=O       Inactive                       0
Bendroflumethiazide         DB00436               Inactive                     0.1
                                      NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
Allopurinol                 DB00437               Inactive
                                      O=C1N=CN=C2NNC=C12                         0
Ceftazidime                 DB00438               Inactive                       0
                                      [H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C
Trimethoprim                DB00440               Inactive
                                      COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC    0.2
Gemcitabine                 DB00441               Inactive                     0.2
                                      NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
Entecavir                   DB00442               Inactive                     0.2
                                      NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C
Betamethasone               DB00443               Inactive                     0.1
                                      [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)
Teniposide                  DB00444               Inactive                       0
                                      [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3
Epirubicin                  DB00445               Inactive                       0
                                      COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Chloramphenicol             DB00446               Inactive                     0.1
                                      OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O
Loracarbef                  DB00447               Inactive                     0.1
                                      O.N[C@@H](C(=O)NC1C2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1
Lansoprazole                DB00448               Inactive                     0.1
                                      CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=C(N1)C=CC=C2
Dipivefrin                  DB00449               Inactive                     0.1
                                      CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1
Droperidol                  DB00450               Inactive                     0.2
                                      FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=C1C=CC=C2
Levothyroxine               DB00451               Inactive                     0.1
                                      N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
Framycetin                  DB00452               Inactive                       0
                                      NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Clomocycline                DB00453               Inactive                     0.2
                                      [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC(Cl)=C4[C@@]3(C)O)=C(O)
Meperidine                  DB00454               Inactive
                                      CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1         0.2
Loratadine                  DB00455               Inactive                     0.2
                                      CCOC(=O)N1CCC(CC1)=C1C2=NC=CC=C2CCC2=C1C=CC(Cl)=C2
Cefalotin                   DB00456               Inactive                       0
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O
Imipramine                  DB00458               Inactive
                                      CN(C)CCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2 0
Acitretin                   DB00459               Inactive                     0.1
                                      COC1=C(C)C(C)=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)=C1
Verteporfin                 DB00460               Inactive                     0.1
                                      COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=
Nabumetone                  DB00461               Inactive
                                      COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2        0.1
Methylscopolamine           DB00462               Inactive                       0
                                      [Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](C
Metharbital                 DB00463               Inactive
                                      CCC1(CC)C(=O)NC(=O)N(C)C1=O                0
Sodium Tetradecyl Sulfate   DB00464               Inactive
                                      CCCCCCCCCCCCCCOS(O)(=O)=O                  0
Ketorolac                   DB00465               Inactive
                                      OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1 0.1
Picrotoxin                  DB00466               Inactive                       0
                                      [H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C
Enoxacin                    DB00467               Inactive                     0.3
                                      CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N1CCNCC1)C(F)=C2
Quinine                     DB00468               Inactive                     0.2
                                      [H][C@]1(CC2CCN1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2
Tenoxicam                   DB00469               Inactive                       0
                                      CN1S(=O)(=O)C2=C(SC=C2)C(=O)\C1=C(\O)NC1=NC=CC=C1
Marinol                     DB00470               Inactive                       0
                                      [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1
Montelukast                 DB00471               Inactive                     0.3
                                      CC(C)(O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C2=CC(\C=C\C3=NC4=C(C=CC
Fluoxetine                  DB00472               Inactive
                                      CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 0.2
Hexylcaine                  DB00473               Inactive
                                      CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1          0.3
Methohexital                DB00474               Inactive
                                      CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O 0.1
Duloxetine                  DB00476               Inactive
                                      CNCC[C@H](OC1=CC=CC2=C1C=CC=C2)C1=CC=CS1 0.3
Chlorpromazine              DB00477               Inactive
                                      CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 0.1
Rimantadine                 DB00478               Inactive
                                      CC(N)C12CC3CC(CC(C3)C1)C2                  0
Amikacin                    DB00479               Inactive                       0
                                      NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C
Lenalidomide                DB00480               Inactive
                                      NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O 0.3
Raloxifene                   DB00481               Inactive                      0.2
                                       OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O
Celecoxib                    DB00482               Inactive                      0.4
                                       CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
Gallamine Triethiodide       DB00483               Inactive
                                       CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC 0
Brimonidine                  DB00484               Inactive
                                       BrC1=C(NC2=NCCN2)C=CC2=C1N=CC=N2          0.3
Dicloxacillin                DB00485               Inactive                      0.3
                                       [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Nabilone                     DB00486               Inactive                        0
                                       [H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(=C1)C(C)(C)CCC
Pefloxacin                   DB00487               Inactive                      0.2
                                       CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2
Altretamine                  DB00488               Inactive
                                       CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C            0.1
Sotalol                      DB00489               Inactive
                                       CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1       0.2
Buspirone                    DB00490               Inactive                        0
                                       O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
Miglitol                     DB00491               Inactive
                                       OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO     0
Fosinopril                   DB00492               Inactive                        0
                                       CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=
Cefotaxime                   DB00493               Inactive                        0
                                       [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=NOC)C1=CSC(N)=N1
Entacapone                   DB00494               Inactive                      0.2
                                       CCN(CC)C(=O)C(\C#N)=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
Zidovudine                   DB00495               Inactive                      0.1
                                       CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
Darifenacin                  DB00496               Inactive                      0.1
                                       NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC
Oxycodone                    DB00497               Inactive                      0.2
                                       [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)C
Phenindione                  DB00498               Inactive
                                       O=C1C(C(=O)C2=C1C=CC=C2)C1=CC=CC=C1 0.4
Tolmetin                     DB00500               Inactive
                                       CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C10.3
Cimetidine                   DB00501               Inactive
                                       C\N=C(\NCCSCC1=C(C)NC=N1)NC#N             0.1
Haloperidol                  DB00502               Inactive                      0.2
                                       OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Ritonavir                    DB00503               Inactive                        0
                                       CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@
Levallorphan                 DB00504               Inactive                      0.1
                                       [H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2
Tridihexethyl                DB00505               Inactive
                                       CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1 0.1
Norgestrel                   DB00506               Inactive                        0
                                       [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(
Triflupromazine              DB00508               Inactive                      0.3
                                       CN(C)CCCN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2
Dextrothyroxine              DB00509               Inactive                      0.1
                                       NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
Divalproex sodium            DB00510               Inactive
                                       [Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O 0
Acetyldigitoxin              DB00511               Inactive                        0
                                       [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O
Vancomycin                   DB00512    ######## Inactive                          0
Aminocaproic Acid            DB00513   NCCCCCC(O)=OInactive                        0
Dextromethorphan             DB00514               Inactive                        0
                                       [H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2
Cisplatin                    DB00515               Inactive
                                       N[Pt](N)(Cl)Cl                              0
Bentoquatam                  DB00516               Inactive
                                       O.O=[Si]=O.O=[Al]O[Al]=O                    0
Anisotropine Methylbromide   DB00517               Inactive                        0
                                       [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CCC)CCC)[N+]2(C)C
Albendazole                  DB00518               Inactive
                                       CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2         0.3
Trandolapril                 DB00519               Inactive                        0
                                       [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OC
Caspofungin                  DB00520               Inactive                        0
                                       CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[
Carteolol                    DB00521               Inactive
                                       CC(C)(C)NCC(O)COC1=C2CCC(=O)NC2=CC=C1 0.1
Bentiromide                  DB00522               Inactive                      0.2
                                       OC(=O)C1=CC=C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1
Alitretinoin                 DB00523               Inactive                      0.1
                                       CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O
Metolazone                   DB00524               Inactive                        0
                                       CC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)C(=O)N1C1=C(C)C=CC=C1
Tolnaftate                   DB00525               Inactive                      0.2
                                       CN(C(=S)OC1=CC2=C(C=CC=C2)C=C1)C1=CC(C)=CC=C1
Oxaliplatin                  DB00526               Inactive
                                       O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O0
Dibucaine                    DB00527               Inactive                      0.2
                                       CCCCOC1=NC2=C(C=CC=C2)C(=C1)C(=O)NCCN(CC)CC
Lercanidipine                DB00528               Inactive                        0
                                       COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(
Foscarnet                    DB00529               Inactive
                                       OC(=O)P(O)(O)=O                             0
Erlotinib                DB00530               Inactive                     0.3
                                   COCCOC1=C(OCCOC)C=C2C(NC3=CC(=CC=C3)C#C)=NC=NC2=C1
Cyclophosphamide         DB00531               Inactive
                                   ClCCN(CCCl)P1(=O)NCCCO1                    0
Mephenytoin              DB00532               Inactive
                                   CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1          0.4
Chlormerodrin            DB00534               Inactive
                                   COC(CNC(N)=O)C[Hg]Cl                       0
Cefdinir                 DB00535               Inactive                     0.1
                                   [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O
Guanidine                DB00536   NC(N)=N Inactive                           0
Ciprofloxacin            DB00537               Inactive                     0.3
                                   OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O
Gadoversetamide          DB00538               Inactive                       0
                                   [Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC(
Toremifene               DB00539               Inactive                     0.1
                                   CN(C)CCOC1=CC=C(C=C1)C(\C1=CC=CC=C1)=C(\CCCl)C1=CC=CC=C1
Nortriptyline            DB00540               Inactive
                                   CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2 0.1
Vincristine              DB00541               Inactive                     0.2
                                   [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@]5([H])CN(C[C
Benazepril               DB00542               Inactive                     0.1
                                   CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=C(C=CC=C2)N(CC(O)=O)C
Amoxapine                DB00543               Inactive                     0.3
                                   ClC1=CC2=C(OC3=C(C=CC=C3)N=C2N2CCNCC2)C=C1
Fluorouracil             DB00544               Inactive
                                   FC1=CNC(=O)NC1=O                           0
Pyridostigmine           DB00545               Inactive
                                   CN(C)C(=O)OC1=CC=C[N+](C)=C1               0
Desoximetasone           DB00547               Inactive                     0.1
                                   [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F
Azelaic Acid             DB00548               Inactive
                                   OC(=O)CCCCCCCC(O)=O                        0
Zafirlukast              DB00549               Inactive                       0
                                   COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(
Propylthiouracil         DB00550               Inactive
                                   CCCC1=CC(=O)NC(=S)N1                       0
Acetohydroxamic Acid     DB00551   CC(=O)NO Inactive                          0
Pentostatin              DB00552               Inactive                     0.2
                                   OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O
Methoxsalen              DB00553               Inactive
                                   COC1=C2OC(=O)C=CC2=CC2=C1OC=C2           0.3
Piroxicam                DB00554               Inactive                     0.1
                                   CN1\C(C(=O)C2=C(C=CC=C2)S1(=O)=O)=C(\O)NC1=NC=CC=C1
Perflutren               DB00556               Inactive
                                   FC(F)(F)C(F)(F)C(F)(F)F                    0
Hydroxyzine              DB00557               Inactive                       0
                                   OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Zanamivir                DB00558               Inactive                       0
                                   [H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](
Bosentan                 DB00559               Inactive                       0
                                   COC1=C(OC2=C(OCCO)N=C(N=C2NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)C2=NC
Tigecycline              DB00560               Inactive                     0.1
                                   [H][C@@]12CC3=C(C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N
Doxapram                 DB00561               Inactive                     0.2
                                   CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
Benzthiazide             DB00562               Inactive                       0
                                   NS(=O)(=O)C1=CC2=C(NC(CSCC3=CC=CC=C3)=NS2(=O)=O)C=C1Cl
Methotrexate             DB00563               Inactive                     0.1
                                   CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O
Cisatracurium Besylate   DB00565               Inactive                     0.2
                                   [O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C
Succimer                 DB00566               Inactive
                                   OC(=O)C(S)C(S)C(O)=O                       0
Cephalexin               DB00567               Inactive                     0.2
                                   [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
Cinnarizine              DB00568               Inactive                       0
                                   C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
Fondaparinux sodium      DB00569    ######## Inactive                         0
Vinblastine              DB00570               Inactive                     0.2
                                   [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@@H]5CN(C[C@
Propranolol              DB00571               Inactive
                                   CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2         0.2
Atropine                 DB00572               Inactive                     0.1
                                   [H][C@]12CC[C@]([H])(CC(C1)OC(=O)C(CO)C1=CC=CC=C1)N2C
Fenoprofen               DB00573               Inactive
                                   CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 0.1
Clonidine                DB00575               Inactive
                                   ClC1=CC=CC(Cl)=C1NC1=NCCN1               0.3
Sulfamethizole           DB00576               Inactive
                                   CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1       0
