Datasetpublic
HR-machine/BBBP

sourceHugging Faceupdated 2y agoView on Hugging Face
0likes11downloads
train_data.csv1642 linesDownload Raw Back to root
1name,smiles,p_np2Terbutylchlorambucil,C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl,13Dexamfetamine,C[C@H](N)Cc1ccccc1,14thiamphenicol,C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl,15mexiletine,CC(N)COc1c(C)cccc1C,1638480,c1(ccccc1)CC,17Bacitracin,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O,18celiprolol,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O,19acetaminophen,CC(=O)Nc1ccc(O)cc1,110acetylsalicylate,CC(=O)Oc1ccccc1C(O)=O,011carbidopa,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O,012chlorambucil,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,013phenelzine sulfate,NNCCc1ccccc1.O[S](O)(=O)=O,114phenprobamate,NC(=O)OCCCc1ccccc1,115Norepinephrine,NCC(O)c1ccc(O)c(O)c1,016chloramphenicol,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,017chlorpropamide,CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1,018clofibrate,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,019clofibric acid,CC(C)(Oc1ccc(Cl)cc1)C(O)=O,020procaine,CCN(CC)CCOC(=O)c1ccc(N)cc1,121propofol,CC(C)c1cccc(C(C)C)c1O,122dopamine,NCCc1ccc(O)c(O)c1,023Ephedrine,CN[C@@H](C)[C@H](O)c1ccccc1,024epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,025Ethacrynic acid,CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl,026guanabenz,NC(N)=N\N=C\c1c(Cl)cccc1Cl,027ibuprofen,CC(C)Cc1ccc(cc1)C(C)C(O)=O,028Metaraminol,C[C@H](N)[C@H](O)c1cccc(O)c1,029Isoproterenol,CC(C)NCC(O)c1ccc(O)c(O)c1,030levodopa,N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O,031Metoprolol,COCCc1ccc(OCC(O)CNC(C)C)cc1,132melphalan,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O,033methyldopa,C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O,034Sodiumamidotrizoate,[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I,035Sotalol,CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1,136norfenefrine,NCC(O)c1cccc(O)c1,037phenacetin,CCOc1ccc(NC(C)=O)cc1,038probenecid,CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O,039salicylic acid,OC(=O)c1ccccc1O,040Atenolol,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,041Benzene,c1ccccc1,142tolbutamide,CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1,043amphetamine,CC(N)Cc1ccccc1,144Ethylbenzene,CCc1ccccc1,145benzocaine,CCOC(=O)c1ccc(N)cc1,146bupropion,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,147buramate,OCCOC(=O)NCc1ccccc1,148Salicyluricacid,OC(=O)CNC(=O)c1ccccc1O,149Toluene,Cc1ccccc1,150m-Xylene,Cc1cccc(C)c1,151DMT,COC(=O)c1ccc(cc1)C(=O)OC,152o-Xylene,Cc1ccccc1C,153p-Xylene,Cc1ccc(C)cc1,154Tertbutylchlorambucil,c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl,155salbutamol,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,056hydroxyphenamate,CCC(O)(COC(N)=O)c1ccccc1,157lidocaine,CCN(CC)CC(=O)Nc1c(C)cccc1C,158meclofenoxate,CN(C)CCOC(=O)COc1ccc(Cl)cc1,159Acebutolol,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,160mescaline,COc1cc(CCN)cc(OC)c1OC,161methamphetamine,CN[C@@H](C)Cc1ccccc1,162methocarbamol,COc1ccccc1OCC(O)COC(N)=O,163Aminosalicylicacid,Nc1ccc(C(O)=O)c(O)c1,064adrenaline,CNCC(O)c1ccc(O)c(O)c1,065benserazide,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,066carbuterol,CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1,067dipivefrin,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,068etilefrine,CCNCC(O)c1cccc(O)c1,069hydroxyamphetamine,CC(Cc1ccccc1)NO,070hydroxyephedrine,CNC(C)C(O)c1ccc(O)cc1,071methoxyphedrine,CNC(C)C(=O)c1ccc(OC)cc1,072pivenfrine,CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1,073alaproclate,C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl,174aspirin,C1=CC=CC(=C1C(O)=O)OC(C)=O,175beclamide,C1=CC=CC=C1CNC(CCCl)=O,176benzyl-alcohol,C(C1=CC=CC=C1)O,177brosotamide,C1=C(C(=C(C=C1Br)C)O)C(N)=O,178butacetin,C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C,179caproxamine,C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N,180carfimate,C1=C(C(OC(N)=O)C#C)C=CC=C1,181carzenide,C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O,182cathinone,[C@@H](C(C1=CC=CC=C1)=O)(C)N,183cetophenicol/cetofenicol,C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C,184clorgiline,C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C,185decimemide,C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC,186diclometide,C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl,187dimethylamphetamine(dimethamphetamine),CN(C(C)CC1=CC=CC=C1)C,188embutramide,C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC,189felbamate,C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1,190fenpentadiol,C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl,191flerobuterol,C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F,192florfenicol,[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O,193flubanilate,CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F,194fluoresone,C1=CC(=CC=C1[S](CC)(=O