diff --git "a/train_data.csv" "b/train_data.csv"
new file mode 100644--- /dev/null
+++ "b/train_data.csv"
@@ -0,0 +1,1641 @@
+name,smiles,p_np
+Terbutylchlorambucil,C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl,1
+Dexamfetamine,C[C@H](N)Cc1ccccc1,1
+thiamphenicol,C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl,1
+mexiletine,CC(N)COc1c(C)cccc1C,1
+38480,c1(ccccc1)CC,1
+Bacitracin,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O,1
+celiprolol,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O,1
+acetaminophen,CC(=O)Nc1ccc(O)cc1,1
+acetylsalicylate,CC(=O)Oc1ccccc1C(O)=O,0
+carbidopa,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O,0
+chlorambucil,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,0
+phenelzine sulfate,NNCCc1ccccc1.O[S](O)(=O)=O,1
+phenprobamate,NC(=O)OCCCc1ccccc1,1
+Norepinephrine,NCC(O)c1ccc(O)c(O)c1,0
+chloramphenicol,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,0
+chlorpropamide,CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1,0
+clofibrate,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
+clofibric acid,CC(C)(Oc1ccc(Cl)cc1)C(O)=O,0
+procaine,CCN(CC)CCOC(=O)c1ccc(N)cc1,1
+propofol,CC(C)c1cccc(C(C)C)c1O,1
+dopamine,NCCc1ccc(O)c(O)c1,0
+Ephedrine,CN[C@@H](C)[C@H](O)c1ccccc1,0
+epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,0
+Ethacrynic acid,CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl,0
+guanabenz,NC(N)=N\N=C\c1c(Cl)cccc1Cl,0
+ibuprofen,CC(C)Cc1ccc(cc1)C(C)C(O)=O,0
+Metaraminol,C[C@H](N)[C@H](O)c1cccc(O)c1,0
+Isoproterenol,CC(C)NCC(O)c1ccc(O)c(O)c1,0
+levodopa,N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O,0
+Metoprolol,COCCc1ccc(OCC(O)CNC(C)C)cc1,1
+melphalan,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O,0
+methyldopa,C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O,0
+Sodiumamidotrizoate,[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I,0
+Sotalol,CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1,1
+norfenefrine,NCC(O)c1cccc(O)c1,0
+phenacetin,CCOc1ccc(NC(C)=O)cc1,0
+probenecid,CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O,0
+salicylic acid,OC(=O)c1ccccc1O,0
+Atenolol,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0
+Benzene,c1ccccc1,1
+tolbutamide,CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1,0
+amphetamine,CC(N)Cc1ccccc1,1
+Ethylbenzene,CCc1ccccc1,1
+benzocaine,CCOC(=O)c1ccc(N)cc1,1
+bupropion,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1
+buramate,OCCOC(=O)NCc1ccccc1,1
+Salicyluricacid,OC(=O)CNC(=O)c1ccccc1O,1
+Toluene,Cc1ccccc1,1
+m-Xylene,Cc1cccc(C)c1,1
+DMT,COC(=O)c1ccc(cc1)C(=O)OC,1
+o-Xylene,Cc1ccccc1C,1
+p-Xylene,Cc1ccc(C)cc1,1
+Tertbutylchlorambucil,c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl,1
+salbutamol,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
+hydroxyphenamate,CCC(O)(COC(N)=O)c1ccccc1,1
+lidocaine,CCN(CC)CC(=O)Nc1c(C)cccc1C,1
+meclofenoxate,CN(C)CCOC(=O)COc1ccc(Cl)cc1,1
+Acebutolol,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,1
+mescaline,COc1cc(CCN)cc(OC)c1OC,1
+methamphetamine,CN[C@@H](C)Cc1ccccc1,1
+methocarbamol,COc1ccccc1OCC(O)COC(N)=O,1
+Aminosalicylicacid,Nc1ccc(C(O)=O)c(O)c1,0
+adrenaline,CNCC(O)c1ccc(O)c(O)c1,0
+benserazide,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0
+carbuterol,CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1,0
+dipivefrin,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0
+etilefrine,CCNCC(O)c1cccc(O)c1,0
+hydroxyamphetamine,CC(Cc1ccccc1)NO,0
+hydroxyephedrine,CNC(C)C(O)c1ccc(O)cc1,0
+methoxyphedrine,CNC(C)C(=O)c1ccc(OC)cc1,0
+pivenfrine,CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1,0
+alaproclate,C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl,1
+aspirin,C1=CC=CC(=C1C(O)=O)OC(C)=O,1
+beclamide,C1=CC=CC=C1CNC(CCCl)=O,1
+benzyl-alcohol,C(C1=CC=CC=C1)O,1
+brosotamide,C1=C(C(=C(C=C1Br)C)O)C(N)=O,1
+butacetin,C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C,1
+caproxamine,C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N,1
+carfimate,C1=C(C(OC(N)=O)C#C)C=CC=C1,1
+carzenide,C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O,1
+cathinone,[C@@H](C(C1=CC=CC=C1)=O)(C)N,1
+cetophenicol/cetofenicol,C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C,1
+clorgiline,C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C,1
+decimemide,C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC,1
+diclometide,C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl,1
+dimethylamphetamine(dimethamphetamine),CN(C(C)CC1=CC=CC=C1)C,1
+embutramide,C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC,1
+felbamate,C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1,1
+fenpentadiol,C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl,1
+flerobuterol,C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F,1
+florfenicol,[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O,1
+flubanilate,CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F,1
+fluoresone,C1=CC(=CC=C1[S](CC)(=O)=O)F,1
+fluvoxamine,C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O,1
+iproclozide,C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl,1
+mebanazine,C1=CC=CC=C1C(NN)C,1
+mefexamide,[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-],1
+metacetamol,C1=C(C=CC=C1O)NC(C)=O,1
+metaglycodol,C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl,1
+pargyline,C1=CC=CC=C1CN(CC#C)C,1
+phenacemide,C1=CC=CC=C1CC(NC(N)=O)=O,1
+pheneturide,C1=CC=CC=C1C(C(NC(N)=O)=O)CC,1
+phenoxypropazine(fenoxypropazine),C1=C(OCC(NN)C)C=CC=C1,1
+procarbazine,C1=CC(=CC=C1C(NC(C)C)=O)CNNC,1
+propacetamol,C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O,1
+propofol,C1=CC=C(C(=C1C(C)C)O)C(C)C,1
+rivastigmine,[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C,1
+salicylamide,C(C1=CC=CC=C1O)(=O)N,1
+selegiline,[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C,1
+sumacetamol,[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC,1
+toloxychlorinol,C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C,1
+tricetamide,C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC,1
+zafuleptine,C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F,1
+aletamine(alfetamine),C1=C(CC(CC=C)N)C=CC=C1,1
+amiflamine,[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C,1
+bromamid,C1=CC(=CC=C1NCCC(N(C)C)=O)Br,1
+bromopride,C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N,1
+carbenzide,C1=CC=CC=C1C(NNC(OCC)=O)C,1
+cericlamine,[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-],1
+chlorphenesin-carbamate,C1=CC(=CC=C1OCC(COC(N)=O)O)Cl,1
+cinromide,C1=C(C=CC=C1Br)\C=C\C(NCC)=O,1
+cintriamide(cintramide),C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC,1
+clofexamide,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl,1
+clovoxamine,C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl,1
+fenaclon,C1=CC=CC=C1CCNC(CCCl)=O,1
+guanoxyfen,NC(=N)NCCCOc1ccccc1,1
+levodopa,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N,1
+metamfepramone,C1=CC=CC(=C1)C(=O)C(C)N(C)C,1
+mofegiline,C1=C(CC\C(CN)=C/F)C=CC(=C1)F,1
+paracetamol(acetaminophen),N(C(=O)C)C1=CC=C(O)C=C1,1
+parapropamol,C1=C(NC(CC)=O)C=CC(=C1)O,1
+phenaglycodol,C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl,1
+phenelzine,[Cl].C1=CC=CC=C1CCNN,1
+pheniprazine,C1=CC=CC=C1CC(NN)C,1
+tiapride,C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC,1
+triclacetamol,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O,1
+azidamfenicol,[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-],1
+18,C(Cl)Cl,1
+2-Methylpentane,CCCC(C)C,1
+"""1,1,1-Trifluro-2-chloroethane""",ClCC(F)(F)F,1
+Foscarnetsodium,[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O,1
+Trometamol,NC(CO)(CO)CO,0
+Urea,NC(N)=O,1
+Azelaicacid,OC(=O)CCCCCCCC(O)=O,0
+Bethanechol,[Cl-].CC(C[N+](C)(C)C)OC(N)=O,0
+Busulfan,C[S](=O)(=O)OCCCCO[S](C)(=O)=O,1
+tybamate,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,1
+valproicacid,CCCC(CCC)C(O)=O,1
+Hydroxycarbamide,NC(=O)NO,1
+BCNU,ClCCNC(=O)N(CCCl)N=O,1
+mannitol,OCC(O)C(O)C(O)C(O)CO,0
+Sevoflurane,FCOC(C(F)(F)F)C(F)(F)F,1
+Mesna,[Na+].[O-][S](=O)(=O)CCS,0
+111-trichloroethane,CC(Cl)(Cl)Cl,1
+111-trifluoro-2-chloroethane,C(CCl)(F)(F)F,1
+2-methylpropanol,CC(C)CO,1
+"""2,2-dimethylbutane""",CCC(C)(C)C,1
+3-methylhexane,CCCC(C)CC,1
+3-methylpentane,CCC(C)CC,1
+Butanone,CCC(C)=O,1
+Dichloromethane,ClCCl,1
+Diethylether,CCOCC,1
+Divinylether,C=COC=C,1
+Enflurane,FC(F)OC(F)(F)C(F)Cl,1
+Ethanol,CCO,1
+Fluroxene,FC(F)(F)COC=C,1
+Halothane,FC(F)(F)C(Cl)Br,1
+Heptane,CCCCCCC,1
+Hexane,CCCCCC,1
+Isoflurane,FC(F)OC(Cl)C(F)(F)F,1
+Methoxyflurane,COC(F)(F)C(Cl)Cl,1
+capuride,CCC(C)C(CC)C(=O)NC(N)=O,1
+Pentane,CCCCC,1
+Propanol,CCCO,1
+Propanone,CC(C)=O,1
+chloralhydrate,OC(O)C(Cl)(Cl)Cl,1
+choline,C[N+](C)(C)CCO,1
+Teflurane,FC(Br)C(F)(F)F,1
+deanol,CN(C)CCO,1
+Trichloroethylene,ClC=C(Cl)Cl,1
+Trichloromethane,ClC(Cl)Cl,1
+2-propanol,CC(C)O,1
+ectylurea,CC\C(=C/C)C(=O)NC(N)=O,1
+emylcamate,CCC(C)(CC)OC(N)=O,1
+ethchlorvynol,CCC(O)(\C=C\Cl)C#C,1
+meprobamate,CCCC(C)(COC(N)=O)COC(N)=O,1
+Amifostine,NCCCNCCS[P](O)(O)=O,0
+methylpentynol,CCC(C)(O)C#C,1
+Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,1
+Ethambutol,CC[C@@H](CO)NCCN[C@@H](CC)CO,0
+cryofluorane,ClC(C(F)(F)Cl)(F)F,1
+acecarbromal,C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C,1
+aceglutamide,C(C(NC(C)=O)C(O)=O)CC(N)=O,1
+amylene-hydrate,C(C(C)(C)O)C,1
+bisorcic,[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O,1
+bromisoval,CC(C(C(NC(N)=O)=O)Br)C,1
+bromoform,C(Br)(Br)Br,1
+butoctamide,C(C(CCCC)CC)NC(CC(C)O)=O,1
+chlorhexadol/chloralodol,C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O,1
+chloroform,C(Cl)(Cl)Cl,1
+clorethate/cloretate,C(C(Cl)(Cl)Cl)OC(OCC(Cl)(Cl)Cl)=O,1
+crotetamide,C(C(N(C(\C=C\C)=O)CC)C(N(C)C)=O)C,1
+ethylene(ethene),C(C)Cl,1
+ethyl-loflazepate,C=C,1