Valaciclovir             DB00577               Inactive                     0.2
                                   CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O
Carbenicillin            DB00578               Inactive                     0.3
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1
Mazindol                 DB00579               Inactive
                                   OC1(N2CCN=C2C2=C1C=CC=C2)C1=CC=C(Cl)C=C1 0.1
Lactulose                DB00581               Inactive                       0
                                   OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@
L-Carnitine              DB00583               Inactive
                                   C[N+](C)(C)C[C@H](O)CC([O-])=O             0
Enalapril                DB00584              Inactive                      0.1
                                   CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)
Nizatidine               DB00585              Inactive
                                   CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O0
Diclofenac               DB00586              Inactive
                                   OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 0.4
Cinalukast               DB00587              Inactive                        0
                                   CCC(CC)(CC(=O)NC1=CC(\C=C\C2=NC(=CS2)C2CCC2)=CC=C1)C(O)=O
Fluticasone Propionate   DB00588              Inactive                      0.1
                                   [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)
Doxazosin                DB00590              Inactive                      0.1
                                   COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC
Fluocinolone Acetonide   DB00591              Inactive                        0
                                   [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)
Piperazine               DB00592   C1CNCCN1 Inactive                          0
Ethosuximide             DB00593              Inactive
                                   CCC1(C)CC(=O)NC1=O                         0
Amiloride                DB00594              Inactive
                                   NC(N)=NC(=O)C1=NC(Cl)=C(N)N=C1N          0.3
Oxytetracycline          DB00595              Inactive                      0.3
                                   [H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O
Halobetasol Propionate   DB00596              Inactive                      0.1
                                   [H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F
Gadoteridol              DB00597              Inactive                        0
                                   [Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1
Labetalol                DB00598              Inactive                      0.1
                                   CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
Thiopental               DB00599              Inactive
                                   CCCC(C)C1(CC)C(=O)NC(=S)NC1=O              0
Monobenzone              DB00600              Inactive
                                   OC1=CC=C(OCC2=CC=CC=C2)C=C1              0.3
Linezolid                DB00601              Inactive                        0
                                   CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
Ivermectin               DB00602    ######## Inactive                         0
Medroxyprogesterone      DB00603              Inactive                        0
                                   [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C
Cisapride                DB00604              Inactive                      0.2
                                   COC1CN(CCCOC2=CC=C(F)C=C2)CCC1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1
Sulindac                 DB00605              Inactive                      0.1
                                   CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)=O
Cyclothiazide            DB00606              Inactive                        0
                                   NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C2CC3CC2C=C3)C=C1Cl
Nafcillin                DB00607              Inactive                      0.3
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=C1C=
Chloroquine              DB00608              Inactive
                                   CCN(CC)CCCC(C)NC1=CC=NC2=C1C=CC(Cl)=C20.1
Ethionamide              DB00609              Inactive
                                   CCC1=NC=CC(=C1)C(N)=S                      0
Metaraminol              DB00610              Inactive
                                   C[C@H](N)[C@H](O)C1=CC(O)=CC=C1          0.2
Butorphanol              DB00611              Inactive                      0.1
                                   [H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
Bisoprolol               DB00612              Inactive
                                   CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 0.2
Amodiaquine              DB00613              Inactive                      0.4
                                   CCN(CC)CC1=CC(NC2=CC=NC3=C2C=CC(Cl)=C3)=CC=C1O
Furazolidone             DB00614              Inactive
                                   [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O        0
Rifabutin                DB00615              Inactive                      0.1
                                   CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C
Candoxatril              DB00616              Inactive                      0.1
                                   COCCOC[C@H](CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CC
Paramethadione           DB00617              Inactive
                                   CCC1(C)OC(=O)N(C)C1=O                      0
Demeclocycline           DB00618              Inactive                      0.1
                                   [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(=O)\C(=C(\N)O)C(=O)[C@@]3(O)C
Imatinib                 DB00619              Inactive                      0.1
                                   CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CC=CN=C3)=C
Triamcinolone            DB00620              Inactive                      0.1
                                   [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1
Oxandrolone              DB00621              Inactive                        0
                                   [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@
Nicardipine              DB00622              Inactive                        0
                                   COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1
Fluphenazine             DB00623              Inactive                        0
                                   OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Testosterone             DB00624              Inactive                        0
                                   [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(
Efavirenz                DB00625              Inactive                      0.3
                                   FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
Bacitracin               DB00626              Inactive                      0.1
                                   CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=
Niacin                   DB00627              Inactive
                                   OC(=O)C1=CC=CN=C1                        0.1
Clorazepate              DB00628              Inactive                      0.4
                                   OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Guanabenz                DB00629              Inactive
                                   NC(N)=NN=CC1=C(Cl)C=CC=C1Cl              0.3
Alendronate              DB00630              Inactive
                                   NCCCC(O)(P(O)(O)=O)P(O)(O)=O               0
Docosanol                DB00632              Inactive
                                   CCCCCCCCCCCCCCCCCCCCCCO                    0
Dexmedetomidine         DB00633              Inactive
                                  CC(C1=CN=CN1)C1=C(C)C(C)=CC=C1          0.3
Sulfacetamide           DB00634              Inactive
                                  CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1            0
Prednisone              DB00635              Inactive                     0.3
                                  [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([
Clofibrate              DB00636              Inactive
                                  CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1         0.1
Astemizole              DB00637              Inactive                       0
                                  COC1=CC=C(CCN2CCC(CC2)NC2=NC3=C(C=CC=C3)N2CC2=CC=C(F)C=C2)C=C
Inulin                  DB00638    ######## Inactive                        0
Butoconazole            DB00639              Inactive                     0.2
                                  ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
Simvastatin             DB00641              Inactive                       0
                                  [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CCC1C[C@@H](
Pemetrexed              DB00642              Inactive                     0.2
                                  NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O
Gonadorelin             DB00644              Inactive                       0
                                  CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=C
Dyclonine               DB00645              Inactive
                                  CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1       0.2
Nystatin                DB00646              Inactive                       0
                                  C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC
Propoxyphene            DB00647              Inactive                     0.2
                                  CCC(=O)OC(CC1=CC=CC=C1)(C(C)CN(C)C)C1=CC=CC=C1
Mitotane                DB00648              Inactive
                                  ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 0
Stavudine               DB00649              Inactive
                                  CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O 0.2
Leucovorin              DB00650              Inactive                       0
                                  NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)
Dyphylline              DB00651              Inactive
                                  CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O      0
Pentazocine             DB00652              Inactive                     0.1
                                  C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
Magnesium Sulfate       DB00653              Inactive
                                  [Mg++].[O-]S([O-])(=O)=O                  0
Latanoprost             DB00654              Inactive                     0.1
                                  CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@
Estrone                 DB00655              Inactive                     0.2
                                  [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)
Trazodone               DB00656              Inactive                     0.3
                                  ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
Mecamylamine            DB00657              Inactive
                                  CNC1(C)C2CCC(C2)C1(C)C                    0
Sevelamer               DB00658              Inactive
                                  NCC=C.ClCC1CO1                            0
Acamprosate             DB00659              Inactive
                                  CC(=O)NCCCS(O)(=O)=O                      0
Metaxalone              DB00660              Inactive
                                  CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1          0.2
Verapamil               DB00661              Inactive                     0.1
                                  COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
Trimethobenzamide       DB00662              Inactive                       0
                                  COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1
Flumethasone Pivalate   DB00663              Inactive                       0
                                  [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@
Sulfametopyrazine       DB00664              Inactive
                                  COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1 0
Nilutamide              DB00665              Inactive                     0.3
                                  CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
Nafarelin               DB00666              Inactive                       0
                                  CC(C)CC(NC(=O)C(CC1=CC2=C(C=CC=C2)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N
Histamine Phosphate     DB00667              Inactive
                                  OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1        0
Epinephrine             DB00668              Inactive
                                  CNC[C@H](O)C1=CC(O)=C(O)C=C1              0
Sumatriptan             DB00669              Inactive
                                  CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C10.3
Pirenzepine             DB00670              Inactive                     0.3
                                  CN1CCN(CC(=O)N2C3=NC=CC=C3NC(=O)C3=C2C=CC=C3)CC1
Cefixime                DB00671              Inactive                     0.1
                                  [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=NOCC(O)=O)C1=CSC(N)=N
Chlorpropamide          DB00672              Inactive
                                  CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1        0
Aprepitant              DB00673              Inactive                     0.1
                                  C[C@@H](O[C@@H]1OCCN(CC2=NC(=O)NN2)[C@@H]1C1=CC=C(F)C=C1)C
Galantamine             DB00674              Inactive                     0.2
                                  [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=CC=C(OC)C(O2)=C13
Tamoxifen               DB00675              Inactive                     0.1
                                  CC\C(C1=CC=CC=C1)=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1
Benzyl Benzoate         DB00676              Inactive
                                  O=C(OCC1=CC=CC=C1)C1=CC=CC=C1           0.4
Isoflurophate           DB00677              Inactive
                                  CC(C)OP(F)(=O)OC(C)C                      0
Losartan                DB00678              Inactive                       0
                                  CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
Thioridazine            DB00679              Inactive                     0.1
                                  CSC1=CC2=C(SC3=C(C=CC=C3)N2CCC2CCCCN2C)C=C1
Moricizine              DB00680              Inactive                     0.2
                                  CCOC(=O)NC1=CC2=C(SC3=C(C=CC=C3)N2C(=O)CCN2CCOCC2)C=C1
Amphotericin B          DB00681              Inactive                       0
                                  [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3
Midazolam                   DB00683               Inactive                       0.1
                                      CC1=NC=C2CN=C(C3=C(F)C=CC=C3)C3=C(C=CC(Cl)=C3)N12
Tobramycin                  DB00684               Inactive                         0
                                      NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[
Trovafloxacin               DB00685               Inactive                       0.2
                                      [H][C@@]12CN(C[C@]1([H])C2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=
Pentosan Polysulfate        DB00686               Inactive                         0
                                      O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@
Fludrocortisone             DB00687               Inactive                         0
                                      [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2
Mycophenolate mofetil       DB00688               Inactive                         0
                                      COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)OCCN1CCOCC1
Cephaloglycin               DB00689               Inactive                       0.1
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C
Flurazepam                  DB00690               Inactive                       0.1
                                      CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1
Moexipril                   DB00691               Inactive                       0.1
                                      CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(
Phentolamine                DB00692               Inactive
                                      CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1   0.4
Fluorescein                 DB00693               Inactive                       0.2
                                      OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1
Daunorubicin                DB00694               Inactive                         0
                                      COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Furosemide                  DB00695               Inactive                       0.2
                                      NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl
Ergotamine                  DB00696               Inactive                       0.1
                                      [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C
Nitrofurantoin              DB00698               Inactive
                                      [O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O    0
Nicergoline                 DB00699               Inactive                       0.1
                                      [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)[C@]1(C[C@@H](COC(=O)C1=CC(B
Eplerenone                  DB00700               Inactive                         0
                                      [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC1O[C@@]11C2[C@@H](
Amprenavir                  DB00701               Inactive                       0.1
                                      CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O
Methazolamide               DB00703               Inactive
                                      CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O              0
Naltrexone                  DB00704               Inactive                       0.2
                                      [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]
Delavirdine                 DB00705               Inactive                         0
                                      CC(C)NC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=
Tamsulosin                  DB00706               Inactive                         0
                                      CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1
Porfimer                    DB00707               Inactive                         0
                                      CC(O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5NC(=C/2)\C(C)=C/5C(C)OC(C)C
Sufentanil                  DB00708               Inactive                       0.1
                                      CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
Lamivudine                  DB00709               Inactive
                                      NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1      0.3
Ibandronate                 DB00710               Inactive
                                      CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O          0
Diethylcarbamazine          DB00711               Inactive
                                      CCN(CC)C(=O)N1CCN(C)CC1                      0
Flurbiprofen                DB00712               Inactive
                                      CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 0.4
Oxacillin                   DB00713               Inactive                       0.2
                                      [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=C
Apomorphine                 DB00714               Inactive                       0.3
                                      [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
Nedocromil                  DB00716               Inactive                       0.1
                                      CCCC1=C2OC(=CC(=O)C2=CC2=C1N(CC)C(=CC2=O)C(O)=O)C(O)=O
Norethindrone               DB00717               Inactive                         0
                                      [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=
Adefovir Dipivoxil          DB00718               Inactive                         0
                                      CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C
Azatadine                   DB00719               Inactive
                                      CN1CCC(CC1)=C1C2=NC=CC=C2CCC2=C1C=CC=C2    0.2
Clodronate                  DB00720               Inactive