)=O)F,195fluvoxamine,C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O,196iproclozide,C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl,197mebanazine,C1=CC=CC=C1C(NN)C,198mefexamide,[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-],199metacetamol,C1=C(C=CC=C1O)NC(C)=O,1100metaglycodol,C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl,1101pargyline,C1=CC=CC=C1CN(CC#C)C,1102phenacemide,C1=CC=CC=C1CC(NC(N)=O)=O,1103pheneturide,C1=CC=CC=C1C(C(NC(N)=O)=O)CC,1104phenoxypropazine(fenoxypropazine),C1=C(OCC(NN)C)C=CC=C1,1105procarbazine,C1=CC(=CC=C1C(NC(C)C)=O)CNNC,1106propacetamol,C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O,1107propofol,C1=CC=C(C(=C1C(C)C)O)C(C)C,1108rivastigmine,[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C,1109salicylamide,C(C1=CC=CC=C1O)(=O)N,1110selegiline,[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C,1111sumacetamol,[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC,1112toloxychlorinol,C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C,1113tricetamide,C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC,1114zafuleptine,C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F,1115aletamine(alfetamine),C1=C(CC(CC=C)N)C=CC=C1,1116amiflamine,[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C,1117bromamid,C1=CC(=CC=C1NCCC(N(C)C)=O)Br,1118bromopride,C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N,1119carbenzide,C1=CC=CC=C1C(NNC(OCC)=O)C,1120cericlamine,[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-],1121chlorphenesin-carbamate,C1=CC(=CC=C1OCC(COC(N)=O)O)Cl,1122cinromide,C1=C(C=CC=C1Br)\C=C\C(NCC)=O,1123cintriamide(cintramide),C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC,1124clofexamide,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl,1125clovoxamine,C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl,1126fenaclon,C1=CC=CC=C1CCNC(CCCl)=O,1127guanoxyfen,NC(=N)NCCCOc1ccccc1,1128levodopa,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N,1129metamfepramone,C1=CC=CC(=C1)C(=O)C(C)N(C)C,1130mofegiline,C1=C(CC\C(CN)=C/F)C=CC(=C1)F,1131paracetamol(acetaminophen),N(C(=O)C)C1=CC=C(O)C=C1,1132parapropamol,C1=C(NC(CC)=O)C=CC(=C1)O,1133phenaglycodol,C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl,1134phenelzine,[Cl].C1=CC=CC=C1CCNN,1135pheniprazine,C1=CC=CC=C1CC(NN)C,1136tiapride,C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC,1137triclacetamol,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O,1138azidamfenicol,[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-],113918,C(Cl)Cl,11402-Methylpentane,CCCC(C)C,1141"""1,1,1-Trifluro-2-chloroethane""",ClCC(F)(F)F,1142Foscarnetsodium,[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O,1143Trometamol,NC(CO)(CO)CO,0144Urea,NC(N)=O,1145Azelaicacid,OC(=O)CCCCCCCC(O)=O,0146Bethanechol,[Cl-].CC(C[N+](C)(C)C)OC(N)=O,0147Busulfan,C[S](=O)(=O)OCCCCO[S](C)(=O)=O,1148tybamate,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,1149valproicacid,CCCC(CCC)C(O)=O,1150Hydroxycarbamide,NC(=O)NO,1151BCNU,ClCCNC(=O)N(CCCl)N=O,1152mannitol,OCC(O)C(O)C(O)C(O)CO,0153Sevoflurane,FCOC(C(F)(F)F)C(F)(F)F,1154Mesna,[Na+].[O-][S](=O)(=O)CCS,0155111-trichloroethane,CC(Cl)(Cl)Cl,1156111-trifluoro-2-chloroethane,C(CCl)(F)(F)F,11572-methylpropanol,CC(C)CO,1158"""2,2-dimethylbutane""",CCC(C)(C)C,11593-methylhexane,CCCC(C)CC,11603-methylpentane,CCC(C)CC,1161Butanone,CCC(C)=O,1162Dichloromethane,ClCCl,1163Diethylether,CCOCC,1164Divinylether,C=COC=C,1165Enflurane,FC(F)OC(F)(F)C(F)Cl,1166Ethanol,CCO,1167Fluroxene,FC(F)(F)COC=C,1168Halothane,FC(F)(F)C(Cl)Br,1169Heptane,CCCCCCC,1170Hexane,CCCCCC,1171Isoflurane,FC(F)OC(Cl)C(F)(F)F,1172Methoxyflurane,COC(F)(F)C(Cl)Cl,1173capuride,CCC(C)C(CC)C(=O)NC(N)=O,1174Pentane,CCCCC,1175Propanol,CCCO,1176Propanone,CC(C)=O,1177chloralhydrate,OC(O)C(Cl)(Cl)Cl,1178choline,C[N+](C)(C)CCO,1179Teflurane,FC(Br)C(F)(F)F,1180deanol,CN(C)CCO,1181Trichloroethylene,ClC=C(Cl)Cl,1182Trichloromethane,ClC(Cl)Cl,11832-propanol,CC(C)O,1184ectylurea,CC\C(=C/C)C(=O)NC(N)=O,1185emylcamate,CCC(C)(CC)OC(N)=O,1186ethchlorvynol,CCC(O)(\C=C\Cl)C#C,1187meprobamate,CCCC(C)(COC(N)=O)COC(N)=O,1188Amifostine,NCCCNCCS[P](O)(O)=O,0189methylpentynol,CCC(C)(O)C#C,1190Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,1191Ethambutol,CC[C@@H](CO)NCCN[C@@H](CC)CO,0192cryofluorane,ClC(C(F)(F)Cl)(F)F,1193acecarbromal,C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C,1194aceglutamide,C(C(NC(C)=O)C(O)=O)CC(N)=O,1195amylene-hydrate,C(C(C)(C)O)C,1196bisorcic,[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O,1197bromisoval,CC(C(C(NC(N)=O)=O)Br)C,1198bromoform,C(Br)(Br)Br,1199butoctamide,C(C(CCCC)CC)NC(CC(C)O)=O,1200chlorhexadol/chloralodol,C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O,1201chloroform,C(Cl)(Cl)Cl,1202clorethate/cloretate,C(C(Cl)(Cl)Cl)OC(OCC(Cl)(Cl)Cl)=O,1203crotetamide,C(C(N(C(\C=C\C)=O)CC)C(N(C)C)=O)C,1204ethylene(ethene),C(C)Cl,1205ethyl-loflazepate,C=C,1206hopantenic-acid,[C@H](C(NCCCC(O)=O)=O)(C(CO)(C)C)O,1207