+hopantenic-acid,[C@H](C(NCCCC(O)=O)=O)(C(CO)(C)C)O,1
+ibrotamide,C(C(C(C)C)(C(N)=O)Br)C,1
+mebutamate,C(C(C(CC)C)(COC(N)=O)C)OC(N)=O,1
+mecloralurea,CNC(NC(C(Cl)(Cl)Cl)O)=O,1
+milacemide,C(NCC(N)=O)CCCC,1
+nisobamate,C(C(COC(N)=O)(C(CC)C)C)OC(NC(C)C)=O,1
+norflurane,C(C(F)(F)F)F,1
+octamoxin,C(C(NN)C)CCCCC,1
+pentabamate,CC(C(C(OC(N)=O)C)C)OC(N)=O,1
+petrichloral,C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O,1
+pivagabine,C(NC(C(C)(C)C)=O)CCC(O)=O,1
+pregabalin,[C@@H](CC(=O)O)(CC(C)C)CN,1
+propanidid,[CH2-][CH-]C,1
+sulfonmethane,C([S](C(C)(C)[S](=O)(=O)CC)(=O)=O)C,1
+tribromoethanol,BrCC(O)(Br)Br,1
+triclofos,O=[P](O)(OCC(Cl)(Cl)Cl)O,1
+urethane,NC(=O)OCC,1
+valdipromide,C(C(C(N)=O)(CCC)CCC)CC,1
+valproatepivoxil,C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC,1
+vigabatrin,C(C(C=C)N)CC(O)=O,1
+vinyl-ether,C(=C)OC=C,1
+carbocloral,C(OC(NC(C(Cl)(Cl)Cl)O)=O)C,1
+carbromal,C(C(C(NC(N)=O)=O)(CC)Br)C,1
+chlorobutanol,ClC(CCC)O,1
+cropropamide,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C,1
+desflurane,O(C(C(F)(F)F)F)C(F)F,1
+roflurane,COC(C(F)Br)(F)F,1
+sulfonethylmethane,C(C([S](CC)(=O)=O)([S](CC)(=O)=O)C)C,1
+valdetamide,C(C(C(N)=O)(CC)CC)C=C,1
+valnoctamide,C(C(C(CC)C)C(N)=O)C,1
+valpromide,C(C(CCC)C(N)=O)CC,1
+nitrous-oxide,[N+](=[N-])=O,1
+Betamethasone,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0
+Methylprednisolone,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14,0
+prednisolone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,0
+Triamcinolone,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,0
+alclometasone-dipropionate,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,1
+amelometasone,[C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1
+beclomethasone/beclometasone,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(O)[C@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)Cl,1
+betamethasone-benzoate,[C@]14([C@@]([C@@H](C)C[C@H]1[C@H]3[C@]([C@@]2(C(=CC(=O)C=C2)CC3)C)(F)[C@H](C4)O)(OC(CCCC)=O)C(CO)=O)C,1
+clocortolone,[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1
+clocortolone-acetate,[C@H]2(C1=CC(C=C[C@@]1(C4([C@@H](C2)[C@@H]3C[C@H]([C@H](C(COC(=O)C)=O)[C@@]3(C)C[C@@H]4O)C)Cl)C)=O)F,1
+clocortolone-pivalate,[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(CC4O)C)C,1
+cloticasone(cloticasone-propionate),[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]([C@]4(OC(=O)CC)C(SCCl)=O)C)C,1
+cormetasone,CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1
+deprodone,CC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C,1
+descinolone(descinolone-acetonide),[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,1
+desoximetasone,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(CO)=O)C)O)F,1
+dichlorisone,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1
+dichlorisone-acetate,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1
+diflucortolone,[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1
+diflucortolone-pivalate,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(COC(C(C)(C)C)=O)=O)C)O)F,1
+endrysone(endrisone),CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34,1
+fluocortin,CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1
+fluocortolone-caproate,CCCCCC(=O)OCC(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1
+fluorometholone-acetate,[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,1
+fluticasone,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF,1
+fluticasone-propionate,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(CC)=O)C(SCF)=O,1
+halocortolone,[C@H]23C(Cl)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](F)C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)C)C,1
+halopredone(halopredone-acetate),[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C,1
+isoflupredone,C(C(C1(CCC2C4C(C(CC12C)O)(F)C3(C=CC(C=C3CC4)=O)C)O)=O)O,1
+isoflupredone-acetate,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,1
+loteprednol(loteprednol-etabonate),CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl,1
+meclorisone(meclorisone-dibutyrate),[C@@]23(Cl)C(C1C([C@](O)([C@@H](C1)C)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1
+methylprednisolone21hemisuccinate(methylprednisolone-hemisuccinate),[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,1
+mometasone(mometasone-furoate),[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C,1
+paramethasone-acetate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)C)C,1
+prednicarbate,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O,1
+prednisolamate,C(C(C4(C3(C(C2C(C1(C(=CC(=O)C=C1)CC2)C)C(C3)O)CC4)C)O)=O)OC(CN(CC)CC)=O,1
+prednisolone-steaglate,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](C(COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)=O)(O)CC4)C,1
+prednisolone-tebutate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CC(C)(C)C)=O)=O)O)C,1
+rimexolone,[C@H]12[C@@]([C@](C(CC)=O)(C)[C@@H](C1)C)(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1
+timobesone-acetate,[C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1
+tipredane,[C@]23([C@H]([C@H]1[C@]([C@@](SCC)(SC)CC1)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,1
+alclometasone,[C@H]24[C@H]1[C@@]([C@](O)([C@@H](C1)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]3(C(=CC(=O)C=C3)C[C@H]4Cl)C)C,1
+beclomethasonedipropionate(beclometasone-dipropionate),[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,1
+betamethasone-acetate(dexamethasone-acetate),[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C(C)C)=O,1
+betamethasone-dipropionate(dexamethasone-dipropionate),[C@H]34[C@H]2[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@@H](O)C[C@@]3([C@](C(COC(C)=O)=O)(O)[C@H](C4)C)C)F,1
+betamethasone-valerate,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,1
+clobetasol,[C@@]23(F)C(C1C([C@](O)(C(C1)C)C(=O)CCl)(CC2O)C)CCC4=CC(=O)C=CC34C,1
+clobetasol-propionate,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(CC)=O)C(CCl)=O,1
+cormethasoneacetate(cormetasone-acetate),CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O,1
+diflorasone-diacetate,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C)=O,1
+difluprednate,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O,1
+dimesone,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,1
+doxibetasol,[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C,1
+flumethasone(flumetasoneanddiflorasone),[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@]4(C(CO)=O)O)C)O)F,1
+flumethasone21pivalate(flumetasone-pivalate),[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O,1
+fluocinolone,[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F,1
+fluocortin-butyl,[C@H]24[C@H]1[C@@]([C@@H](C(C(OCCCC)=O)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1
+fluocortolone,[C@H]24[C@H]1[C@@]([C@@H](C(CO)=O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1
+fluorometholone,[C@]23([C@H]([C@H]1[C@]([C@](C(C)=O)(O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,1
+fluperolone(fluperolone-acetate),[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C([C@@H](OC(C)=O)C)=O)O)C)O)F,1
+fluprednisolone,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)F)C)O)C,1
+fluprednisolone-valerate,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)C=C1)C(F)C2)C)C(O)C3)CC4)C)C(=O)CO,1
+halometasone,[C@H]23[C@@]([C@@]1(C(=CC(C(=C1)Cl)=O)[C@H](C2)F)C)([C@H](C[C@]4(C3C[C@H]([C@@]4(C(CO)=O)O)C)C)O)F,1
+icometasone-enbutate,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@H]4C)C)(C(COC(C)=O)=O)OC(CCC)=O,1
+methylprednisolone,[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,1
+methylprednisolone-aceponate,[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,1
+methylprednisolone-acetate,[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,1
+paramethasone,[C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C,1
+prednisolone-acetate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C,1
+prednisolone-hemisuccinate,[C@]14([C@@](C(=O)COC(CCC(=O)[O-])=O)(CC[C@H]1[C@@H]3CCC2=CC(C=C[C@@]2([C@H]3[C@H](C4)O)C)=O)O)C.[Na+],1
+prednival,C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO,1
+ticabesone(ticabesone-propionate),[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C,1
+timobesone,CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C,1
+triamcinolone-diacetate,[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C,1
+ulobetasol,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl,1
+oxazepam,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,1
+temazepam,CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13,1
+Flunitrazepam,CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O,1
+clonazepam,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,1
+diazepam,CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,1
+flurazepam,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,1
+lorazepam,OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,1
+nitrazepam,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1
+nordazepam,Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1
+camazepam,C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3,1
+cinolazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F,1
+elfazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F,1
+flutemazepam,CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23,1
+fosazepam,C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl,1
+lormetazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl,1
+meclonazepam,[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C,1
+motrazepam,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3,1
+nimetazepam,C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3,1
+pivoxazepam,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3,1
+proflazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F,1
+delorazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl,1
+doxefazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F,1
+ethyl-chloride,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F,1
+fludiazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F,1
+halazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2CC(F)(F)F)C3=CC=CC=C3,1
+pinazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3,1
+Nor-1-chlorpromazine,ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3,1
+Nor-2-chlorpromazine,ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1,1
+promazine,CN(C)CCCN1c2ccccc2Sc3ccccc13,1
+promethazine-HCl,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,1
+propiomazine,CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1,1
+triflupromazine,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,1
+acepromazine,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O,1
+Nor-1-chlorpromazine,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,1
+Nor-2-chlorpromazine,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN,1
+chlorpromazine,CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,1
+etymemazine,CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1,1
+methopromazine,COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,1
+methotrimeprazine,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,1
+Desmonomethylpromazine,CNCCCN1c2ccccc2Sc3ccccc13,1
+dacemazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O,1
+fluacizine,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O,1
+aceprometazine,C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C,1
+alimemazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1
+aminopromazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C,1
+cyamemazine,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1
+diethazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC,1
+isothamine(profenamine),C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C,1
+levomepromazine,[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C,1
+methiomeprazine(levometiomeprazine),C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1
+promethazine,C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C,1
+trifluomeprazine,C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F,1
+androsan,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0
+corticosterone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,0
+Hydrocortisone,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23,0
+nandrolone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O,0
+norethindrone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,0
+progesterone,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0
+testosterone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,0
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+hydrocortisone-aceponate,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,1
+hydrocortisonecypionate(hydrocortisone-cipionate),[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C3)CC[C@]4(O)C(=O)COC(=O)CCC(O)=O)C.O,1
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+resocortol,CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1
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+hydrocortisone-acetate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C,1
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+12,CCNC(=NC#N)NCCSCc1c(cccn1)Br,0
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+isoniazid,NNC(=O)c1ccncc1,0
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+Y-G14,c1c(nccc1)CCNC,1
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+clomocycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCO)C1=O,0
+demecycline,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0
+lymecycline,[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+],0
+nitrocycline,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O)[N+]([O-])=O,0
+Kanamycin,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0
+Amikacin,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O,1
+arbekacin,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O,0
+bekanamycin,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0
+butikacin,NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O,0
+dibekacin,NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O,0
+gentamicin,CNC(C)C1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O,0
+isepamicin,CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,0
+propikacin,NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0
+tobramycin,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0
+alpiropride,C1=C(C(=CC(=C1[S](NC)(=O)=O)N)OC)C(NCC2N(CCC2)CC=C)=O,1
+amisulpride,C1=C([S](CC)(=O)=O)C(=CC(=C1C(NCC2N(CCC2)CC)=O)OC)N,1
+etacepride,C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1
+sulmepride,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O,1
+sultopride,C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1
+veralipride,C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC,1
+prosulpride,C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC,1
+remoxipride,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC,1
+sulpiride,C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC,1
+cp102,c1cn(CCO)c(CC)c(O)c1=O,0
+cp107,c1cn(CCCCO)c(CC)c(O)c1=O,0
+cp20,CN1C=CC(=O)C(=C1C)O,1
+cp21,CCN1C=CC(=O)C(=C1C)O,1
+cp24,CCCCN1C=CC(=O)C(=C1C)O,1
+cp25,CCCCCN1C=CC(=O)C(=C1C)O,1
+cp29,c1cn(CCCCC)c(C)c(O)c1=O,1
+cp41,c1cn(CCCO)c(C)c(O)c1=O,0
+cp94,CCN1C=CC(=O)C(=C1CC)O,1
+trimipramine,CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,1
+Desmethyldesipramine,N1(c2c(CCc3c1cccc3)cccc2)CCCN,1
+clomipramine,CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,1
+desipramine,CNCCCN1c2ccccc2CCc3ccccc13,1
+imipramine,CN(C)CCCN1c2ccccc2CCc3ccccc13,1
+imipraminoxide,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-],1
+cianopramine,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C,1
+metapramine,C1=CC=CC2=C1C(CC3=C(N2C)C=CC=C3)NC,1
+prazepine,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C,1
+trifluperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F,1
+Bromperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3,1
+haloperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,1
+moperone,Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2,1
+aceperone,C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O,1
+clofluperol,C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F,1
+haloperidol-decanoate,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl,1
+amiperone,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl,1
+bromperidol-decanoate,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br,1
+doxorubicin,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0
+Daunorubicin,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O,0
+amrubicin,[Cl-].CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1.[H+],0
+carubicin,CC1OC(CC(N)C1O)OC2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(C)=O,0
+detorubicin,CCOC(OCC)C(=O)OCC(=O)C1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1,0
+esorubicin,COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0
+idarubicin,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O,0
+leurubicin,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0
+medorubicin,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,0
+Cyclohexane,C1CCCCC1,1
+Gabapentin,NCC1(CCCCC1)CC(O)=O,1
+Lomustine,ClCCN(N=O)C(=O)NC1CCCCC1,1
+ethinamate,NC(=O)OC1(CCCCC1)C#C,1
+hexapropymate,NC(=O)OC1(CCCCC1)CC#C,1
+cimemoxin,C(C1CCCCC1)NN,1
+cimepanol,CC(C(C1CCCCC1)O)C,1
+cyprodenate,C(C1CCCCC1)CC(OCCN(C)C)=O,1
+procymate,C(C(C1CCCCC1)OC(N)=O)C,1
+cefaclor,N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,0
+cefadroxil,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O,0
+cefalexin,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0
+cefaloram,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O,0
+cefedrolor,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C2=O)C(O)=O,0
+cefprozil,O.C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O,0
+cefsumide,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(N[S](C)(=O)=O)c3)C2=O)C(O)=O,0
+cephaloglycin,O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0
+theophylline,CN1C(=O)N(C)c2nc[nH]c2C1=O,0
+caffeine,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,1
+Paraxanthine,Cn1cnc2NC(=O)N(C)C(=O)c12,1
+Theobromine,Cn1cnc2N(C)C(=O)NC(=O)c12,1
+denbufylline,C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O,1
+dimethazan,C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O,1
+etamiphyllin,C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O,1
+proxyphylline,C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O,1
+pethidine,CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1
+demerol,[H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1
+alphameprodine/betameprodine,[C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O,1
+ketobemidone,C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O,1
+picenadol,[C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC,1
+sameridine,C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2,1
+alphaprodine(betaprodine),C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2,1
+hydroxypethidine,C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O,1
+oxycodone,COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O,1
+oxymorphone,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35,1
+hydrocodone,COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C,1
+naloxone,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C,1
+metopon,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5,1
+nalmexone,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5,1
+semorphone,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5,1