                                      OP(O)(=O)C(Cl)(Cl)P(O)(O)=O                  0
Procaine                    DB00721               Inactive
                                      CCN(CC)CCOC(=O)C1=CC=C(N)C=C1              0.1
Lisinopril                  DB00722               Inactive                       0.1
                                      NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O
Methoxamine                 DB00723               Inactive
                                      COC1=CC(C(O)C(C)N)=C(OC)C=C1                 0
Homatropine Methylbromide   DB00725               Inactive                       0.2
                                      [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)C1=CC=CC=C1)[N+]2
Trimipramine                DB00726               Inactive
                                      CC(CN(C)C)CN1C2=C(CCC3=C1C=CC=C3)C=CC=C2     0
Nitroglycerin               DB00727               Inactive
                                      [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O0
Rocuronium                  DB00728               Inactive                         0
                                      [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Diphemanil Methylsulfate    DB00729               Inactive                         0
                                      COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1
Nateglinide                 DB00731               Inactive                       0.1
                                      CC(C)[C@H]1CCC[C@@H](C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
Atracurium                  DB00732               Inactive                       0.2
                                      COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCO
Pralidoxime                 DB00733               Inactive
                                      CN1C=CC=C\C1=C/[NH+]=O                     0.1
Risperidone                 DB00734               Inactive                       0.4
                                      CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
Naftifine                DB00735              Inactive
                                   CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=C1C=CC=C2    0.2
Esomeprazole             DB00736              Inactive                        0.3
                                   COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
Meclizine                DB00737              Inactive                          0
                                   CC1=CC=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1
Pentamidine              DB00738              Inactive
                                   NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C10
Hetacillin               DB00739              Inactive                        0.3
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC
Riluzole                 DB00740              Inactive
                                   NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2            0.4
Hydrocortisone           DB00741              Inactive                          0
                                   [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Mannitol                 DB00742              Inactive
                                   OCC(O)C(O)C(O)C(O)CO                         0
Gadobenate Dimeglumine   DB00743              Inactive                        0.2
                                   [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@
Zileuton                 DB00744              Inactive
                                   CC(N(O)C(N)=O)C1=CC2=C(S1)C=CC=C2          0.4
Modafinil                DB00745              Inactive
                                   NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 0
Deferoxamine             DB00746              Inactive                          0
                                   CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
Scopolamine              DB00747              Inactive
                                   CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1     0
Carbinoxamine            DB00748              Inactive
                                   CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1 0.3
Etodolac                 DB00749              Inactive
                                   CCC1=CC=CC2=C1NC1=C2CCOC1(CC)CC(O)=O 0.2
Prilocaine               DB00750              Inactive
                                   CCCNC(C)C(=O)NC1=C(C)C=CC=C1               0.2
Epinastine               DB00751              Inactive
                                   NC1=NCC2N1C1=C(CC3=C2C=CC=C3)C=CC=C10.3
Tranylcypromine          DB00752              Inactive
                                   N[C@@H]1CC1C1=CC=CC=C1                     0.3
Isoflurane               DB00753              Inactive
                                   FC(F)OC(Cl)C(F)(F)F                          0
Ethotoin                 DB00754              Inactive
                                   CCN1C(=O)NC(C1=O)C1=CC=CC=C1               0.2
Tretinoin                DB00755              Inactive
                                   CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O   0.1
Hexachlorophene          DB00756              Inactive                        0.1
                                   OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl
Dolasetron               DB00757              Inactive                        0.3
                                   [H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=C1C=CC=C2
Clopidogrel              DB00758              Inactive                        0.3
                                   COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=C(Cl)C=CC=C1
Tetracycline             DB00759              Inactive                        0.3
                                   [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@
Meropenem                DB00760              Inactive                        0.1
                                   [H][C@]12[C@@H](C)C(S[C@@]3([H])CC[C@H](N3)C(=O)N(C)C)=C(N1C(=O
Potassium Chloride       DB00761   [Cl-].[K+] Inactive                          0
Irinotecan               DB00762              Inactive                        0.1
                                   CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)
Methimazole              DB00763   CN1C=CNC1=SInactive                        0.1
Mometasone               DB00764              Inactive                        0.3
                                   [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1
Metyrosine               DB00765              Inactive
                                   C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O              0
Clavulanate              DB00766              Inactive
                                   [H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO  0
Benzquinamide            DB00767              Inactive                          0
                                   CCN(CC)C(=O)C1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1OC(C)=O
Olopatadine              DB00768              Inactive                          0
                                   CN(C)CC\C=C1\C2=C(COC3=C1C=C(CC(O)=O)C=C3)C=CC=C2
Hydrocortamate           DB00769              Inactive                          0
                                   CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
Alprostadil              DB00770              Inactive                        0.2
                                   CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Clidinium                DB00771              Inactive                        0.2
                                   C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Malathion                DB00772              Inactive
                                   CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC             0
Etoposide                DB00773              Inactive                          0
                                   [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3
Hydroflumethiazide       DB00774              Inactive
                                   NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F  0
Tirofiban                DB00775              Inactive                        0.1
                                   CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
Propiomazine             DB00777              Inactive                        0.4
                                   CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CC(C)N(C)C)C=C1
Roxithromycin            DB00778              Inactive                          0
                                   CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
Nalidixic Acid           DB00779              Inactive
                                   CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 0.2
Polymyxin B Sulfate      DB00781              Inactive                        0.1
                                   CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O
Propantheline            DB00782              Inactive                        0.3
                                   CC(C)[N+](C)(CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2)C(C)C
Estradiol                DB00783              Inactive                        0.1
                                   [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C
Mefenamic acid              DB00784              Inactive
                                      CC1=CC=CC(NC2=C(C=CC=C2)C(O)=O)=C1C 0.3
Marimastat                  DB00786              Inactive                       0
                                      CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Aciclovir                   DB00787              Inactive
                                      NC1=NC(=O)C2=C(N1)N(COCCO)C=N2          0.3
Naproxen                    DB00788              Inactive
                                      COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(O)=O     0.2
Gadopentetate dimeglumine   DB00789              Inactive                       0
                                      [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@
Perindopril                 DB00790              Inactive                       0
                                      [H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H]
Uracil mustard              DB00791              Inactive
                                      ClCCN(CCCl)C1=CNC(=O)NC1=O              0.1
Tripelennamine              DB00792              Inactive
                                      CN(C)CCN(CC1=CC=CC=C1)C1=NC=CC=C1       0.1
Haloprogin                  DB00793              Inactive
                                      ClC1=CC(Cl)=C(OCC#CI)C=C1Cl             0.1
Primidone                   DB00794              Inactive
                                      CCC1(C(=O)NCNC1=O)C1=CC=CC=C1           0.2
Sulfasalazine               DB00795              Inactive                     0.3
                                      OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1
Candesartan                 DB00796              Inactive                     0.2
                                      CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1)C(=CC=C2)
Tolazoline                  DB00797              Inactive
                                      C(C1=NCCN1)C1=CC=CC=C1                  0.3
Gentamicin                  DB00798              Inactive                       0
                                      CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
Tazarotene                  DB00799              Inactive                     0.3
                                      CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
Fenoldopam                  DB00800              Inactive
                                      OC1=CC=C(C=C1)C1CNCCC2=C1C=C(O)C(O)=C2Cl0.1
Halazepam                   DB00801              Inactive                     0.4
                                      FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
Alfentanil                  DB00802              Inactive                     0.2
                                      CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
Colistin                    DB00803              Inactive                       0
                                      [H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(
Dicyclomine                 DB00804              Inactive
                                      CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1         0
Minaprine                   DB00805              Inactive
                                      CC1=C(NCCN2CCOCC2)N=NC(=C1)C1=CC=CC=C1  0.2
Pentoxifylline              DB00806              Inactive
                                      CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C 0.1
Proparacaine                DB00807              Inactive
                                      CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC 0.1
Indapamide                  DB00808              Inactive                       0
                                      CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
Tropicamide                 DB00809              Inactive
                                      CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1  0.2
Biperiden                   DB00810              Inactive
                                      OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1   0
Ribavirin                   DB00811              Inactive                       0
                                      NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Fentanyl                    DB00813              Inactive                     0.1
                                      CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
Meloxicam                   DB00814              Inactive                       0
                                      CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
Sodium lauryl sulfate       DB00815              Inactive
                                      CCCCCCCCCCCCOS(O)(=O)=O                   0
Orciprenaline               DB00816              Inactive
                                      CC(C)NCC(O)C1=CC(O)=CC(O)=C1              0
Rosoxacin                   DB00817              Inactive                     0.4
                                      CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
Propofol                    DB00818              Inactive
                                      CC(C)C1=CC=CC(C(C)C)=C1O                0.2
Acetazolamide               DB00819              Inactive
                                      CC(=O)NC1=NN=C(S1)S(N)(=O)=O              0
Tadalafil                   DB00820              Inactive                     0.2
                                      [H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(O
Carprofen                   DB00821              Inactive                     0.2
                                      CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
Disulfiram                  DB00822              Inactive
                                      CCN(CC)C(=S)SSC(=S)N(CC)CC                0
Ethynodiol Diacetate        DB00823              Inactive                       0
                                      [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H]
Enprofylline                DB00824              Inactive
                                      CCCN1C2=C(NC=N2)C(=O)NC1=O              0.1
Menthol                     DB00825              Inactive
                                      CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O           0
Natamycin                   DB00826              Inactive                       0
                                      C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)
Cinoxacin                   DB00827              Inactive
                                      CCN1N=C(C(O)=O)C(=O)C2=C1C=C1OCOC1=C2   0.2
Fosfomycin                  DB00828              Inactive
                                      C[C@@H]1O[C@@H]1P(O)(O)=O                 0
Phenmetrazine               DB00830              Inactive
                                      CC1NCCOC1C1=CC=CC=C1                      0
Trifluoperazine             DB00831              Inactive                     0.1
                                      CN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Phensuximide                DB00832              Inactive
                                      CN1C(=O)CC(C1=O)C1=CC=CC=C1             0.3
Cefaclor                    DB00833              Inactive                     0.3
                                      [H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)C(N)C1=CC=CC=C1)C(O)=O
Mifepristone           DB00834              Inactive                     0.2
                                 [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C
Brompheniramine        DB00835              Inactive
                                 CN(C)CCC(C1=CC=C(Br)C=C1)C1=NC=CC=C1 0.1
Loperamide             DB00836              Inactive                     0.1
                                 CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC
Clocortolone           DB00838              Inactive                       0
                                 [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H]
Tolazamide             DB00839              Inactive
                                 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 0.3
Dobutamine             DB00841              Inactive
                                 CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C10.1
Oxazepam               DB00842              Inactive                     0.3
                                 OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Donepezil              DB00843              Inactive                     0.2
                                 COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2
Nalbuphine             DB00844              Inactive                     0.1
                                 [H][C@@]12CC3=C4C(OC5[C@@H](O)CC[C@]1(O)[C@@]45CCN2CC1CCC1
Clofazimine            DB00845              Inactive                     0.2
                                 CC(C)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C/1NC1=CC=
Flurandrenolide        DB00846              Inactive                       0
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C
Cysteamine             DB00847   NCCS       Inactive                       0
Levamisole             DB00848              Inactive
                                 C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1         0.1
Perphenazine           DB00850              Inactive                     0.1
                                 OCCN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Dacarbazine            DB00851              Inactive
                                 CN(C)\N=N\C1=C(N=CN1)C(N)=O             0.4
Pseudoephedrine        DB00852              Inactive
                                 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1         0.4
Temozolomide           DB00853              Inactive
                                 CN1N=NC2=C(N=CN2C1=O)C(N)=O               0
Levorphanol            DB00854              Inactive                     0.1
                                 [H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
Aminolevulinic acid    DB00855              Inactive
                                 NCC(=O)CCC(O)=O                           0
Chlorphenesin          DB00856              Inactive
                                 OCC(O)COC1=CC=C(Cl)C=C1                 0.1
Terbinafine            DB00857              Inactive
                                 CN(CC=CC#CC(C)(C)C)CC1=CC=CC2=C1C=CC=C2 0.1
Dromostanolone         DB00858              Inactive                       0
                                 [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC
Penicillamine          DB00859              Inactive
                                 CC(C)(S)[C@@H](N)C(O)=O                   0
Prednisolone           DB00860              Inactive                     0.3
                                 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Vardenafil             DB00862              Inactive                     0.1
                                 CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)
Ranitidine             DB00863              Inactive                     0.1
                                 CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
Tacrolimus             DB00864              Inactive                       0
                                 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCC
Benzphetamine          DB00865              Inactive
                                 CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1        0.1
Alprenolol             DB00866              Inactive
                                 CC(C)NCC(O)COC1=C(CC=C)C=CC=C1          0.3
Ritodrine              DB00867              Inactive                     0.1
                                 C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
Benzonatate            DB00868              Inactive                       0
                                 CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