ibrotamide,C(C(C(C)C)(C(N)=O)Br)C,1208mebutamate,C(C(C(CC)C)(COC(N)=O)C)OC(N)=O,1209mecloralurea,CNC(NC(C(Cl)(Cl)Cl)O)=O,1210milacemide,C(NCC(N)=O)CCCC,1211nisobamate,C(C(COC(N)=O)(C(CC)C)C)OC(NC(C)C)=O,1212norflurane,C(C(F)(F)F)F,1213octamoxin,C(C(NN)C)CCCCC,1214pentabamate,CC(C(C(OC(N)=O)C)C)OC(N)=O,1215petrichloral,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,1216pivagabine,C(NC(C(C)(C)C)=O)CCC(O)=O,1217pregabalin,[C@@H](CC(=O)O)(CC(C)C)CN,1218propanidid,[CH2-][CH-]C,1219sulfonmethane,C([S](C(C)(C)[S](=O)(=O)CC)(=O)=O)C,1220tribromoethanol,BrCC(O)(Br)Br,1221triclofos,O=[P](O)(OCC(Cl)(Cl)Cl)O,1222urethane,NC(=O)OCC,1223valdipromide,C(C(C(N)=O)(CCC)CCC)CC,1224valproatepivoxil,C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC,1225vigabatrin,C(C(C=C)N)CC(O)=O,1226vinyl-ether,C(=C)OC=C,1227carbocloral,C(OC(NC(C(Cl)(Cl)Cl)O)=O)C,1228carbromal,C(C(C(NC(N)=O)=O)(CC)Br)C,1229chlorobutanol,ClC(CCC)O,1230cropropamide,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C,1231desflurane,O(C(C(F)(F)F)F)C(F)F,1232roflurane,COC(C(F)Br)(F)F,1233sulfonethylmethane,C(C([S](CC)(=O)=O)([S](CC)(=O)=O)C)C,1234valdetamide,C(C(C(N)=O)(CC)CC)C=C,1235valnoctamide,C(C(C(CC)C)C(N)=O)C,1236valpromide,C(C(CCC)C(N)=O)CC,1237nitrous-oxide,[N+](=[N-])=O,1238Betamethasone,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,0239Methylprednisolone,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=C14,0240prednisolone,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,0241Triamcinolone,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,0242alclometasone-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,1243amelometasone,[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,1244beclomethasone/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,1245betamethasone-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,1246clocortolone,[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1247clocortolone-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,1248clocortolone-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,1249cloticasone(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,1250cormetasone,CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1251deprodone,CC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C,1252descinolone(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,1253desoximetasone,[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,1254dichlorisone,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1255dichlorisone-acetate,[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1256diflucortolone,[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C,1257diflucortolone-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,1258endrysone(endrisone),CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34,1259fluocortin,CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1260fluocortolone-caproate,CCCCCC(=O)OCC(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C,1261fluorometholone-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,1262fluticasone,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF,1263fluticasone-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,1264halocortolone,[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,1265halopredone(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,1266isoflupredone,C(C(C1(CCC2C4C(C(CC12C)O)(F)C3(C=CC(C=C3CC4)=O)C)O)=O)O,1267isoflupredone-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,1268loteprednol(loteprednol-etabonate),CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl,1269meclorisone(meclorisone-dibutyrate),[C@@]23(Cl)C(C1C([C@](O)([C@@H](C1)C)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C,1270methylprednisolone21hemisuccinate(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,1271mometasone(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,1272paramethasone-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,1273prednicarbate,[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,1274prednisolamate,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,1275prednisolone-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,1276prednisolone-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,1277rimexolone,[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,1278timobesone-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,1279tipredane,[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,1280alclometasone,[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,1281beclomethasonedipropionate(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,1282betamethasone-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,1283betamethasone-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,1284betamethasone-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,1285clobetasol,[C@@]23(F)C(C1C([C@](O)(C(C1)C)C(=O)CCl)(CC2O)C)CCC4=CC(=O)C=CC34C,1286clobetasol-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,1287cormethasoneacetate(cormetasone-acetate),CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O,1288diflorasone-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,1289difluprednate,[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,1290dimesone,[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,1291doxibetasol,[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,1292flumethasone(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,1293flumethasone21pivalate(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,1294fluocinolone,[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,1295fluocortin-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,1296fluocortolone,[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,1297fluorometholone,[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,1298fluperolone(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,1299fluprednisolone,[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,1300fluprednisolone-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,1301halometasone,[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,1302icometasone-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,1303methylprednisolone,[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,1304methylprednisolone-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,1305methylprednisolone-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,1306paramethasone,[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,1307prednisolone-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,1308prednisolone-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+],1309prednival,C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO,1310ticabesone(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,1311timobesone,CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C,1312triamcinolone-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,1313ulobetasol,CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl,1314oxazepam,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,1315temazepam,CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13,1316Flunitrazepam,CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O,1317clonazepam,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,1318diazepam,CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,1319flurazepam,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,1320lorazepam,OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,1321nitrazepam,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1322nordazepam,Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,1323camazepam,C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3,1324cinolazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F,1325elfazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F,1326flutemazepam,CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23,1327fosazepam,C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl,1328lormetazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl,1329meclonazepam,[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C,1330motrazepam,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3,1331nimetazepam,C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3,1332pivoxazepam,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3,1333proflazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F,1334delorazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl,1335doxefazepam,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F,1336ethyl-chloride,C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F,1337fludiazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F,1338halazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2CC(F)(F)F)C3=CC=CC=C3,1339pinazepam,C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3,1340Nor-1-chlorpromazine,ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3,1341Nor-2-chlorpromazine,ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1,1342promazine,CN(C)CCCN1c2ccccc2Sc3ccccc13,1343promethazine-HCl,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,1344propiomazine,CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1,1345triflupromazine,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,1346acepromazine,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O,1347Nor-1-chlorpromazine,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,1348Nor-2-chlorpromazine,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN,1349chlorpromazine,CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,1350etymemazine,CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1,1351methopromazine,COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,1352methotrimeprazine,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,1353Desmonomethylpromazine,CNCCCN1c2ccccc2Sc3ccccc13,1354dacemazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O,1355fluacizine,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O,1356aceprometazine,C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