+hydromorphone,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5,1
+flupimazine,C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F,1
+metopimazine,C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4,1
+piperacetazine,C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1
+pipotiazine-palmitate,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4,1
+periciazine,C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N,1
+perimetazine,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C,1
+pipotiazine,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1
+codeine,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1
+Nalorphine,O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45,1
+heroin,CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35,1
+morphine,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35,1
+normorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O,1
+diacetylnalorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O,1
+norcodeine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC,1
+Levallorphan,Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1,1
+levorphanol,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34,1
+Dextromethorphan,COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1,1
+drotebanol,[C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC,1
+norlevorphanol,C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4,1
+dextrorphan,[C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4,1
+dimemorfan,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4,1
+Ketoprofen,CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2,1
+tolcapone,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O,0
+alozafone,C1=C(C(=CC=C1Cl)N(C(CN(C(CC#N)C)C)=O)C)C(C2=C(C=CC=C2)F)=O,1
+avizafone,[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N,1
+lorzafone,C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O,1
+dinazafone,C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O,1
+dulozafone,C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O,1
+ganciclovir,NC1=NC(=O)c2ncn(COC(CO)CO)c2N1,0
+Aciclovir,NC1=NC(=O)c2ncn(COCCO)c2N1,1
+acyclovir/aciclovir,C1=NC2=C([N]1COCCO)NC(=NC2=O)N,1
+buciclovir,[C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O,1
+valaciclovir,[C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C,1
+valganciclovir(RS790702),[C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C,1
+penciclovir,C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N,1
+Org4428,OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3,1
+Org32104,OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3,1
+Org32104,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O,1
+Org4428,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O,1
+7-K06,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C,1
+7-K10,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3,1
+beloxepin,[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O,1
+cefotaxime,[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3,1
+cefdaloxime,COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N\O)/c3csc(N)n3)C2=O)C(O)=O,0
+cefdinir,Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0
+cefetamet,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C)/c3csc(N)n3,0
+cefixime,Nc1scc(n1)\C(=N\OCC(O)=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0
+cefpodoxime,[Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\c3csc(N)n3)C2=O)C([O-])=O,0
+ceftizoxime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)/c3csc(N)n3,0
+M2L-663581,OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0
+MIL-663581,OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0
+33,CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C,1
+35,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,0
+L-663581,CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34,1
+Bis-hydroxylated-L-663581,c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl,0
+Mono-hydroxylated-L-663581,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl,0
+Midazolam,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,1
+1-hydroxymidazolam,OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,1
+4-hydroxymidazolam,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12,1
+midazolam maleate,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O,1
+climazolam,C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl,1
+midazolam(midazolammaleate),C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl,1
+Pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,1
+bufotenine,CN(C)CCc1c[nH]c2ccc(O)cc12,1
+oxitriptan,C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N,1
+psilocybine,C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O,1
+tryptophan(l-tryptophan),N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O,1
+etryptamine,C1=CC=CC2=C1C(=C[NH]2)CC(CC)N,1
+pergolide,CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34,1
+cabergoline,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H](C4)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C,1
+etisulergine,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C,1
+mesulergine,[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C,1
+terguride,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C,1
+delergotrile,[C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N,1
+2,Cc1csc(n1)N=C(N)N,1
+clomethiazole,Cc1ncsc1CCCl,1
+Famotidine,NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1,1
+Tiotidine,CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N,1
+Y-G16,n1c(scc1)CCN,1
+5-68,s1c(ncc1)CCN,1
+SB-222200,CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1,1
+SB-222200,c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2,1
+skb_a,c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1,1
+skb_c,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C,1
+skb-d,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O,0
+skb-e,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O,0
+flutazolam,C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F,1
+haloxazolam,C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F,1
+mexazolam,C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl,1
+cloxazolam,C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4,1
+oxazolam,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4,1
+aztreonam,C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1[S]([O-])(=O)=O,0
+carumonam,NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O,0
+gloximonam,CO/N=C(C(=O)N[C@H]1[C@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)/c2csc(N)n2,0
+oximonam,CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2,0
+tigemonam,CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O,0
+dihydrocodeine,COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1
+dihydromorphine,CN1CCC23C4CCC(O)C2Oc5c(O)ccc(CC14)c35,1
+hydromorphinol,[C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5,1
+methyldihydromorphine,[C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O,1
+desomorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O,1
+prednisone,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,0
+clobetasone,[C@@]23(F)[C@H]([C@H]1[C@@]([C@@]([C@H](C1)C)(O)C(=O)CCl)(CC2=O)C)CCC4=CC(=O)C=C[C@]34C,1
+clobetasone-butyrate,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O,1
+chloroprednisone,[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C,1
+meprednisone,[C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C,1
+Hydrochlorothiazide,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl,0
+hydroflumethiazide,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F,0
+Methyclothiazide,CN1C(CCl)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0
+Polythiazide,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0
+Trichlormethiazide,N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl,0
+thiothixene,CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1,1
+clopenthixol,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1,1
+flupentixol,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1
+clopenthixol/zuclopenthixol,C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4,1
+clotixamide(clotixamide),CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1,1
+phenobarbital,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,1
+difebarbamate,C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2,1
+febarbamate,C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2,1
+eterobarb,C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2,1
+mephobarbital(methylphenobarbital),C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2,1
+36,CN(CCC=C1c2ccccc2CCc2ccccc12)C,1
+amitriptyline,CN(C)CCC=C1c2ccccc2CCc3ccccc13,1
+nortriptyline,CNCCC=C1c2ccccc2CCc3ccccc13,1
+amitriptylinoxide,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-],1
+cotriptyline,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O,1
+SKF89124,CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC,1
+SKF101468,CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC,1
+SKF101468,C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O,1
+SKF89124,C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O,1
+ropinirole,C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC,1
+compound 34,O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1,0
+16,c1ccc(cc1)c1csc(n1)N=C(N)N,1
+17,c1ccc(cc1N)c1csc(n1)N=C(N)N,1
+19,CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N,0
+Y-G19,n1c(scc1c1ccccc1)CCN,0
+etomidate,CCOC(=O)c1cncn1C(C)c2ccccc2,1
+efetozole,C1=CC=CC=C1C(C)[N]2C=CN=C2C,1
+flutomidate,C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F,1
+metomidate,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(=O)OC,1
+propoxate,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O,1
+hyoscyamine,CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3,1