Dorzolamide            DB00869              Inactive                     0.1
                                 CCNC1CC(C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
Terbutaline            DB00871              Inactive
                                 CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1           0
Loteprednol            DB00873              Inactive                     0.1
                                 [H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]
Guaifenesin            DB00874              Inactive
                                 COC1=C(OCC(O)CO)C=CC=C1                   0
Flupenthixol           DB00875              Inactive                     0.2
                                 OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Eprosartan             DB00876              Inactive                     0.2
                                 CCCCC1=NC=C(C=C(CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
Sirolimus              DB00877              Inactive                       0
                                 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@@H](C)\C=C(C)\[C@
Chlorhexidine          DB00878              Inactive                       0
                                 ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
Emtricitabine          DB00879              Inactive
                                 NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1  0.2
Chlorothiazide         DB00880              Inactive
                                 NS(=O)(=O)C1=CC2=C(NC=NS2(=O)=O)C=C1Cl 0.1
Quinapril              DB00881              Inactive                     0.1
                                 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(
Clomifene              DB00882              Inactive                     0.1
                                 CCN(CC)CCOC1=CC=C(C=C1)C(=C(/Cl)C1=CC=CC=C1)\C1=CC=CC=C1
Isosorbide Dinitrate   DB00883              Inactive                       0
                                 [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
Risedronate            DB00884              Inactive
                                 OC(CC1=CC=CN=C1)(P(O)(O)=O)P(O)(O)=O      0
Bumetanide             DB00887              Inactive                     0.1
                                 CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
Mechlorethamine        DB00888              Inactive
                                 CN(CCCl)CCCl                              0
Granisetron                    DB00889             Inactive                       0.3
                                         CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=C1C=CC=C2
Dienestrol                     DB00890             Inactive
                                         CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 0.4
Sulfapyridine                  DB00891             Inactive
                                         NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1        0
Oxybuprocaine                  DB00892             Inactive
                                         CCCCOC1=CC(=CC=C1N)C(=O)OCCN(CC)CC 0.1
Testolactone                   DB00894             Inactive                         0
                                         [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C
Benzylpenicilloyl Polylysine   DB00895             Inactive                         0
                                         CC1(C)SC(NC1C(O)=O)C(NC(=O)CC1=CC=CC=C1)C(=O)NCCCCCC(O)=O
Rimexolone                     DB00896             Inactive                       0.2
                                         CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O
Triazolam                      DB00897             Inactive                       0.4
                                         CC1=NN=C2CN=C(C3=C(Cl)C=CC=C3)C3=C(C=CC(Cl)=C3)N12
Ethanol                        DB00898   CCO       Inactive                         0
Remifentanil                   DB00899             Inactive                       0.2
                                         CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
Didanosine                     DB00900             Inactive
                                         OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O  0.3
Methdilazine                   DB00902             Inactive
                                         CN1CCC(CN2C3=C(SC4=C2C=CC=C4)C=CC=C3)C1  0.2
Ethacrynic acid                DB00903             Inactive
                                         CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C10.3
Bimatoprost                    DB00905             Inactive                       0.1
                                         CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@
Tiagabine                      DB00906             Inactive                       0.2
                                         CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1
Cocaine                        DB00907             Inactive                       0.2
                                         COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)C1=CC=CC=C1)N2C
Quinidine                      DB00908             Inactive                       0.2
                                         [H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=CC=NC2=C1
Zonisamide                     DB00909             Inactive
                                         NS(=O)(=O)CC1=NOC2=C1C=CC=C2             0.1
Paricalcitol                   DB00910             Inactive                       0.1
                                         [H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H
Tinidazole                     DB00911             Inactive
                                         CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O 0.1
Repaglinide                    DB00912             Inactive                         0
                                         CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=C(C=CC=C2)N2CCCCC2)=C1)C(
Anileridine                    DB00913             Inactive                         0
                                         CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1
Phenformin                     DB00914             Inactive
                                         NC(=N)NC(=N)NCCC1=CC=CC=C1               0.1
Amantadine                     DB00915             Inactive
                                         NC12CC3CC(CC(C3)C1)C2                      0
Metronidazole                  DB00916             Inactive
                                         CC1=NC=C(N1CCO)[N+]([O-])=O              0.1
Dinoprostone                   DB00917             Inactive                       0.3
                                         CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Almotriptan                    DB00918             Inactive                       0.2
                                         CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
Spectinomycin                  DB00919             Inactive                         0
                                         [H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](
Ketotifen                      DB00920             Inactive                       0.4
                                         CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2
Buprenorphine                  DB00921             Inactive                       0.1
                                         CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C
Levosimendan                   DB00922             Inactive                       0.2
                                         C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
Ceforanide                     DB00923             Inactive                         0
                                         [H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=C(C
Cyclobenzaprine                DB00924             Inactive
                                         CN(C)CCC=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2  0.2
Phenoxybenzamine               DB00925             Inactive
                                         CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 0.2
Famotidine                     DB00927             Inactive
                                         NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 0.1
Azacitidine                    DB00928             Inactive                       0.1
                                         NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Misoprostol                    DB00929             Inactive                       0.2
                                         CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Colesevelam                    DB00930             Inactive                         0
Methacycline                   DB00931             Inactive                       0.2
                                         CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)
Tipranavir                     DB00932             Inactive                       0.1
                                         CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC
Mesoridazine                   DB00933             Inactive                         0
                                         CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2
Maprotiline                    DB00934             Inactive
                                         CNCCCC12CCC(C3=C1C=CC=C3)C1=C2C=CC=C1 0
Oxymetazoline                  DB00935             Inactive
                                         CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C 0.2
Salicyclic acid                DB00936             Inactive
                                         OC(=O)C1=C(O)C=CC=C1                       0
Diethylpropion                 DB00937             Inactive
                                         CCN(CC)C(C)C(=O)C1=CC=CC=C1              0.1
Salmeterol                     DB00938             Inactive                       0.1
                                         OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
Meclofenamic acid              DB00939             Inactive
                                         CC1=CC=C(Cl)C(NC2=C(C=CC=C2)C(O)=O)=C1Cl 0.3
Methantheline               DB00940              Inactive                      0.1
                                      CC[N+](C)(CC)CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2
Hexafluronium               DB00941              Inactive                      0.1
                                      CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=
Cycrimine                   DB00942              Inactive
                                      OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1         0
Zalcitabine                 DB00943              Inactive
                                      NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1    0.2
Demecarium                  DB00944              Inactive                      0.1
                                      CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=
Acetylsalicylic acid        DB00945              Inactive
                                      CC(=O)OC1=C(C=CC=C1)C(O)=O               0.1
Phenprocoumon               DB00946              Inactive
                                      CCC(C1=CC=CC=C1)C1=C(O)OC2=C(C=CC=C2)C1=O0.3
Fulvestrant                 DB00947              Inactive                      0.1
                                      [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCC
Mezlocillin                 DB00948              Inactive                        0
                                      [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C
Felbamate                   DB00949              Inactive
                                      NC(=O)OCC(COC(N)=O)C1=CC=CC=C1             0
Fexofenadine                DB00950              Inactive                      0.2
                                      CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=C
Isoniazid                   DB00951              Inactive
                                      NNC(=O)C1=CC=NC=C1                       0.4
Naratriptan                 DB00952              Inactive                      0.2
                                      CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
Rizatriptan                 DB00953              Inactive
                                      CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 0.3
Dirithromycin               DB00954              Inactive                        0
                                      CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@
Netilmicin                  DB00955              Inactive                        0
                                      CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)
Hydrocodone                 DB00956              Inactive                      0.4
                                      [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])
Norgestimate                DB00957              Inactive                        0
                                      [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H
Carboplatin                 DB00958              Inactive
                                      N.N.O=C1O[Pt]OC(=O)C11CCC1                 0
Methylprednisolone          DB00959              Inactive                      0.3
                                      [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@
Pindolol                    DB00960              Inactive
                                      CC(C)NCC(O)COC1=CC=CC2=C1C=CN2           0.4
Mepivacaine                 DB00961              Inactive
                                      CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C             0
Bromfenac                   DB00963              Inactive
                                      NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C10.1
Apraclonidine               DB00964              Inactive
                                      NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1          0.2
Telmisartan                 DB00966              Inactive                      0.2
                                      CCCC1=NC2=C(C=C(C=C2C)C2=NC3=C(C=CC=C3)N2C)N1CC1=CC=C(C=C1)C1
Desloratadine               DB00967              Inactive                      0.2
                                      ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=NC=CC=C1CC2
Methyldopa                  DB00968              Inactive
                                      C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O       0.1
Dactinomycin                DB00970              Inactive                      0.1
                                      CC(C)C1NC(=O)C(NC(=O)C2=CC=C(C)C3=C2N=C2C(O3)=C(C)C(=O)C(N)=C2C(
Selenium Sulfide            DB00971   S=[Se]     Inactive                        0
Ezetimibe                   DB00973              Inactive                      0.4
                                      O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)
Edetic Acid                 DB00974              Inactive
                                      OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O       0
Dipyridamole                DB00975              Inactive                      0.4
                                      OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
Telithromycin               DB00976              Inactive                      0.1
                                      CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C
Ethinyl Estradiol           DB00977              Inactive                      0.1
                                      [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Lomefloxacin                DB00978              Inactive                      0.3
                                      CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(N1CCNC(C)C1)C(F)=C2
Cyclopentolate              DB00979              Inactive
                                      CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 0.1
Physostigmine               DB00981              Inactive                      0.3
                                      [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
Isotretinoin                DB00982              Inactive
                                      CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O 0.1
Formoterol                  DB00983              Inactive                      0.2
                                      COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
Nandrolone phenpropionate   DB00984              Inactive                        0
                                      [H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@
Dimenhydrinate              DB00985              Inactive                        0
                                      CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=C
Glycopyrrolate              DB00986              Inactive                      0.1
                                      C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
Cytarabine                  DB00987              Inactive                      0.3
                                      NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Dopamine                    DB00988              Inactive
                                      NCCC1=CC(O)=C(O)C=C1                       0
Rivastigmine                DB00989              Inactive
                                      CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C 0.4
Exemestane                  DB00990              Inactive                      0.1
                                      [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(
Oxaprozin                   DB00991              Inactive                      0.2
                                      OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
Methyl aminolevulinate            DB00992              Inactive
                                            COC(=O)CCC(=O)CN                           0
Neomycin                          DB00994              Inactive                        0
                                            NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Auranofin                         DB00995              Inactive                        0
                                            CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O
Gabapentin                        DB00996              Inactive
                                            NCC1(CC(O)=O)CCCCC1                        0
Doxorubicin                       DB00997              Inactive                        0
                                            COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H
Hydrochlorothiazide               DB00999              Inactive
                                            NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl 0
Cyclacillin                       DB01000              Inactive                        0
                                            [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O
Salbutamol                        DB01001              Inactive
                                            CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1         0.1
Levobupivacaine                   DB01002              Inactive
                                            CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C 0
Cromoglicate                      DB01003              Inactive                        0
                                            OC(COC1=CC2=C(OC(=CC2=O)C(O)=O)C=C1)COC1=CC=CC2=C1C(=O)C=C(O2
Ganciclovir                       DB01004              Inactive
                                            NC1=NC(=O)C2=C(N1)N(COC(CO)CO)C=N2 0.3
Hydroxyurea                       DB01005   NC(=O)NO Inactive                          0
Tioconazole                       DB01007              Inactive                      0.3
                                            ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1
Busulfan                          DB01008              Inactive
                                            CS(=O)(=O)OCCCCOS(C)(=O)=O                 0
Ketoprofen                        DB01009              Inactive
                                            CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1  0.4
Edrophonium                       DB01010              Inactive
                                            CC[N+](C)(C)C1=CC(O)=CC=C1               0.1
Cinacalcet                        DB01012              Inactive                      0.1
                                            C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=C1C=CC=C2
Clobetasol                        DB01013              Inactive                        0
                                            [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@
Balsalazide                       DB01014              Inactive                      0.4
                                            OC(=O)CCNC(=O)C1=CC=C(N\N=C2\C=CC(=O)C(=C\2)C(O)=O)C=C1
Sulfamethoxazole                  DB01015              Inactive
                                            CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1       0