C,1357alimemazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1358aminopromazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C,1359cyamemazine,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1360diethazine,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC,1361isothamine(profenamine),C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C,1362levomepromazine,[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C,1363methiomeprazine(levometiomeprazine),C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,1364promethazine,C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C,1365trifluomeprazine,C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F,1366androsan,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0367corticosterone,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,0368Hydrocortisone,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]23,0369nandrolone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O,0370norethindrone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,0371progesterone,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0372testosterone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,0373aldosterone,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O,0374cortexolone(cortodoxonecortifen),C(O)C(=O)C4(O)C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)CC3)CC4)C,1375fludrocortisone,[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(CO)=O)O)C)O)F,1376fludrocortisone-acetate,[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,1377hydrocortamate,[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CN(CC)CC)=O)=O)O)C,1378hydrocortisone-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,1379hydrocortisonecypionate(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,1380hydrocortisone-hemisuccinate,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO,1381medrysone,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)CC[C@]34C,1382resocortol,CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1383tixocortol,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CS)=O)(O)CC4)C,1384tixocortol-pivalate,[C@@H]23[C@H]([C@H]1[C@]([C@](C(CSC(C(C)(C)C)=O)=O)(O)CC1)(C)C[C@@H]2O)CCC4=CC(=O)CC[C@]34C,1385algestone,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,1386amebucort,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O,1387hydrocortisone-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,1388hydrocortisone-buteprate,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(CCC)=O,1389hydrocortisone-butyrate,[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(OC(CCC)=O)C(CO)=O,1390methadone,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2,1391benactyzine,[H+].[Cl-].CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2,1392diphenhydramine,CN(C)CCOC(c1ccccc1)c2ccccc2,1393orphenadrine,CN(C)CCOC(c1ccccc1)c2ccccc2C,1394mecloxamine,CC(CN(C)C)OC(C)(c1ccccc1)c2ccc(Cl)cc2,0395acetylmethadol/levacetylmethadol/alphacetylmethadol/betacetylmethadol,C2=C(C(C1=CC=CC=C1)(C(OC(=O)C)CC)CC(N(C)C)C)C=CC=C2,1396alphamethadol,[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O,1397captodiame,C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC,1398diphoxazide,C2=C(C(C1=CC=CC=C1)(CC(NNC(C)=O)=O)O)C=CC=C2,1399hexapradol,C2=C(C(C1=CC=CC=C1)(C(CCCCC)N)O)C=CC=C2,1400modafinil,C2=C(C(C1=CC=CC=C1)[S](CC(N)=O)=O)C=CC=C2,1401tofenacin,C2=C(C(C1=CC=CC=C1)OCCNC)C(=CC=C2)C,1402betamethadol,C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2,1403bifemelane,[H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-],1404bromodiphenhydramine(bromazine),C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br,1405bufenadrine,C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C,1406chlorphenoxamine,C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl,1407clemeprol,C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl,1408isomethadone,C1=CC=CC=C1C(C2=CC=CC=C2)(C(CN(C)C)C)C(CC)=O,1409methadone(levomethadone),C1=CC=CC=C1C(C2=CC=CC=C2)(C(CC)=O)CC(N(C)C)C,1410normethadone,C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2,1411Pentobarbital,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,1412secobarbital,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,1413allobarbital,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,1414amobarbital,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,1415Methohexital,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,1416butabarbital,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,1417aprobarbital,C(C1(C(NC(=O)NC1=O)=O)C(C)C)C=C,1418barbital,C(C1(C(NC(=O)NC1=O)=O)CC)C,1419carbubarb,C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O,1420metharbital,C(C1(C(NC(N(C1=O)C)=O)=O)CC)C,1421proxibarbal,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)O,1422tetrabarbital,C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C,1423brallobarbital,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br,1424butalbital,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