+atropine,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,0
+homatropine,CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3,0
+atromepine,C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C,1
+atropine(hyoscyamine),C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO,1
+fluoxetine,C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2,1
+nisoxetine,C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC,1
+seproxetine,NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1
+tomoxetine,[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC,1
+etiracetam(levetiracetam),C(C(N1C(CCC1)=O)C(N)=O)C,1
+oxiracetam,C(N1CC(O)CC1=O)C(N)=O,1
+piracetam,C(N1C(CCC1)=O)C(N)=O,1
+pramiracetam,C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O,1
+brosuximide,C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br,1
+fenimide,C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2,1
+phensuximide,C1=CC=CC=C1C2C(N(C)C(C2)=O)=O,1
+methsuximide(mesuximide),C2=C(C1(C(N(C)C(C1)=O)=O)C)C=CC=C2,1
+amineptine,C3=C2C([NH2+]CCCCCCC(O)=O)C1=CC=CC=C1CCC2=CC=C3.[Cl-],1
+cyheptamide,C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O,1
+oxitriptyline,CN(C)C(=O)COC2c1ccccc1CCc3ccccc23,1
+butriptyline,C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C,1
+allomethadione,C(N1C(C(C)OC1=O)=O)C=C,1
+dimethadione,CC1(C(NC(O1)=O)=O)C,1
+paramethadione,C(C)C1(C)C(=O)N(C(O1)=O)C,1
+trimethadione,CC1(C(N(C(O1)=O)C)=O)C,1
+algestone-acetonide,CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O,1
+halcinonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)CC1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CCl)=O,1
+rofleponide,[C@H]23[C@@]([C@@]1(O[C@@H](O[C@@H]1C2)CCC)C(=O)CO)(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C5=CC(=O)CC[C@]45C)C,1
+flurandrenolide(fludroxycortide),[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,1
+clindamycin,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O,0
+clindamycin-phosphate,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]2O,0
+lincomycin,CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,0
+mirincamycin,CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O,0
+cefazaflur,[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C([O-])=O,0
+cefivitril,Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C/C#N)C3=O)C(O)=O,0
+cefmetazole,CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0
+cefminox,CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0
+medazepam,CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13,1
+fletazepam,C1=C(Cl)C=CC2=C1C(=NCCN2CC(F)(F)F)C3=CC=CC=C3F,1
+metaclazepam,C1=C(Br)C=CC2=C1C(=NCC(N2C)COC)C3=CC=CC=C3Cl,1
+tuclazepam,C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C,1
+Thiopental,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0
+methitural,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC,1
+thiamylal,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C,1
+thiotetrabarbital,C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C,1
+fleroxacin,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O,0
+lomefloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0
+norfloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3,0
+pefloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,0
+cetirizine,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,0
+hydroxyzine,OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,1
+etodroxizine,C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O,1
+chlorcyclizine,C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl,1
+Alprazolam,Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,1
+Triazolam,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,1
+estazolam,Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1,1
+adinazolam,C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl,1
+thioridazine,CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,1
+Sulforidazine,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O,1
+mesoridazine,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O,1
+oxyridazine,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C,1
+erythromycin,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0
+berythromycin,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,0
+clarithromycin,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,0
+flurithromycin,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0
+pregnanolone,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,1
+acebrochol,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C,1
+ganaxolone,[C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C,1
+minaxolone,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@H]2N(C)C)CC[C@@H]4[C@@]3(C[C@H](OCC)[C@H](C4)O)C,1
+Phenoxymethylpenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O,0
+isopropicillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O,0
+phenethicillin,CC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0
+propicillin,CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0
+ornidazole,Cc1ncc(n1CC(O)CCl)[N+]([O-])=O,1
+Cimetidine,CN=C(NCCSCc1nc[nH]c1C)NC#N,0
+Metronidazole,Cc1ncc(n1CCO)[N+]([O-])=O,1
+tinidazole,C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-],1
+cefuroxime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3,1
+cefuracetime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)/c3occc3,0
+cefuroxime-axetil,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(C)=O)COC(N)=O)/c3occc3,0
+cefuroxime-pivoxetil,COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@@H]2[C@H](NC(=O)C(=N/OC)\c3occc3)C(=O)N12,0
+Org5222,Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1,1
+Org30526,Clc1cc2c(Oc3ccccc3C3CNCC32)cc1,1
+Org30526,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,1
+Org5222,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,1
+fentanyl,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3,1
+lofentanil,[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C,1
+carfentanil,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O,1
+ocfentanil,C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F,1
+alovudine,CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O,1
+floxuridine,OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O,0
+uridine,OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O,1
+zidovudine,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,0
+cloxacillin,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,1
+Oxacillin,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,0
+Flucloxacillin,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl,0
+dicloxacillin,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,0
+24,C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C,1
+compound 41,C1CCN(CC1)Cc1cc(OCCCO)ccc1,1
+24,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C,1
+26,C1CN(CCC1)Cc1cccc(c1)OCCCO,1
+Propanolol,[Cl].CC(C)NCC(O)COc1cccc2ccccc12,1
+propranolol,CC(C)NCC(O)COc1cccc2ccccc12,0
+napactadine,C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-],1
+naprodoxime,C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C,1
+ethotoin,C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O,1
+mephenytoin,C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2,1
+metetoin,C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC,1
+alpertine,C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1
+milipertine,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC,1
+oxypertine,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1
+oxaflozane,C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F,1
+phenmetrazine,C2=C(C1C(C)NCCO1)C=CC=C2,1
+phendimetrazine,[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C,1
+nortetrazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3,1
+menitrazepam,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3,1
+tetrazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3,1
+monometacrine,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC,1
+clomacran,C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C,1
+dimetacrine,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C,1
+metiapine,C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4,1
+quetiapine,C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4,1
+clothiapine(clotiapine),C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C,1
+girisopam,C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC,1
+tofisopam,C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC,1
+nerisopam,C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3,1
+ethomoxane,[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-],1
+butamoxane,C1=CC=CC2=C1OC(CNCCCC)CO2,1
+pentamoxane,CC(C)CCNCC2COc1ccccc1O2,1
+desciclovir,C1=NC(=NC2=C1N=C[N]2COCCO)N,1
+famciclovir,C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2,1
+rociclovir,C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2,1
+clofenciclan,C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl,1
+eticyclidine,C2=C(C1(CCCCC1)NCC)C=CC=C2,1
+tramadol,[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-],1
+butaclamol,[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-],1
+dexclamol,[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5,1
+taclamine,C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5,1
+benzaprinoxide,C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C,1
+cyclobenzaprine,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C,1
+intriptyline,CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23,1
+acetorphine,[C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6,1
+alletorphine,[C@@](O)(C5C6(OC)C2OC1=C(O)C=CC4=C1C23C(C(N(CC3)CC=C)C4)(C5)C=C6)(CCC)C,1
+etorphine,C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O,1
+acetaminosalol,C2=C(C(OC1=CC=C(C=C1)NC(C)=O)=O)C(=CC=C2)O,1
+benorilate,C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O,1