Glibenclamide                     DB01016              Inactive                      0.1
                                            COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC
Minocycline                       DB01017              Inactive                      0.1
                                            [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(O)=C1C(=O)[C@]1(O)C(=O)\C(C(=O
Guanfacine                        DB01018              Inactive
                                            NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl           0.2
Bethanechol                       DB01019              Inactive
                                            CC(C[N+](C)(C)C)OC(N)=O                    0
Isosorbide Mononitrate            DB01020              Inactive                        0
                                            [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
Trichlormethiazide                DB01021              Inactive                        0
                                            NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C(Cl)Cl)C=C1Cl
Phytonadione                      DB01022              Inactive                        0
                                            CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC
Felodipine                        DB01023              Inactive                      0.3
                                            CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
Mycophenolic acid                 DB01024              Inactive                      0.2
                                            COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O
Amlexanox                         DB01025              Inactive                      0.1
                                            CC(C)C1=CC2=C(OC3=C(C=C(C(O)=O)C(N)=N3)C2=O)C=C1
Ketoconazole                      DB01026              Inactive                        0
                                            CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=C(
Methoxyflurane                    DB01028              Inactive
                                            COC(F)(F)C(Cl)Cl                           0
Irbesartan                        DB01029              Inactive                      0.3
                                            CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1
Topotecan                         DB01030              Inactive                      0.2
                                            CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13
Ethinamate                        DB01031              Inactive
                                            NC(=O)OC1(CCCCC1)C#C                     0.1
Probenecid                        DB01032              Inactive
                                            CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O 0.1
Mercaptopurine                    DB01033              Inactive
                                            S=C1N=CNC2=C1NC=N2                       0.4
Cerulenin                         DB01034              Inactive
                                            CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O 0.3
Procainamide                      DB01035              Inactive
                                            CCN(CC)CCNC(=O)C1=CC=C(N)C=C1              0
Tolterodine                       DB01036              Inactive                      0.1
                                            CC(C)N(CC[C@@H](C1=CC=CC=C1)C1=CC(C)=CC=C1O)C(C)C
Selegiline                        DB01037              Inactive
                                            C[C@H](CC1=CC=CC=C1)N(C)CC#C               0
Carphenazine                      DB01038              Inactive                        0
                                            CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Fenofibrate                       DB01039              Inactive                      0.3
                                            CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1
Hydroxystilbamidine Isethionate   DB01040              Inactive                      0.3
                                            OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC(=O)C(\C=C1)=C/C=C1C=CC(C
Melphalan                         DB01042              Inactive
                                            NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O        0
Memantine                         DB01043              Inactive
                                            CC12CC3CC(C)(C1)CC(N)(C3)C2                0
Gatifloxacin                      DB01044              Inactive                      0.1
                                            COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1
Rifampin             DB01045              Inactive                     0.1
                               CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=
Lubiprostone         DB01046              Inactive                       0
                               [H][C@@]12CC(=O)[C@@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2
Fluocinonide         DB01047              Inactive                       0
                               [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)
Abacavir             DB01048              Inactive                     0.2
                               NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
Ergoloid mesylate    DB01049              Inactive                     0.1
                               CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=C5C4=CC=C6)N(C)C3)(OC
Ibuprofen            DB01050              Inactive
                               CC(C)CC1=CC=C(C=C1)C(C)C(O)=O           0.2
Novobiocin           DB01051              Inactive                     0.1
                               CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O
Penicillin G         DB01053              Inactive                     0.2
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
Nitrendipine         DB01054              Inactive                     0.4
                               CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
Mimosine             DB01055              Inactive
                               N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O       0.1
Tocainide            DB01056              Inactive
                               CC(N)C(=O)NC1=C(C)C=CC=C1C              0.1
Echothiophate        DB01057              Inactive
                               CCOP(=O)(OCC)SCC[N+](C)(C)C               0
Praziquantel         DB01058              Inactive                     0.2
                               O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1
Norfloxacin          DB01059              Inactive                     0.3
                               CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2
Amoxicillin          DB01060              Inactive                     0.2
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C
Azlocillin           DB01061              Inactive                     0.1
                               [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCNC1=O)C
Oxybutynin           DB01062              Inactive                     0.1
                               CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Acetophenazine       DB01063              Inactive                       0
                               CC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1
Isoproterenol        DB01064              Inactive
                               CC(C)NCC(O)C1=CC(O)=C(O)C=C1              0
Melatonin            DB01065              Inactive
                               COC1=CC2=C(NC=C2CCNC(C)=O)C=C1          0.3
Cefditoren           DB01066              Inactive                       0
                               [H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C
Glipizide            DB01067              Inactive                     0.1
                               CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
Clonazepam           DB01068              Inactive                     0.3
                               [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=C(Cl)C=CC=C2)C=C1
Promethazine         DB01069              Inactive
                               CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C0.3
Dihydrotachysterol   DB01070              Inactive                     0.1
                               CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC\C2=C/C=C1/CC(O)CCC1C
Mequitazine          DB01071              Inactive                     0.1
                               C(C1CN2CCC1CC2)N1C2=C(SC3=C1C=CC=C3)C=CC=C2
Atazanavir           DB01072              Inactive                     0.1
                               COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=
Fludarabine          DB01073              Inactive                       0
                               NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@
Perhexiline          DB01074              Inactive
                               C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1            0
Diphenhydramine      DB01075              Inactive
                               CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1         0
Atorvastatin         DB01076              Inactive                     0.1
                               CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)
Etidronic acid       DB01077              Inactive
                               CC(O)(P(O)(O)=O)P(O)(O)=O                 0
Deslanoside          DB01078              Inactive                       0
                               C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]
Vigabatrin           DB01080              Inactive
                               NC(CCC(O)=O)C=C                           0
Diphenoxylate        DB01081              Inactive                     0.1
                               CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C
Streptomycin         DB01082              Inactive                       0
                               CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@
Orlistat             DB01083              Inactive                       0
                               CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](C
Emedastine           DB01084              Inactive
                               CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1 0.2
Pilocarpine          DB01085              Inactive
                               CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 0.1
Benzocaine           DB01086              Inactive
                               CCOC(=O)C1=CC=C(N)C=C1                  0.2
Iloprost             DB01088              Inactive                       0
                               CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=
Deserpidine          DB01089              Inactive                       0
                               [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H
Pentolinium          DB01090              Inactive
                               C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1           0
Butenafine           DB01091              Inactive                     0.1
                               CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=C1C=CC=C2
Ouabain              DB01092              Inactive                       0
                               [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H
Dimethyl sulfoxide   DB01093   CS(C)=O Inactive                          0
Hesperetin           DB01094              Inactive                     0.3
                               COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O
Fluvastatin                     DB01095              Inactive                         0
                                          CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=CC=C2)C1=CC=C(
Leflunomide                     DB01097              Inactive
                                          CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F 0.4
Rosuvastatin                    DB01098              Inactive                       0.2
                                          CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@H](O)C[C@@H](O)CC(O)=
Flucytosine                     DB01099              Inactive
                                          NC1=C(F)C=NC(=O)N1                        0.1
Pimozide                        DB01100              Inactive                       0.2
                                          FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(F)C=
Capecitabine                    DB01101              Inactive                       0.2
                                          CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]
Arbutamine                      DB01102              Inactive                       0.1
                                          O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
Quinacrine                      DB01103              Inactive                       0.1
                                          CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
Sertraline                      DB01104              Inactive                         0
                                          CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2
Sibutramine                     DB01105              Inactive
                                          CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1       0
Levocabastine                   DB01106              Inactive                       0.4
                                          C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(CC1)(C#N)C1=CC=C(
Methyprylon                     DB01107              Inactive
                                          CCC1(CC)C(=O)NCC(C)C1=O                     0
Trilostane                      DB01108              Inactive                       0.2
                                          [H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@
Heparin                         DB01109              Inactive                         0
                                          CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Miconazole                      DB01110              Inactive                       0.1
                                          ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Colistimethate                  DB01111              Inactive                         0
                                          CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O
Cefuroxime                      DB01112              Inactive                         0
                                          [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC)\C1=CC=CO1
Chlorpheniramine                DB01114              Inactive
                                          CN(C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1 0.1
Nifedipine                      DB01115              Inactive                       0.2
                                          COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC
Trimethaphan                    DB01116              Inactive                       0.2
                                          O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
Atovaquone                      DB01117              Inactive                       0.1
                                          OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=C(C=CC=C2)C1=
Amiodarone                      DB01118              Inactive                       0.1
                                          CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2
Diazoxide                       DB01119              Inactive
                                          CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2           0
Gliclazide                      DB01120              Inactive
                                          CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C10.3
Phenacemide                     DB01121              Inactive
                                          NC(=O)NC(=O)CC1=CC=CC=C1                  0.2
Ambenonium                      DB01122              Inactive                       0.3
                                          CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C
Proflavine                      DB01123              Inactive
                                          NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1         0.4
Tolbutamide                     DB01124              Inactive
                                          CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1        0.2
Dutasteride                     DB01126              Inactive                       0.2
                                          [H][C@@]12CC[C@H](C(=O)NC3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F)[C@@]1(C)C
Econazole                       DB01127              Inactive                       0.1
                                          ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Bicalutamide                    DB01128              Inactive                         0
                                          CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
Rabeprazole                     DB01129              Inactive                       0.1
                                          COCCCOC1=C(C)C(CS(=O)C2=NC3=C(N2)C=CC=C3)=NC=C1
Prednicarbate                   DB01130              Inactive                         0
                                          CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)C
Proguanil                       DB01131              Inactive
                                          CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1       0.2
Pioglitazone                    DB01132              Inactive                       0.1
                                          CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
Tiludronate                     DB01133              Inactive
                                          OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O 0.1
Desoxycorticosterone Pivalate   DB01134              Inactive                         0
                                          CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Doxacurium chloride             DB01135              Inactive                       0.1
                                          COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2
Carvedilol                      DB01136              Inactive                         0
                                          COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=C(N3)C=CC=C2)C=CC=C1
Levofloxacin                    DB01137              Inactive                         0
                                          C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Sulfinpyrazone                  DB01138              Inactive                         0
                                          O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
Cephapirin                      DB01139              Inactive                         0
                                          [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=
Cefadroxil                      DB01140              Inactive                       0.3
                                          CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O
Micafungin                      DB01141              Inactive                       0.1
                                          CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@
Doxepin                         DB01142              Inactive
                                          CN(C)CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2  0.2
Amifostine                      DB01143              Inactive
                                          NCCCNCCSP(O)(O)=O                           0
Dichlorphenamide                DB01144              Inactive
                                          NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O 0.1
Sulfoxone                DB01145                 Inactive                 0.2
                                   OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1
Diphenylpyraline         DB01146                 Inactive
                                   CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 0
Cloxacillin              DB01147                 Inactive                 0.1
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)
Flavoxate                DB01148                 Inactive                 0.3
                                   CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1
Nefazodone               DB01149                 Inactive                 0.3
                                   CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
Cefprozil                DB01150                 Inactive                 0.3
                                   [H][C@]12SCC(\C=C\C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C
Desipramine              DB01151                 Inactive
                                   CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2 0.2