C,1425nealbarbital,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C,1426talbutal,C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C,1427vinbarbital,C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C,1428vinylbital,C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC,1429GR85571,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O,1430GR89696,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O,1431GR89696_et,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,1432GR89696_pr,c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl,1433GR94839,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,0434GR94839_A,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,0435GR94839_B,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,0436GR94839_C,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,0437GR94839_D,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,0438GR94839_E,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,0439GR94839_F,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1,0440GR94839_G,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,0441GR94839_H,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,0442GR94839_I,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,0443GR94839_L,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1,0444Sankyo,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1,1445SB205563,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,044612,CCNC(=NC#N)NCCSCc1c(cccn1)Br,0447Y-G 15,n(ccc1)c(c1)CCN(C)C,1448Y-G 14,n(ccc1)c(c1)CCNC,1449Ethionamide,CCc1cc(ccn1)C(N)=S,1450isoniazid,NNC(=O)c1ccncc1,0451Nicotinyl alcohol,OCc1cccnc1,0452pirbuterol,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0453Y-G14,c1c(nccc1)CCNC,1454Y-G15,c1c(nccc1)CCN(C)C,14555-66,c1cc(CCNC)ncc1,14565-67,c1cc(CCN(C)C)ncc1,1457tamitinol,CCNCc1c(O)c(C)ncc1CSC,1458nicotinamide,C(C1=CN=CC=C1)(=O)N,1459nikethamide,C1=CC=NC=C1C(N(CC)CC)=O,1460tamitinol,C1=C(C(=C(O)C(=N1)C)CNCC)CSC,1461iproniazid,C1=CN=CC=C1C(NNC(C)C)=O,1462acrocinonide,[C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO,1463amcinafal,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C,1464desonide,[C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO,1465flucloronide(fluclorolone-acetonide),[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C,1466flumoxonide,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC,1467fluocinonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O,1468itrocinonide,[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C,1469tralonide,[C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF,1470triclonide,[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C,1471budesonide,[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(O5)CCC)C)C(CO)=O,1472flunisolide-acetate,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@H]4C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)COC(=O)C,1473fluocinolone-acetonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,1474procinonide,[C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C,1475triamcinolone-acetonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O,1476triamcinolone-hexacetonide,[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O,1477prochlorperazine,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1478perphenazine-HCl,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1479thiethylperazine,CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1,1480trifluroperazine,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1481acetophenazine,CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1,1482carphenazine,CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1,1483dixyrazine,CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24,1484fluphenazine,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1485butaperazine,C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4,1486carphenazine/carfenazine,C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O,1487fluphenazine-enanthate,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4,1488perphenazine,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CC4,1489thiopropazate,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4,1490thioproperazine,C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C,1491trifluoperazine,C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F,1492amoxicillin,O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O,0493ampicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O,0494carbenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O,0495penicillin