+salsalate(salsalic-acid),C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O,1
+theodrenaline,CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O,0
+fenetylline,[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-],1
+cafedrine,C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O,1
+rifametane,CCN(CC)C(C)=NN=Cc1c(O)c2c3C(=O)C4(C)OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc1c(O)c2c(O)c(C)c3O4,0
+rifamide,CCN(CC)C(=O)COc1cc2NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c2O)c1c4C3=O)/C,0
+rifamycin,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)cc(O)c4c3C2=O,0
+hetacillin,CC1(C)N[C@@H](C(=O)N1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4,0
+sarmoxicillin,COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,0
+sarpicillin,COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O,0
+fenoxazoline,CC(C)c1ccccc1OCC2=NCCN2,0
+tymazoline,CC(C)c1ccc(C)cc1OCC2=NCCN2,0
+fenmetozole,C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl,1
+felodipine,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,0
+nifedipine,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C,0
+nitrendipine,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C,0
+diproleandomycin,CCC(=O)O[C@H]1[C@@H](C)[C@@H](C)OC(=O)C(C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)C(C)C[C@@]4(CO4)C(=O)[C@@H]1C,0
+oleandomycin,COC1CC(OC(C)C1O)O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C,0
+troleandomycin,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C,0
+apicycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O,0
+guamecycline,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CC5)C(=N)N=C(N)N)C1=O,0
+pipacycline,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CCO)CC5)C1=O,0
+amdinocillinpivoxil,CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0
+bacmecillinam,CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0
+mecillinam,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O,0
+etaqualone,CCc1ccccc1N2C(=Nc3ccccc3C2=O)C,1
+mecloqualone,CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl,1
+methaqualone,Cc1ccccc1N2C(=Nc3ccccc3C2=O)C,1
+diphenhylhydantoin,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,1
+fosphenytoin,C1=CC=CC=C1C3(C2=CC=CC=C2)C(N(CO[P](O)(O)=O)C(N3)=O)=O,1
+phenytoin,C1=CC=CC=C1C3(C2=CC=CC=C2)NC(=O)NC3=O,1
+cyclazocine,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4,1
+bremazocine,[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC,1
+gemazocine,C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC,1
+clobazam,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,1
+Desmethylclobazam,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,1
+triflubazam,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O,1
+cartazolate,CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC,1
+etazolate,CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C,1
+tracazolate,C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC,1
+ciprofloxacin,OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,0
+sparfloxacin,C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O,0
+grepafloxacin,CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4,0
+BRL52537,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O,1
+BRL52656,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O,1
+BRL53087,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O,1
+pheniramine,CN(C)CCC(c1ccccc1)c2ccccn2,0
+doxylamine,CN(C)CCOC(C)(c1ccccc1)c2ccccn2,1
+doxylamine succinate,CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O,1
+zimelidine,CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2,1
+nomelidine,C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br,1
+zimeldine,C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br,1
+Cladribine,Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3,1
+Vidarabine,Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1
+ademetionine(adenosyl-methionine),[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C([O-])=O)N)C)O)O,1
+estradiol,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,0
+ethinylestradiol,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C,0
+mestranol,COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1,0
+Econazole,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,0
+Miconazole,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1,0
+miconazole,C1=C(C=CC(=C1Cl)COC(C[N]2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,1
+reserpine,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,1
+deserpidine,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,1
+chloroserpidine,[C@@H]36C2=C(C1=CC(=CC=C1[NH]2)Cl)CCN3C[C@H]5C[C@@H](OC(C4=CC(=C(C(=C4)OC)OC)OC)=O)[C@@H]([C@H]([C@H]5C6)C(OC)=O)OC,1
+pentazocine,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C,1
+tonazocine,[C@]1([C@]2(C3=C(C[C@@H]1N(CC2)C)C=CC(=C3)O)C)(CCC(=O)CCCCC)C,1
+metazocine,C1=CC(=CC2=C1CC3C(C2(CCN3C)C)C)O,1
+pemoline,NC1=NC(=O)C(O1)c2ccccc2,1
+fenozolone,C1=CC=CC=C1C2C(N=C(O2)NCC)=O,1
+thozalinone(tozalinone),C1=CC=CC=C1C2OC(=NC2=O)N(C)C,1
+9-OH Risperidone,OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O,1
+9-OH-risperidone,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,1
+Risperidone,CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,1
+Y-G 20,c1cccn2c1nc(c2)CCN,0
+1-47,NCCc1cn2c(n1)cccc2,0
+Y-G20,c1c(nc2n1cccc2)CCN,0
+maprotiline,CNCCCC12CCC(c3ccccc13)c4ccccc24,1
+benzoctamine,C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4,1
+levoprotiline(oxaprotiline),C13(C4=C(C(C2=C1C=CC=C2)CC3)C=CC=C4)C[C@H](CNC)O,1
+vinblastine,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1,1
+vincristine,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1,1
+vindesine,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(N)=O)C1,0
+Org13011,O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3,1
+Org13011,C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O,1
+7-K08,c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F,1
+cefamandole,Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O,1
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+ampyzine,CN(C)c1cnccn1,1
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+terfenadine,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0
+fexofenadine,CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0
+14,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],1
+15,c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C,1
+glutethimide,CCC1(CCC(=O)NC1=O)c2ccccc2,1
+aminoglutethimide,C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N,1
+doxepin,[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13,1
+cidoxepin,CN(C)CCC=C2c1ccccc1COc3ccccc23,1
+SB201708,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O,1
+SB204459,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,0
+RP60180,c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1,1
+apadoline,[C@H](N1C3=C(SC2=C1C=CC=C2)C=CC(=C3)C(=O)NCCC)(CN4CCCC4)C,1
+naltrexone,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,1
+conorphone(conorfone),[C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6,1
+loratadine,CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24,0
+loratadine,C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl,1
+chlorprothixene,CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13,1
+prothixene,C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C,1
+carbamazepine,NC(=O)N1c2ccccc2C=Cc3ccccc13,1
+depramine,C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C,1
+GR88377,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,1
+GR91272,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,1
+EMD60400,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,0
+ICI199441,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C,1
+Hexobarbital,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2,1
+cyclobarbital,C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C,1
+benzquinamide,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,1
+tolquinzole,C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O,1
+arecoline,COC(=O)C1=CCCN(C)C1,1
+milameline,CN1CC(=CCC1)\C=N\OC,1
+amantadine,[Cl-].NC12CC3CC(CC(C3)C1)C2.[H+],1
+memantine,CC12CC3(CC(C1)(CC(C2)C3)N)C,1
+acetozalamide,CC(=O)Nc1sc(nn1)[S](N)(=O)=O,1
+acetazolamide,CC(NC1=NN=C(S1)[S](N)(=O)=O)=O,1
+yohimbine,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0
+metoserpate,C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC,1
+carebastine,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,0
+Ebastine,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,0
+BRL52974,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O,0
+SB205605,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O,0
+Cyclopropane,C1CC1,1
+aliflurane,COC1(C(F)(F)C1(F)Cl)F,1
+Aminopyrine,CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O,1
+antipyrine,CN1N(C(=O)C=C1C)c2ccccc2,1
+Streptozotocin,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0
+oxanamide,O1CCCCC1C(=O)N,1
+Zalcitabine,NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2,1
+Cytarabine,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O,1
+Ticarcillin,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C([O-])=O)c3cscc3)C(=O)N2[C@H]1C([O-])=O,1
+temocillin,CO[C@]1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O,0
+Sulfamethoxazole,Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1,1
+sulfamethoxazole(tiabendazole),C1=CC(=CC=C1[S](NC2=NOC(=C2)C)(=O)=O)N,1
+Ranitidine,CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O,0
+22,c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-],1
+Streptomycin,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N,0
+dihydrostreptomycin,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N,0
+Icotidine,[Cl-].[Cl-].[Cl-].COc1cccnc1CCCCNC2=NC=C(Cc3ccc(C)nc3)C(=O)N2.[H+].[H+].[H+],0