Candicidin               DB01152                 Inactive                   0
                                   CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC
Sertaconazole            DB01153                 Inactive                 0.1
                                   ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl
Thiamylal                DB01154                 Inactive
                                   CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O        0.1
Gemifloxacin             DB01155                 Inactive                 0.1
                                   CO\N=C1\CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
Bupropion                DB01156                 Inactive
                                   CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1      0.1
Trimetrexate             DB01157                 Inactive                 0.1
                                   COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
Bretylium                DB01158                 Inactive
                                   CC[N+](C)(C)CC1=C(Br)C=CC=C1           0.1
Halothane                DB01159                 Inactive
                                   FC(F)(F)C(Cl)Br                          0
Dinoprost Tromethamine   DB01160                 Inactive                 0.1
                                   NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1
Chloroprocaine           DB01161                 Inactive
                                   CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1      0.2
Terazosin                DB01162                 Inactive                 0.1
                                   COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1CCCO1
Amdinocillin             DB01163                 Inactive                   0
                                   [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2\N=C\N1CCCCCC1)C(O)=O
Calcium Chloride         DB01164                 Inactive
                                   [Cl-].[Cl-].[Ca++]                       0
Ofloxacin                DB01165                 Inactive                   0
                                   CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Cilostazol               DB01166                 Inactive                   0
                                   O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
Itraconazole             DB01167                 Inactive                 0.1
                                   CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C
Procarbazine             DB01168                 Inactive
                                   CNNCC1=CC=C(C=C1)C(=O)NC(C)C           0.4
Arsenic trioxide         DB01169                 Inactive
                                   O1[As]2O[As]1O2                          0
Guanethidine             DB01170                 Inactive
                                   NC(N)=NCCN1CCCCCCC1                      0
Moclobemide              DB01171                 Inactive
                                   ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1        0.2
Kanamycin                DB01172                 Inactive                   0
                                   NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[
Orphenadrine             DB01173                 Inactive
                                   CN(C)CCOC(C1=CC=CC=C1)C1=C(C)C=CC=C1     0
Escitalopram             DB01175                 Inactive                 0.2
                                   CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
Cyclizine                DB01176                 Inactive
                                   CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0
Idarubicin               DB01177                 Inactive                   0
                                   C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(
Chlormezanone            DB01178                 Inactive
                                   CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O 0.1
Podofilox                DB01179                 Inactive                   0
                                   [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=C(C=C
Rescinnamine             DB01180                 Inactive                 0.1
                                   [H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@
Ifosfamide               DB01181                 Inactive
                                   ClCCNP1(=O)OCCCN1CCCl                    0
Propafenone              DB01182                 Inactive                 0.3
                                   CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1
Naloxone                 DB01183                 Inactive                 0.2
                                   [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O
Fluoxymesterone          DB01185                 Inactive                   0
                                   [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CC
Iophendylate             DB01187                 Inactive
                                   CCOC(=O)CCCCCCCCC(C)C1=C(I)C=CC=C1       0
Desflurane               DB01189                 Inactive
                                   FC(F)OC(F)C(F)(F)F                       0
Clindamycin              DB01190                 Inactive                   0
                                   CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O
Dexfenfluramine          DB01191                 Inactive
                                   CCNC(C)CC1=CC(=CC=C1)C(F)(F)F            0
Oxymorphone              DB01192                 Inactive                 0.2
                                   [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC
Acebutolol               DB01193                 Inactive                   0
                                   CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
Brinzolamide             DB01194                 Inactive                 0.1
                                   CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
Flecainide               DB01195                 Inactive                 0.1
                                   FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
Estramustine           DB01196              Inactive                     0.1
                                 CC12CCC3C(CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)C1CCC2O
Captopril              DB01197              Inactive
                                 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O          0
Zopiclone              DB01198              Inactive                     0.1
                                 CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
Tubocurarine           DB01199              Inactive                     0.2
                                 [H][C@]12CC3=CC=C(OC4=C(O)C(OC)=CC5=C4[C@@]([H])(CC4=CC(OC6=CC
Bromocriptine          DB01200              Inactive                     0.1
                                 [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)
Rifapentine            DB01201              Inactive                     0.1
                                 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\
Levetiracetam          DB01202              Inactive
                                 CC[C@@H](N1CCCC1=O)C(N)=O                 0
Nadolol                DB01203              Inactive                       0
                                 CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
Mitoxantrone           DB01204              Inactive                     0.1
                                 OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C2=O)C(O)=CC=C1O
Lomustine              DB01206              Inactive
                                 ClCCN(N=O)C(=O)NC1CCCCC1                  0
Ridogrel               DB01207              Inactive                     0.4
                                 OC(=O)CCCCO\N=C(\C1=CC=CN=C1)C1=CC(=CC=C1)C(F)(F)F
Sparfloxacin           DB01208              Inactive                     0.1
                                 C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(=O)C(=CN2C2CC2)C(O)=O)C(N
Dezocine               DB01209              Inactive                     0.1
                                 [H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(CCCCC1)C2N
Clarithromycin         DB01211              Inactive                       0
                                 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@
Ceftriaxone            DB01212              Inactive                       0
                                 [H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O
Fomepizole             DB01213   CC1=CNN=C1 Inactive                     0.1
Metipranolol           DB01214              Inactive                     0.2
                                 CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
Estazolam              DB01215              Inactive                     0.4
                                 ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
Finasteride            DB01216              Inactive                       0
                                 [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2(
Anastrozole            DB01217              Inactive                     0.3
                                 CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
Halofantrine           DB01218              Inactive                       0
                                 CCCCN(CCCC)CCC(O)C1=CC2=C(C=C(Cl)C=C2Cl)C2=C1C=CC(=C2)C(F)(F)F
Dantrolene             DB01219              Inactive                     0.3
                                 [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
Rifaximin              DB01220              Inactive                     0.1
                                 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\
Ketamine               DB01221              Inactive
                                 CNC1(CCCCC1=O)C1=C(Cl)C=CC=C1           0.2
Budesonide             DB01222              Inactive                       0
                                 [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Aminophylline          DB01223              Inactive                       0
                                 NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
Quetiapine             DB01224              Inactive                     0.3
                                 OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2
Enoxaparin             DB01225              Inactive                       0
                                 CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O
Mivacurium             DB01226              Inactive                     0.2
                                 COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C(OC)=C1)[N+](C)(CCCO
Levomethadyl Acetate   DB01227              Inactive                     0.1
                                 CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Encainide              DB01228              Inactive                     0.4
                                 COC1=CC=C(C=C1)C(=O)NC1=C(C=CC=C1)C(C)CN1CCCCC1
Paclitaxel             DB01229              Inactive                       0
                                 [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)
Diphenidol             DB01231              Inactive
                                 OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1   0
Saquinavir             DB01232              Inactive                     0.1
                                 CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=
Metoclopramide         DB01233              Inactive
                                 CCN(CC)CCNC(=O)C1=C(OC)C=C(N)C(Cl)=C1 0.2
Dexamethasone          DB01234              Inactive                     0.1
                                 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(
Levodopa               DB01235              Inactive
                                 N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O         0
Sevoflurane            DB01236              Inactive
                                 FCOC(C(F)(F)F)C(F)(F)F                    0
Bromodiphenhydramine   DB01237              Inactive
                                 CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 0.1
Aripiprazole           DB01238              Inactive                     0.1
                                 ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
Chlorprothixene        DB01239              Inactive                     0.2
                                 CN(C)CCC=C1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2
Epoprostenol           DB01240              Inactive                     0.3
                                 [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2
Gemfibrozil            DB01241              Inactive
                                 CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1      0.1
Clomipramine           DB01242              Inactive                     0.1
                                 CN(C)CCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C=CC=C2
Chloroxine             DB01243              Inactive
                                 OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2            0.3
Bepridil               DB01244              Inactive                     0.2
                                 CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
Decamethonium          DB01245              Inactive
                                 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C          0
Trimeprazine            DB01246              Inactive
                                  CC(CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2   0.2
Docetaxel               DB01248              Inactive                         0
                                  [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](
Iodixanol               DB01249              Inactive                         0
                                  CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO
Gliquidone              DB01251              Inactive                         0
                                  COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1C
Mitiglinide             DB01252              Inactive
                                  OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1    0
Dasatinib               DB01254              Inactive                       0.2
                                  CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC
Lisdexamfetamine        DB01255              Inactive
                                  C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN 0.3
Retapamulin             DB01256              Inactive                       0.1
                                  C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)
Aliskiren               DB01258              Inactive                         0
                                  COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C
Lapatinib               DB01259              Inactive                         0
                                  CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC
Desonide                DB01260              Inactive                         0
                                  [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Sitagliptin             DB01261              Inactive                       0.3
                                  N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
Decitabine              DB01262              Inactive                       0.1
                                  NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
Posaconazole            DB01263              Inactive                       0.2
                                  CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=
Darunavir               DB01264              Inactive                       0.1
                                  [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC1=CC=CC=C1)[
Telbivudine             DB01265              Inactive                       0.3
                                  CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
Sunitinib               DB01268              Inactive                         0
                                  CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
Arformoterol            DB01274              Inactive                       0.2
                                  COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
Hydralazine             DB01275              Inactive
                                  NNC1=C2C=CC=CC2=CN=N1                     0.2
Nelarabine              DB01280              Inactive                       0.4
                                  COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Carbetocin              DB01282              Inactive                       0.1
                                  [H][C@]1(NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)CCCSC[C@H](NC(=O)
Lumiracoxib             DB01283              Inactive
                                  CC1=CC(CC(O)=O)=C(NC2=C(Cl)C=CC=C2F)C=C1  0.2
Dihydroergotoxine       DB01287              Inactive                       0.2
                                  CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@
Fenoterol               DB01288              Inactive
                                  CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1  0
Glisoxepide             DB01289              Inactive                       0.1
                                  CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
Pirbuterol              DB01291              Inactive
                                  CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1          0.4
Bismuth Subsalicylate   DB01294              Inactive
                                  O[Bi]1OC(=O)C2=C(O1)C=CC=C2               0.3
Bevantolol              DB01295              Inactive
                                  COC1=C(OC)C=C(CCNCC(O)COC2=CC(C)=CC=C2)C=C1 0
Glucosamine             DB01296              Inactive
                                  N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O      0
Practolol               DB01297              Inactive
                                  CC(C)NC[C@H](O)COC1=CC=C(NC(C)=O)C=C1 0.2
Sulfacytine             DB01298              Inactive
                                  CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O    0
Sulfadoxine             DB01299              Inactive
                                  COC1=C(OC)C(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=N1 0
Rolitetracycline        DB01301              Inactive                       0.2
                                  [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@
Oxtriphylline           DB01303              Inactive                         0
                                  C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
Fosamprenavir           DB01319              Inactive                         0
                                  CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CC
Fosphenytoin            DB01320              Inactive                       0.1
                                  OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
Josamycin               DB01321              Inactive                         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@
Polythiazide            DB01324              Inactive                       0.2
                                  CN1C(CSCC(F)(F)F)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O
Quinethazone            DB01325              Inactive
                                  CCC1NC(=O)C2=C(N1)C=C(Cl)C(=C2)S(N)(=O)=O 0
Cefamandole             DB01326              Inactive                         0
                                  [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC
Cefazolin               DB01327              Inactive                         0
                                  CC1=NN=C(SCC2=C(N3C(SC2)[C@H](NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1
Cefonicid               DB01328              Inactive                         0
                                  [H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)C(O)
Cefoperazone            DB01329              Inactive                         0
                                  [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN
Cefotetan               DB01330              Inactive                         0
                                  CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)C2SCC(CSC3=NN=NN3C)=C(N2
Cefoxitin               DB01331              Inactive                         0
                                  [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=
Ceftizoxime             DB01332              Inactive                       0.1
                                  [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
Cefradine               DB01333              Inactive                         0
                                  [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O
Doxacurium              DB01334               Inactive                     0.1
                                  COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2
Metocurine              DB01336               Inactive                     0.3
                                  [H][C@]12CC3=CC=C(OC4=C(OC)C(OC)=CC5=C4[C@@]([H])(CC4=CC(OC6=C
Pancuronium             DB01337               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Pipecuronium            DB01338               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Vecuronium              DB01339               Inactive                       0
                                  [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2
Cilazapril              DB01340               Inactive                     0.1
                                  CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O
Forasartan              DB01342               Inactive                       0
                                  CCCCC1=NN(CC2=CC=C(N=C2)C2=C(C=CC=C2)C2=NNN=N2)C(CCCC)=N1
Polystyrene sulfonate   DB01344               Inactive
                                  [Ca++].[O-]S(=O)(=O)C1=C(C=C)C=CC=C1       0
Saprisartan             DB01347               Inactive                       0
                                  CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=C(NS(=O)(=O)C(F)(F)F)C=C
Spirapril               DB01348               Inactive                       0
                                  CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=
Tasosartan              DB01349               Inactive                     0.4
                                  CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=C(C=CC=C3)C3=NNN=N3)C2=
Amobarbital             DB01351               Inactive
                                  CCC1(CCC(C)C)C(=O)NC(=O)NC1=O              0
Aprobarbital            DB01352               Inactive
                                  CC(C)C1(CC=C)C(=O)NC(=O)NC1=O            0.2
Butethal                DB01353               Inactive
                                  CCCCC1(CC)C(=O)NC(=O)NC1=O                 0
Heptabarbital           DB01354               Inactive
                                  CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1           0
Hexobarbital            DB01355               Inactive
                                  CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1          0
Lithium                 DB01356   [Li+]       Inactive                       0
Mestranol               DB01357               Inactive                     0.1
                                  [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Penbutolol              DB01359               Inactive
                                  CC(C)(C)NC[C@H](O)COC1=C(C=CC=C1)C1CCCC1 0.1
Troleandomycin          DB01361               Inactive                       0
                                  CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@
Iohexol                 DB01362               Inactive                       0
                                  CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
Ephedrine               DB01364               Inactive
                                  CN[C@@H](C)[C@H](O)C1=CC=CC=C1           0.4
Mephentermine           DB01365               Inactive
                                  CNC(C)(C)CC1=CC=CC=C1                    0.2
Procaterol              DB01366               Inactive                     0.3
                                  CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2
Rasagiline              DB01367               Inactive
                                  C#CCN[C@@H]1CCC2=C1C=CC=C2                 0
Quinupristin            DB01369               Inactive                       0
                                  CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@
Aluminium               DB01370   [Al]        Inactive                       0
Dihydroxyaluminium      DB01375               Inactive
                                  O.O.NCC(=O)O[Al]                           0
Magnesium oxide         DB01377   O=[Mg]      Inactive                       0
Cortisone acetate       DB01380               Inactive                       0
                                  [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@
Glycodiazine            DB01382               Inactive
                                  COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1    0
Paramethasone           DB01384               Inactive                     0.2
                                  [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(
Sodium bicarbonate      DB01390               Inactive
                                  [Na+].OC([O-])=O                           0
Yohimbine               DB01392               Inactive                     0.2
                                  [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=
Bezafibrate             DB01393               Inactive                     0.3
                                  CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
Colchicine              DB01394               Inactive                       0
                                  COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O
Drospirenone            DB01395               Inactive                       0
                                  [H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@
Digitoxin               DB01396               Inactive                       0
                                  [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O
Magnesium salicylate    DB01397               Inactive                       0
                                  [Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
Salicylate-sodium       DB01398               Inactive
                                  [Na+].OC1=CC=CC=C1C([O-])=O                0
Salsalate               DB01399               Inactive
                                  OC(=O)C1=C(OC(=O)C2=C(O)C=CC=C2)C=CC=C1  0.2
Neostigmine             DB01400               Inactive
                                  CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C      0.2
Trisalicylate-choline   DB01401               Inactive                       0
                                  [Mg++].C[N+](C)(C)CCO.OC(=O)C1=CC=CC=C1O.OC1=CC=CC=C1C([O-])=O
Methotrimeprazine       DB01403               Inactive                     0.1
                                  COC1=CC=C2SC3=C(C=CC=C3)N(C[C@H](C)CN(C)C)C2=C1
Danazol                 DB01406               Inactive                     0.2
                                  [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC
Clenbuterol             DB01407               Inactive
                                  CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1     0.2
Bambuterol              DB01408               Inactive                     0.2
                                  CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
Tiotropium                  DB01409              Inactive                       0.1
                                      C[N+]1(C)[C@H]2CC(C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(C1=CC=C
Ciclesonide                 DB01410              Inactive                         0
                                      [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H
Pranlukast                  DB01411              Inactive                         0
                                      O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=
Theobromine                 DB01412              Inactive
                                      CN1C=NC2=C1C(=O)NC(=O)N2C                   0
Cefepime                    DB01413              Inactive                         0
                                      [H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CS
Cefacetrile                 DB01414              Inactive                       0.1
                                      [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O
Ceftibuten                  DB01415              Inactive                       0.1
                                      [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O
Cefpodoxime                 DB01416              Inactive                       0.1
                                      [H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(
Acenocoumarol               DB01418              Inactive                       0.3
                                      CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)OC2=C(C=CC=C2)C1=O
Antrafenine                 DB01419              Inactive                       0.1
                                      FC(F)(F)C1=CC=CC(=C1)N1CCN(CCOC(=O)C2=C(NC3=CC=NC4=C3C=CC(=C4)C
Testosterone Propionate     DB01420              Inactive                         0
                                      [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC
Paromomycin                 DB01421              Inactive                         0
                                      NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@
Nitroxoline                 DB01422              Inactive
                                      OC1=CC=C(C2=C1N=CC=C2)[N+]([O-])=O        0.1
Stepronin                   DB01423              Inactive
                                      CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O          0.4
Aminophenazone              DB01424              Inactive
                                      CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1        0.4
Alizapride                  DB01425              Inactive
                                      COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C     0.4
Ajmaline                    DB01426              Inactive                         0
                                      CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H
Amrinone                    DB01427              Inactive
                                      NC1=CC(=CNC1=O)C1=CC=NC=C1                0.4
Aprindine                   DB01429              Inactive
                                      CCN(CC)CCCN(C1CC2=C(C1)C=CC=C2)C1=CC=CC=C1  0
Almitrine                   DB01430              Inactive                         0
                                      FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)
Allylestrenol               DB01431              Inactive                         0
                                      [H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC
Methadyl Acetate            DB01433              Inactive                       0.1
                                      CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Antipyrine                  DB01435              Inactive
                                      CN1N(C(=O)C=C1C)C1=CC=CC=C1               0.2
Alfacalcidol                DB01436              Inactive                       0.1
                                      [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O
Glutethimide                DB01437              Inactive
                                      CCC1(CCC(=O)NC1=O)C1=CC=CC=C1             0.1
Gamma Hydroxybutyric Acid   DB01440              Inactive
                                      OCCCC([O-])=O                               0
Fencamfamine                DB01463              Inactive
                                      CCNC1C2CCC(C2)C1C1=CC=CC=C1               0.1
Flunitrazepam               DB01544              Inactive                       0.4
                                      CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1
Bromazepam                  DB01558              Inactive
                                      BrC1=CC2=C(NC(=O)CN=C2C2=NC=CC=C2)C=C1    0.4
Clotiazepam                 DB01559              Inactive                       0.3
                                      CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=C(Cl)C=CC=C1
Dextroamphetamine           DB01576              Inactive
                                      C[C@H](N)CC1=CC=CC=C1                     0.3
Methamphetamine             DB01577              Inactive
                                      CN[C@@H](C)CC1=CC=CC=C1                   0.2
Metrizamide                 DB01578              Inactive                       0.1
                                      CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@
Phendimetrazine             DB01579              Inactive
                                      CC1C(OCCN1C)C1=CC=CC=C1                     0
Oxprenolol                  DB01580              Inactive
                                      CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1           0.2
Sulfamerazine               DB01581              Inactive
                                      CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 0
Sulfamethazine              DB01582              Inactive
                                      CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1   0
Liotrix                     DB01583              Inactive                         0
                                      [Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O
Ursodeoxycholic acid        DB01586              Inactive                         0
                                      [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)C
Ketazolam                   DB01587              Inactive                       0.1
                                      CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
Quazepam                    DB01589              Inactive                       0.1
                                      FC1=C(C=CC=C1)C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
Everolimus                  DB01590              Inactive                         0
                                      CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@
Solifenacin                 DB01591              Inactive                       0.2
                                      OC(=O)CCC(O)=O.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=C(C=CC=C2)[C@@H
Iron                        DB01592   [Fe]       Inactive                         0
Zinc                        DB01593   [Zn]       Inactive                         0
Cinolazepam                 DB01594              Inactive                       0.2
                                      OC1N=C(C2=C(F)C=CC=C2)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O
Nitrazepam                  DB01595              Inactive                       0.2
                                      [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1
Cilastatin                DB01597              Inactive                        0.1
                                    CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O
Imipenem                  DB01598              Inactive                        0.1
                                    [H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
Probucol                  DB01599              Inactive                          0
                                    CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C
Tiaprofenic acid          DB01600              Inactive
                                    CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1 0.4
Lopinavir                 DB01601              Inactive                          0
                                    CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1
Bacampicillin             DB01602              Inactive                          0
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Meticillin                DB01603              Inactive                        0.2
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C
Pivampicillin             DB01604              Inactive                        0.1
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1
Pivmecillinam             DB01605              Inactive                          0
                                    [H][C@]12SC(C)(C)C(N1C(=O)[C@H]2\N=C\N1CCCCCC1)C(=O)OCOC(=O)C(C
Tazobactam                DB01606              Inactive                          0
                                    [H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O
Ticarcillin               DB01607              Inactive                        0.1
                                    [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=
Propericiazine            DB01608              Inactive                        0.1
                                    OC1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C#N)C=CC=C3)CC1
Deferasirox               DB01609              Inactive                        0.4
                                    OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
Valganciclovir            DB01610              Inactive                        0.2
                                    CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O
Hydroxychloroquine        DB01611              Inactive
                                    CCN(CCO)CCCC(C)NC1=CC=NC2=C1C=CC(Cl)=C2    0.1
Amyl Nitrite              DB01612   CC(C)CCON=OInactive                          0
Erythrityl Tetranitrate   DB01613              Inactive                          0
                                    [O-][N+](=O)OCC(O[N+]([O-])=O)C(CO[N+]([O-])=O)O[N+]([O-])=O
Acepromazine              DB01614              Inactive                        0.3
                                    CN(C)CCCN1C2=C(SC3=C1C=C(C=C3)C(C)=O)C=CC=C2
Aceprometazine            DB01615              Inactive                        0.4
                                    CC(CN1C2=C(SC3=C1C=C(C=C3)C(C)=O)C=CC=C2)N(C)C
Alverine                  DB01616              Inactive
                                    CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1            0
Molindone                 DB01618              Inactive
                                    CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 0.2
Phenindamine              DB01619              Inactive
                                    CN1CCC2=C(C1)C(C1=C2C=CC=C1)C1=CC=CC=C1    0.2
Pheniramine               DB01620              Inactive
                                    CN(C)CCC(C1=CC=CC=C1)C1=NC=CC=C1           0.1
Pipotiazine               DB01621              Inactive                          0
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCC(CCO)CC2)C=C1
Thioproperazine           DB01622              Inactive                          0
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1
Thiothixene               DB01623              Inactive                          0
                                    CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)\C2=C\CCN2CCN(C)CC2)C=C1
Zuclopenthixol            DB01624              Inactive                        0.1
                                    OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
Isopropamide              DB01625              Inactive                          0
                                    CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C
Pargyline                 DB01626              Inactive
                                    CN(CC#C)CC1=CC=CC=C1                         0
Lincomycin                DB01627              Inactive                          0
                                    [H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O
Etoricoxib                DB01628              Inactive                        0.1
                                    CC1=CC=C(C=N1)C1=NC=C(Cl)C=C1C1=CC=C(C=C1)S(C)(=O)=O
Dalfopristin              DB01764              Inactive                          0
                                    [H][C@]1(CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C/C(=O)NC\C=C/C(C)=C
Calcipotriol              DB02300              Inactive                        0.1
                                    CC(\C=C\C(O)C1CC1)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CC(O)C1=C
Vorinostat                DB02546              Inactive
                                    ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1             0.2
Terlipressin              DB02638              Inactive                        0.1
                                    NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CN
Fusidic Acid              DB02703              Inactive                          0
                                    [H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C
Acetic acid               DB03166   CC(O)=O Inactive                             0
Latamoxef                 DB04570              Inactive                          0
                                    [H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC
Trioxsalen                DB04571              Inactive
                                    CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 0.3
Thiotepa                  DB04572              Inactive
                                    S=P(N1CC1)(N1CC1)N1CC1                       0
Estriol                   DB04573              Inactive                          0
                                    [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@
Estropipate               DB04574              Inactive                          0
                                    C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CC
Quinestrol                DB04575              Inactive                          0
                                    [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[