+Temelastine,Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,0
+mequitazine,C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35,0
+mequitazine,C1=CC=CC2=C1SC5=C(N2CC3C4CCN(C3)CC4)C=CC=C5,1
+Propanthelinebromide,[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,0
+methantheline,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13,0
+Moclobemide,Clc1ccc(cc1)C(=O)NCCN2CCOCC2,1
+moclobemide,C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl,1
+Clonidine,Clc1cccc(Cl)c1NC2=NCCN2,1
+romifidine,C1=C(C(=C(C=C1)Br)NC2=NCCN2)F,1
+Meclofenamate,Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl,0
+Mefenamic_acid,Cc1cccc(Nc2ccccc2C(O)=O)c1C,0
+Meclocycline,CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O,0
+methacycline,CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0
+labetalol,CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O,0
+nylidrin,CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2,0
+indomethacin,COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3,0
+indomethacin(indometacin),C1=CC(=CC2=C1[N](C(=C2CC(O)=O)C)C(C3=CC=C(Cl)C=C3)=O)OC,1
+Ipratropiumbromide,[Br-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,0
+atropine-oxide,C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO,1
+tranylcypromine,[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+],1
+milnacipran,[C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-],1
+tetrabenzine,COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC,1
+tetrabenazine(tetrabenzine),C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC,1
+tacrine,Nc1c2CCCCc2nc3ccccc13,1
+velnacrine,C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N,1
+Buprenorphine,c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O,1
+diprenorphine,[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7,1
+quazepam,Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23,1
+sulazepam,C1=C(Cl)C=CC2=C1C(=NCC(=S)N2C)C3=CC=CC=C3,1
+protriptyline,CNCCCC1c2ccccc2C=Cc3ccccc13,1
+citenamide,C1=CC=CC3=C1C(C2=C(C=CC=C2)C=C3)C(N)=O,1
+Digitoxin,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4,0
+Digoxin,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4,0
+dicumarol,OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1,0
+neodicoumarol,CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O,0
+coumarin,O=C1Oc2ccccc2C=C1,0
+hymecromone,CC1=CC(=O)Oc2cc(O)ccc12,0
+Trimetrexate,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0
+trimetrexate,C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N,1
+prazepam,Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1,1
+flutoprazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F,1
+pipamperone,NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3,1
+propyperone,C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F,1
+pimozide,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5,1
+clopimozide,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34)c5ccc(F)cc5,1
+Cortisone,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,0
+cortisone-acetate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)C(C3)=O)CC[C@@]4(C(COC(C)=O)=O)O)C,1
+physostigmine,CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1,1
+eptastigmine,[C@@]12(C3=C(N(C)[C@H]1N(C)CC2)C=CC(=C3)OC(NCCCCCCC)=O)C,1
+perlapine,CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24,1
+fluperlapine,C1=CC=CC3=C1C(=NC2=C(C=CC(=C2)F)C3)N4CCN(C)CC4,1
+Cefazolin,[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1,0
+ceftezole,OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N12)CSc4scnn4,0
+Org34167,NC(CC=C)c1ccccc1c2noc3c2cccc3,1
+Org34167,c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2,1
+cefoxitin,CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O,1
+cephalothin,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O,0
+SB204457,c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC,1
+Colchicine,COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O,0
+compound 42,N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1,1
+27,C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1,1
+Bretyliumtosilate,c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2,1
+Albendazole,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1
+compound 32,[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O,1
+compound 31,[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O,1
+compound 45,N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1,1
+30,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2,1
+carbamazepine-10,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,1
+Carbamazepineepoxide,NC(=O)N1c2ccccc2C3OC3c4ccccc14,1
+compound 43,N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1,1
+28,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,1
+sertraline,[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+],1
+tametraline,CNC2CCC(c1ccccc1)c3ccccc23,1
+Quinidine,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,1
+Quinine,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,0
+RO19-4603,CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C,1
+RO19-4603,CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O,1
+compound 40,c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1,1
+25,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1,1
+Org12692,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,1
+Org12962,C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F,1
+nadolol,CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12,1
+lometraline,C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl,1
+SKF-93619,c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1,0
+4,c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O,0
+BRL53080,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,1
+loperamide,CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,0
+alfentanil,CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O,1
+brifentanil,[C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C,1
+24959,C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O,1
+Saquinavir,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4,0
+diltiazem,COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O,1
+thiazesim(tiazesim),C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C,1
+tofisoline,C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC,1
+mesocarb,[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C,1
+licostinel,C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl,1
+zometapine,C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl,1
+zomebazam,C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3,1
+zaleplon,C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC,1
+valperinol,[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O,1
+tropapride,[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4,1
+trepipam(trimopam),[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3,1
+toprilidine,C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C,1
+tolboxane,C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C,1
+tiletamine,C1=C(SC=C1)C2(C(CCCC2)=O)NCC,1
+tienopramine,C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C,1
+teniloxazine,C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O,1
+tenilapine,C3=C2C(=NC1=CSC=C1C(/C2=CS3)=C/C#N)N4CCN(C)CC4,1
+supidimide,C1=CC=CC3=C1C(N(C2C(NCCC2)=O)[S]3(=O)=O)=O,1
+spiroxatrine,C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5,1
+spiclamine,[C@@H]3(C1=CC=C(Cl)C=C1)[C@H]2CC[C@@H](C2)C34CCC(=N4)N5CCOCC5,1
+sipatrigine,C3=C(C2=C(N=C(N1CCN(C)CC1)N=C2)N)C(=C(C=C3Cl)Cl)Cl,1
+setoperone,C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F,1
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+rufinamide,C1=C(C(N)=O)N=N[N]1CC2=C(C=CC=C2F)F,1
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+tampramine,CN(C)CCCN2c1ccccc1C(=Nc3cccnc23)c4ccccc4,1
+tamolarizine,C4=C(C(N2CCN(CC(C1=CC=C(C(=C1)OC)OC)O)CC2)C3=CC=CC=C3)C=CC=C4,1
+tameridone,C1=NC5=C([N]1CCN4CCC(C2=C[NH]C3=C2C=CC=C3)CC4)C(N(C)C(N5C)=O)=O,1
+taltrimide,C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O,1
+talsupram,C1=CC=CC3=C1C(C2=CC=CC=C2)(SC3(C)C)CCCNC,1
+taglutimide(biglumide),O=C3C1C(C2CCC1C2)C(=O)N3C4C(NC(=O)CC4)=O,1
+suritozole,C1=C(C=CC=C1C2=NN(C)C(N2C)=S)F,1
+sunepitron,O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1,1
+sulthiame(sultiame),C1=CC(=CC=C1N2[S](CCCC2)(=O)=O)[S](N)(=O)=O,1
+suclofenide,C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl,1
+stiripentol,C1=C2C(=CC=C1\C=C\C(C(C)(C)C)O)OCO2,1
+stacofylline,C(C1=NC2=C([N]1C)C(N(C)C(N2C)=O)=O)CCN3CCN(C(N(CC)CC)=O)CC3,1
+spiroxepin,C1=CC=CC2=C1C4(C3=C(OC2)C=CC=C3)OC(CN(C)C)CO4,1
+spirilene,C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4,1
+spiramide,C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4,1
+spiradoline,[C@]24(C[C@@H]([C@@H](N(C(CC1=CC(=C(Cl)C=C1)Cl)=O)C)CC2)N3CCCC3)CCCO4,1
+soretolide,C1=CC=C(C(=C1C)C(NC2=NOC(=C2)C)=O)C,1
+sibutramine,C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl,1
+sibopirdine,C1=CC=NC2=C1C(C3=C2N=CC=C3)(CC4=CC=NC=C4)CC5=CN=CC=C5.O,1
+setiptiline,C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4,1
+sertindole,C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5,1
+savoxepin,N#Cc5ccc4Oc1ccccc1C2=C(CCN(CC2)CC3CCCC3)c4c5,1
+salicin,[C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO,1
+sabcomeline,CON=C(C#N)C1CN2CCC1CC2,1
+roxoperone,C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F,1
+romergoline,[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5,1
+rolipram,C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3,1
+rolicyprine,C3=C(C2C(NC(=O)C1NC(CC1)=O)C2)C=CC=C3,1
+rofelodine,C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3,1
+robalzotan,[C@@H]3(N(C1CCC1)C2CCC2)CC4=C(OC3)C(=CC=C4C(=O)N)F,1
+ripazepam,C1=CC=CC=C1C2=NCC(NC3=C2[N](N=C3C)CC)=O,1
+rimcazole,CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4,1
+rilmazafone,C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O,1
+ricasetron,C3(NC(N1C2=C(C(C)(C)C1)C=CC=C2)=O)C[C@@H]4N(C)[C@H](C3)CC4,1
+retigabine,C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F,1
+remifentanil,C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O,1
+reclazepam,C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl,1
+rasagiline,[C@@H]1(C2=C(CC1)C=CC=C2)NCC#C,1
+ramciclane,C1=CC=CC=C1CC2(C3(C(C)(C)C(C2)CC3)C)OCCN(C)C,1
+quinagolide,C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O,1
+quilostigmine,[C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C,1
+pyritinol,C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C,1
+pyridarone,C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3,1
+proxorphan,Oc5ccc4CC2C1CCOCC1(CCN2CC3CC3)c4c5,1
+propizepine,C1=CC=CC2=C1N(C(C3=C(N2)N=CC=C3)=O)CC(N(C)C)C,1
+pridefine,[H+].C3=C(C(=C1CCN(C1)CC)C2=CC=CC=C2)C=CC=C3.[Cl-],1
+pregnenolone-succinate,C(C(OC4CC3=CCC2C1C(C(CC1)C(C)=O)(CCC2C3(CC4)C)C)=O)CC(O)=O,1
+prazitone,C1=CC=CC=C1C3(CC2CCCCN2)C(NC(=O)NC3=O)=O,1
+pirlindole,[N]14C3=C(C2=C1C=CC(=C2)C)CCCC3NCC4.[H+].[Cl-],1
+piritramide,C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N,1
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+pirandamine,C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C,1
+piquindone,[C@H]12C(C3=C(C[C@@H]1CCN(C2)C)[NH]C(=C3CC)C)=O,1
+pipofezine,C2=C(N1CCN(C)CC1)N=NC3=C2N(C4=C(O3)C=CC=C4)C,1
+piperilate(pipethanate),C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3,1
+pipequaline,C2=C(C1=CC=CC=C1)N=C4C(=C2CCC3CCNCC3)C=CC=C4,1
+pidolacetamol,[C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2,1
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+phetharbital,C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O,1
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+perospirone,[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O,1
+perafensine,C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4,1
+pentiapine,CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34,1
+penthrichloral,C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O,1
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+pazinaclone,C1=CC=CC2=C1C(N(C2=O)C3=NC4=C(C=C3)C=CC(=N4)Cl)CC(=O)N6CCC5(OCCO5)CC6,1
+paroxetine,[C@@H]3([C@H](COC1=CC=C2C(=C1)OCO2)CNCC3)C4=CC=C(C=C4)F,1
+paraldehyde,CC1OC(C)OC(O1)C,1
+panuramine,C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4,1
+pancopride,C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4,1
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+oxisopred,[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C,1
+oxifentorex,C1=CC=CC=C1C[N+](C(CC2=CC=CC=C2)C)(C)[O-],1
+omiloxetine,[C@H]2([C@H](CN(CC(C1=CC=C(F)C=C1)=O)CC2)COC4=CC3=C(OCO3)C=C4)C5=CC=C(F)C=C5,1
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+ocinaplon,C1=N[N]3C(=C1C(C2=NC=CC=C2)=O)N=CC=C3C4=CC=NC=C4,1
+ocaperidone,C1=CC(=CC2=C1C(=NO2)C5CCN(CCC3=C(N=C4N(C3=O)C=CC=C4C)C)CC5)F,1
+nuclotixene,C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C\C4C5CCN(C4)CC5,1
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+noscapine,[C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O,1
+nonapyrimine,C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC,1
+nivazol(nivacortol),[C@H]12C([C@@](O)(CC1)C#C)(CC[C@H]3C2CCC4=CC5=C(CC34C)C=N[N]5C6=CC=C(F)C=C6)C,1
+nitrafudam,NC(=N)c1ccc(o1)c2ccccc2N(=O)=O,1
+nicopholine,C1=CC=NC=C1C(N2CCOCC2)=O,1
+nicomorphine,[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7,1
+nicocortonide,[C@]125OC(O[C@@]([C@]1(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)(CC5)C(=O)COC(=O)C6=CC=NC=C6)\C=C/C,1
+niaprazine,C1=CC(=CC=C1N3CCN(CCC(NC(C2=CC=CN=C2)=O)C)CC3)F,1
+nialamide,C1=CN=CC=C1C(NNCCC(NCC2=CC=CC=C2)=O)=O,1
+neflumozide,Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5,1
+nefiracetam,C1=CC=C(C(=C1C)NC(CN2C(CCC2)=O)=O)C,1
+nefazodone,[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-],1
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+nalmefene,[C@@]126C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=C)O)N(CC5CC5)CC6,1
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+naflocort,[C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O,1
+nafimidone,C2=C(C(C[N]1C=CN=C1)=O)C=CC3=CC=CC=C23,1
+nabilone,[C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C,1
+nabazenil,C1=C(C(C(CCCCC)C)C)C=C(C2=C1OC(C3=C2CC(C)CC3)(C)C)OC(CCCN4CCCCCC4)=O,1
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+moxiraprine,C(N1CCOCC1)CNC2=NNC(C=C2C)=C3C=CC(=O)C=C3,1
+moxadolen,[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3,1
+mosapramine,C1=C(Cl)C=CC5=C1N(CCCN4CCC3(N2C(CCCC2)NC3=O)CC4)C6=C(CC5)C=CC=C6,1
+morsuximide,C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3,1
+mirisetron,[C@@H]45N([C@@H](CC(NC(=O)C1=CN(C2=C(C1=O)C=CC=C2)C3CCCCC3)C4)CC5)C,1
+midaflur,C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N,1
+metralindole,C1=C(OC)C=CC2=C1C4=C3[N]2CCN(C3=NCC4)C,1
+metoxepin,C1=C(OC)C=CC3=C1C(=CC2=C(C=CC=C2)O3)N4CCN(C)CC4,1
+metofenazate,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCOC(C4=CC(=C(OC)C(=C4)OC)OC)=O)CC5,1
+methapyrilene,C2=C(N(CC1=CC=CS1)CCN(C)C)N=CC=C2,1
+meprotixol,C1=C(OC)C=CC3=C1C(C2=C(C=CC=C2)S3)(CCCN(C)C)O,1
+mazipredone,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(CN5CCN(C)CC5)=O)O)C,1
+mazindol,C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O,1
+lufuradom,C1=CC(=CC2=C1C(=NCC(N2C)CNC(C3=COC=C3)=O)C4=CC=CC=C4)F,1
+losigamone,C2=C(C(C1C(=CC(O1)=O)OC)O)C(=CC=C2)Cl,1
+lortalamine,[C@@]123OC4=C(C(C1CN(CC2)C)CC(=O)N3)C=C(Cl)C=C4,1
+lorpiprazole,[C@H]23C1=NN=C([N]1C[C@H]2CCC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F,1
+loprazolam,C1=CC(=CC4=C1N2C(=NC(/C2=O)=C\N3CCN(C)CC3)CN=C4C5=C(C=CC=C5)Cl)[N+](=O)[O-],1
+lopirazepam,C3=C(C1=NC(C(=O)NC2=C1N=C(Cl)C=C2)O)C(=CC=C3)Cl,1
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+lisuride,[C@@H]14C(=C[C@H](NC(N(CC)CC)=O)CN1C)C2=CC=CC3=C2C(=C[NH]3)C4,1
+linopirdine,C1=CC=CC2=C1C(C(N2C3=CC=CC=C3)=O)(CC4=CC=NC=C4)CC5=CC=NC=C5,1
+levophenacylmorphan,C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5,1
+lesopitron,C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3,1
+ketazolam,C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2C)C(C=C(O3)C)=O)C4=CC=CC=C4,1
+ketazocine,[C@H]12N(CC[C@](C1C)(C3=C(C2=O)C=CC(=C3)O)C)CC4CC4,1
+isocarboxazid,C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O,1
+ipsapirone,[H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-],1
+indriline,C1=CC=CC3=C1C(C2=CC=CC=C2)(C=C3)CCN(C)C,1
+indeloxazine,C2=C(C1=C(C=CC1)C=C2)OCC3CNCCO3,1
+indatraline,[C@@H]2(C1=CC=CC=C1[C@H](NC)C2)C3=CC=C(Cl)C(=C3)Cl.[H+].[Cl-],1
+imidoline,C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl,1
+imiclopazine,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCN4C(N(C)CC4)=O)CC5,1
+iloperidone,C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F,1
+ilepcimide,C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3,1
+ifoxetine,[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O,1
+iclazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CCOCC3CC3)=O)C4=CC=CC=C4,1
+hydroxindasol,C1=C(O)C=CC2=C1C(=C(C)[N]2CC3=CC=C(OC)C=C3)CCN,1
+hydrocortisone-valerate,CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45,1
+homopipramol,C3=C2N(C1=CC=CC=C1C=CC2=CC=C3)CCCN4C=CN(CC=C4)CCO,1
+halopemide,C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl,1
+gevotroline,C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCCC4=CN=CC=C4,1
+gepirone,[H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-],1
+gedocarnil,C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O,1
+gaboxadol,O=C2C1=C(CNCC1)ON2,1
+fursultiamine,C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C,1
+furomazine,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C4C(OCC4)=O)(O)CC5,1
+fosfomycin,[C@@H]1([P](O)(O)=O)[C@H](C)O1,1
+fosenazide,C1=CC=CC=C1[P](C2=CC=CC=C2)(CC(NN)=O)=O,1
+folic-acid,[C@H](NC(C3=CC=C(NCC1=NC2=C(N=C1)NC(=NC2=O)N)C=C3)=O)(CCC(O)=O)C(O)=O,1
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+flutizenol,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(SC=C2)S3)CCCN4CCN(CCO)CC4,1
+fluspirilene,C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5,1
+fluotracen,[C@@H]1(C3=C([C@H](C2=C1C=CC=C2)C)C=CC(=C3)C(F)(F)F)CCCN(C)C,1
+flubepride,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O,1
+fipexide,C1=C4C(=CC(=C1)CN3CCN(C(COC2=CC=C(Cl)C=C2)=O)CC3)OCO4,1
+fepitrizol,C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO,1
+fenobam,C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl,1
+fenmetramide,C1=CC=CC=C1C2C(NC(=O)CO2)C,1
+fenharmane,C4=C3[NH]C1=C(CCNC1CC2=CC=CC=C2)C3=CC=C4,1
+fencamfamin,C3=C(C1C(NCC)C2CC1CC2)C=CC=C3,1
+fenbutrazate,C3=C(C1C(N(CCO1)CCOC(C(C2=CC=CC=C2)CC)=O)C)C=CC=C3,1
+fenaperone,C1=CC(=CC=C1C(CCCN3CCN(C(OC2CCCCC2)=O)CC3)=O)F,1
+femoxetine,C3=C(C2C(COC1=CC=C(OC)C=C1)CN(C)CC2)C=CC=C3,1
+fasoracetam,[C@H]1(NC(=O)CC1)C(=O)N2CCCCC2,1
+fasiplon,C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C3=NOC(=N3)C,1
+fantridone,C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3,1
+etoxadrol,C3=C(C2(OC(C1CCCCN1)CO2)CC)C=CC=C3,1
+etoperidone,C1=C(C=CC=C1N3CCN(CCCN2C(N(C(=N2)CC)CC)=O)CC3)Cl,1
+etifoxine,[H+].C2=C1C(OC(=NC1=CC=C2Cl)NCC)(C3=CC=CC=C3)C.[Cl-],1
+etazepine,C1=CC=CC2=C1C(C3=C(N(C)C2=O)C=CC=C3)OCC,1
+etasuline,C1=C(Cl)C=CC3=C1C(C2=CC=CC=C2)SC(=N3)NCC,1
+erizepine,C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)N3C)CCN(CC4)C,1
+enilospirone,C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl,1
+endomide,[C@@H]1([C@@H]([C@H]2C=C[C@@H]1C2)C(N(CC)CC)=O)C(N(CC)CC)=O,1
+encyprate,C1=CC=CC=C1CN(C2CC2)C(OCC)=O,1
+enciprazine,C3=C(N2CCN(CC(COC1=CC(=C(OC)C(=C1)OC)OC)O)CC2)C(=CC=C3)OC,1
+eltoprazine,C1=C(C2=C(C=C1)OCCO2)N3CCNCC3,1