Iodipamide                DB04711              Inactive                          0
                                    OC(=O)C1=C(I)C=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1
Suramin                   DB04786              Inactive                          0
                                    CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=
Bifonazole                DB04794              Inactive                        0.1
                                    C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
Maraviroc                 DB04835              Inactive                        0.1
                                    [H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1C
Chlophedianol                  DB04837              Inactive
                                         CN(C)CCC(O)(C1=CC=CC=C1)C1=C(Cl)C=CC=C1 0
Cyclandelate                   DB04838              Inactive
                                         CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 0.3
Cyproterone                    DB04839              Inactive                           0.2
                                         [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([
Debrisoquin                    DB04840              Inactive
                                         NC(=N)N1CCC2=C(C1)C=CC=C2                       0
Flunarizine                    DB04841              Inactive                           0.1
                                         FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
Fluspirilene                   DB04842              Inactive                             0
                                         FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C
Mepenzolate                    DB04843              Inactive                           0.1
                                         C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Tetrabenazine                  DB04844              Inactive
                                         COC1=CC2=C(C=C1OC)C1CC(=O)C(CC(C)C)CN1CC2     0.2
Ixabepilone                    DB04845              Inactive                           0.3
                                         [H][C@]12C[C@H](NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O
Nebivolol                      DB04861              Inactive                           0.2
                                         OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
Nilotinib                      DB04868              Inactive                           0.1
                                         CC1=CN(C=N1)C1=CC(NC(=O)C2=CC(NC3=NC(=CC=N3)C3=CC=CN=C3)=C(C)
Vildagliptin                   DB04876              Inactive
                                         OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N    0
Voacamine                      DB04877              Inactive                           0.2
                                         [H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=C1C=C(OC)C(=C4)[C@
Voglibose                      DB04878              Inactive                             0
                                         OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Enoximone                      DB04880              Inactive
                                         CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1           0.4
Bepotastine                    DB04890              Inactive                           0.2
                                         OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1
Vapreotide                     DB04894              Inactive                             0
                                         CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC
Milnacipran                    DB04896              Inactive
                                         CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1     0.3
Ximelagatran                   DB04898              Inactive                           0.1
                                         CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C
Permethrin                     DB04930              Inactive                           0.2
                                         CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
Tamibarotene                   DB04942              Inactive                           0.2
                                         CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2
Lucanthone                     DB04967              Inactive
                                         CCN(CC)CCNC1=CC=C(C)C2=C1C(=O)C1=C(S2)C=CC=C1 0.4
Trabectedin                    DB05109              Inactive                           0.2
                                         [H][C@@]12CC3=C(C(O)=C(OC)C(C)=C3)[C@@]([H])(N1C)[C@@]1([H])N([C
Silver sulfadiazine            DB05245              Inactive
                                         [Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1    0
Methsuximide                   DB05246              Inactive
                                         CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1                0.2
Gallium nitrate                DB05260              Inactive                             0
                                         [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Ecabet                         DB05265              Inactive                           0.2
                                         [H][C@@]12CCC3=C(C=C(C(=C3)C(C)C)S(O)(=O)=O)[C@@]1(C)CCC[C@@]2(
Rotigotine Transdermal Patch   DB05271              Inactive
                                         CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O0.1
Sodium stibogluconate          DB05630              Inactive                             0
                                         O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(O[Sb]34([O-])OC
Sertindole                     DB06144              Inactive                             0
                                         FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
Sulfathiazole                  DB06147              Inactive
                                         NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1               0
Mianserin                      DB06148              Inactive
                                         CN1CCN2C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 0
Sulfadimethoxine               DB06150              Inactive
                                         COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1     0
Acetylcysteine                 DB06151              Inactive
                                         CC(=O)N[C@@H](CS)C(O)=O                         0
Rimonabant                     DB06155              Inactive                           0.3
                                         CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
Icatibant                      DB06196              Inactive                           0.1
                                         [H][C@]12CC(N(C(=O)C3CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC
Prasugrel                      DB06209              Inactive                           0.2
                                         CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
Droxidopa                      DB06262              Inactive
                                         N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O        0
Udenafil                       DB06267              Inactive                             0
                                         CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)
Sitaxentan                     DB06268              Inactive                           0.1
                                         CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=C(C)C=C3OCOC3=C2)=C1Cl
Alvimopan                      DB06274              Inactive                           0.2
                                         C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(
Temsirolimus                   DB06287              Inactive                             0
                                         [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
Amisulpride                    DB06288              Inactive
                                         CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC   0
Saxagliptin                    DB06335              Inactive                           0.2
                                         N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Tyloxapol                      DB06439              Inactive                           0.2
Ethanolamine Oleate            DB06689              Inactive
                                         NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O                 0
Xylometazoline                 DB06694              Inactive
                                         CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C            0.1
Dabigatran etexilate     DB06695              Inactive                        0.1
                                   CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)O
Arbekacin                DB06696              Inactive                          0
                                   NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1
Artemether               DB06697              Inactive
                                   COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3          0
Betahistine              DB06698              Inactive
                                   CNCCC1=CC=CC=N1                              0
Degarelix                DB06699    ######## Inactive                           0
Desvenlafaxine           DB06700              Inactive
                                   CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1         0.1
Dexmethylphenidate       DB06701              Inactive
                                   COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1     0.3
Fesoterodine             DB06702              Inactive                          0
                                   CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
Gadobutrol               DB06703              Inactive                          0
                                   [Gd+3].OCC(O)C(CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC
Gadofosveset trisodium   DB06705              Inactive                          0
                                   O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(CO
Isometheptene            DB06706              Inactive
                                   CNC(C)CCC=C(C)C                              0
Levonordefrin            DB06707              Inactive
                                   C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1           0
Lumefantrine             DB06708              Inactive                        0.1
                                   CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC
Methacholine             DB06709              Inactive
                                   CC(C[N+](C)(C)C)OC(C)=O                      0
Methyltestosterone       DB06710              Inactive
                                   CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C 0
Naphazoline              DB06711              Inactive
                                   C(C1=NCCN1)C1=CC=CC2=CC=CC=C12             0.3
Nilvadipine              DB06712              Inactive                        0.2
                                   COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
Norelgestromin           DB06713              Inactive
                                   CCC12CCC3C(CCC4=CC(CCC34)=NO)C1CCC2(O)C#C  0.1
Propylhexedrine          DB06714              Inactive
                                   CNC(C)CC1CCCCC1                              0
Potassium Iodide         DB06715   [K+].[I-]  Inactive                          0
Fospropofol              DB06716              Inactive                        0.1
                                   [Na+].[Na+].CC(C)C1=CC=CC(C(C)C)=C1OCOP([O-])([O-])=O
Fosaprepitant            DB06717              Inactive                        0.1
                                   C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F
Stanozolol               DB06718              Inactive
                                   CC1(O)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC12C   0.2
Lornoxicam               DB06725              Inactive                          0
                                   CN1S(=O)(=O)C2=C(SC(Cl)=C2)C(=O)\C1=C(/O)NC1=NC=CC=C1
Gestodene                DB06730              Inactive                        0.2
                                   CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@
Drotaverine              DB06751              Inactive                        0.2
                                   CCOC1=CC2=C(C=C1OCC)\C(NCC2)=C\C1=CC(OCC)=C(OCC)C=C1
Alcaftadine              DB06766              Inactive
                                   CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12 0.3
Cabazitaxel              DB06772              Inactive                          0
                                   [H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H
Carglumic acid           DB06775              Inactive
                                   NC(=O)N[C@@H](CCC(O)=O)C(O)=O                0
Chenodeoxycholic acid    DB06777              Inactive                          0
                                   [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[
Difluprednate            DB06781              Inactive                          0
                                   [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@
Dimercaprol              DB06782   OCC(S)CS Inactive                            0
Nonoxynol-9              DB06804              Inactive                          0
                                   CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1
Plerixafor               DB06809              Inactive                          0
                                   C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1
Plicamycin               DB06810    ######## Inactive                           0
Azidocillin              DB08795              Inactive                        0.2
                                   CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])C3=CC=CC=C3)C(=O)N2C1C(O)=O
Pipazethate              DB08796              Inactive                        0.4
                                   O=C(OCCOCCN1CCCCC1)N1C2=NC=CC=C2SC2=C1C=CC=C2
Salicylamide             DB08797              Inactive
                                   NC(=O)C1=C(O)C=CC=C1                       0.1
Sulfamoxole              DB08798              Inactive
                                   CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O10.1
Antazoline               DB08799              Inactive
                                   C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN10.3
Chloropyramine           DB08800              Inactive
                                   CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=NC=CC=C1 0.2
Dimethindene             DB08801              Inactive
                                   CC(C1=C(CCN(C)C)CC2=C1C=CC=C2)C1=CC=CC=N1  0.3
Isothipendyl             DB08802              Inactive
                                   CC(CN1C2=NC=CC=C2SC2=C1C=CC=C2)N(C)C 0.4
Tymazoline               DB08803              Inactive
                                   CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1            0.2
Nandrolone decanoate     DB08804              Inactive                          0
                                   CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C
Roxatidine acetate       DB08806              Inactive
                                   CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1     0
Bopindolol               DB08807              Inactive                        0.2
                                   CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
Bupranolol                     Inactive
              DB08808 CC1=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1      0.1
Cinitapride                    Inactive                       0.1
              DB08810 CCOC1=C(C=C(C(N)=C1)[N+]([O-])=O)C(=O)NC1CCN(CC2CCC=CC2)CC1
Tofisopam                      Inactive                       0.3
              DB08811 CCC1C2=C(C=C(OC)C(OC)=C2)C(=NN=C1C)C1=CC(OC)=C(OC)C=C1
iRNA RandomForest model
          distribution_inactive
                               0.5
                               0.5
                               0.1
                               0.4
                               0.4
                               0.5
                               0.4
                               0.5
                               0.5
                               0.4
                               0.4
                               0.5
                               0.5
                               0.2
                               0.5
                               0.4
                               0.5
                               0.2
                               0.3
                               0.5
                               0.5
                               0.4
                               0.5
                               0.4
                               0.5
                               0.4
                               0.3
                               0.4
                               0.2
                               0.4
                               0.3
                               0.5
                               0.2
                               0.4
                               0.5
                               0.5
                               0.4
                               0.2
                               0.4
                               0.5
                               0.2
                               0.3
                               0.5
                               0.5
                               0.4
0.5
0.4
0.5
0.4
0.4
0.5
0.5
0.5
0.5
0.5
0.5
0.4
0.5
0.5
0.4
0.4
0.4
0.5
0.4
0.5
0.3
0.4
0.3
0.3
0.4
0.3
0.4
0.4
0.5

  1
0.9
0.9
0.9
  1
0.8
  1
  1
  1
  1
0.9
  1
  1
  1
  1
0.8
  1
  1
  1
  1
0.9
  1
  1
  1
  1
  1
  1
  1
  1
  1
0.9
0.9
  1
  1
0.9
  1
0.7
0.9
  1
  1
  1
  1
0.9
  1
  1
  1
0.9
  1
  1
  1
  1
0.8
0.9
0.8
  1
  1
  1
  1
0.9
0.7
0.9
  1
0.9
  1
0.8
0.7
  1
  1
  1
0.7
0.8
  1
0.9
0.7
0.8
0.7
0.9
0.6
  1
  1
  1
0.9
  1
  1
  1
  1
  1
0.9
0.9
0.7
0.8
  1
0.9
0.8
0.8
0.9
0.9
0.9
0.9
  1
0.9
0.8
  1
0.9
  1
  1
  1
  1
  1
  1
0.8
  1
0.9
0.7
0.6
  1
  1
0.6
  1
0.9
0.9
0.9
0.9
  1
0.8
0.8
0.8
0.7
0.9
  1
0.9
  1
0.8
0.8
0.9
  1
  1
  1
  1
0.8
  1
  1
0.8
0.8
0.8
  1
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Drug_name         DB_id
Alosetron         DB00969
Anisindione       DB01125
Carbamazepine     DB00564
Ciclopirox        DB01188
Diazepam          DB00829
Diflunisal        DB00861
Diloxanide        DB08792
Fludiazepam       DB01567
Flumazenil        DB01205
Flutamide         DB00499
Frovatriptan      DB00998
Ibudilast         DB05266
Indecainide       DB00192
Isocarboxazid     DB01247
Lamotrigine       DB00555
Levobunolol       DB01210
Lofexidine        DB04948
Lorazepam         DB00186
Mebendazole       DB00643
Metyrapone        DB01011
Nepafenac         DB06802
Niclosamide       DB06803
Niflumic Acid     DB04552
Olsalazine        DB01250
Ondansetron       DB00904
Oxamniquine       DB01096
Oxcarbazepine     DB00776
Oxybenzone        DB01428
Papaverine        DB01113
Paroxetine        DB00715
Pergolide         DB01186
Phenazopyridine   DB01438
Phenylbutazone    DB00812
Prazepam          DB01588
Primaquine        DB01087
Progabide         DB00837
Pyrimethamine     DB00205
Ramelteon         DB00980
Suprofen          DB00870
Thiabendazole     DB00730
Tizanidine        DB00697
Voriconazole      DB00582
Zolpidem          DB00425
Smiles
CN1C2=C(C3=C1C=CC=C3)C(=O)N(CC1=C(C)NC=N1)CC2
COC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O
NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
CC1=CC(=O)N(O)C(=C1)C1CCCCC1
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1
CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C
CC(C)NCCCC1(C(N)=O)C2=C(C=CC=C2)C2=C1C=CC=C2
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
OC1N=C(C2=C(Cl)C=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
CC(C)(C(=O)C1=CC=CN=C1)C1=CC=CN=C1
NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
OC(=O)C1=CC=CN=C1NC1=CC(=CC=C1)C(F)(F)F
OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC(C(O)=O)=C(O)C=C1
CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2
CC(C)NCC1CCC2=C(N1)C=C(C(CO)=C2)[N+]([O-])=O
NC(=O)N1C2=C(CC(=O)C3=C1C=CC=C3)C=CC=C2
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)=NC=C2
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
[H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSC)CN2CCC
NC1=CC=C(\N=N\C2=CC=CC=C2)C(N)=N1
CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
COC1=CC2=C(N=CC=C2)C(NC(C)CCCN)=C1
NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O
CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
N1C2=C(C=CC=C2)N=C1C1=CSC=N1
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1

				
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