G,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O,0496aspoxicillin,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(O)cc3,0497clometocillin,COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(Cl)c(Cl)c3,0498metampicillin,CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O,0499penamecillin,CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O,0500penicillin,[Na].CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O,0501pivampicillin,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O,0502sulbenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)[S](O)(=O)=O)C(=O)N2[C@H]1C(O)=O,0503suncillin,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O,0504Auxeomycin,[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+],0505Chlortetracycline,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,0506doxycycline,O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14,0507oxytetracycline,O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,0508TetraCycline,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,0509Demeclocycline,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0510amicycline,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(N)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0511clomocycline,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,0512demecycline,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,0513lymecycline,[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+],0514nitrocycline,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,0515Kanamycin,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0516Amikacin,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,1517arbekacin,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,0518bekanamycin,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0519butikacin,NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O,0520dibekacin,NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O,0521gentamicin,CNC(C)C1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O,0522isepamicin,CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,0523propikacin,NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,0524tobramycin,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,0525alpiropride,C1=C(C(=CC(=C1[S](NC)(=O)=O)N)OC)C(NCC2N(CCC2)CC=C)=O,1526amisulpride,C1=C([S](CC)(=O)=O)C(=CC(=C1C(NCC2N(CCC2)CC)=O)OC)N,1527etacepride,C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1528sulmepride,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O,1529sultopride,C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC,1530veralipride,C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC,1531prosulpride,C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC,1532remoxipride,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC,1533sulpiride,C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC,1534cp102,c1cn(CCO)c(CC)c(O)c1=O,0535cp107,c1cn(CCCCO)c(CC)c(O)c1=O,0536cp20,CN1C=CC(=O)C(=C1C)O,1537cp21,CCN1C=CC(=O)C(=C1C)O,1538cp24,CCCCN1C=CC(=O)C(=C1C)O,1539cp25,CCCCCN1C=CC(=O)C(=C1C)O,1540cp29,c1cn(CCCCC)c(C)c(O)c1=O,1541cp41,c1cn(CCCO)c(C)c(O)c1=O,0542cp94,CCN1C=CC(=O)C(=C1CC)O,1543trimipramine,CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,1544Desmethyldesipramine,N1(c2c(CCc3c1cccc3)cccc2)CCCN,1545clomipramine,CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,1546desipramine,CNCCCN1c2ccccc2CCc3ccccc13,1547imipramine,CN(C)CCCN1c2ccccc2CCc3ccccc13,1548imipraminoxide,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-],1549cianopramine,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C,1550metapramine,C1=CC=CC2=C1C(CC3=C(N2C)C=CC=C3)NC,1551prazepine,C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C,1552trifluperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F,1553Bromperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3,1554haloperidol,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,1555moperone,Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2,1556aceperone,C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O,1557clofluperol,C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F,1558haloperidol-decanoate,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl,1559amiperone,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl,1560bromperidol-decanoate,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br,1561doxorubicin,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,0562Daunorubicin,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,0563amrubicin,[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+],0564carubicin,CC1OC(CC(N)C1O)OC2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(C)=O,0565detorubicin,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)c3C1,0566esorubicin,COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,0567idarubicin,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,0568leurubicin,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,0569medorubicin,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,0570Cyclohexane,C1CCCCC1,1571Gabapentin,NCC1(CCCCC1)CC(O)=O,1572Lomustine,ClCCN(N=O)C(=O)NC1CCCCC1,1573ethinamate,NC(=O)OC1(CCCCC1)C#C,1574hexapropymate,NC(=O)OC1(CCCCC1)CC#C,1575cimemoxin,C(C1CCCCC1)NN,1576cimepanol,CC(C(C1CCCCC1)O)C,1577cyprodenate,C(C1CCCCC1)CC(OCCN(C)C)=O,1578procymate,C(C(C1CCCCC1)OC(N)=O)C,1579cefaclor,N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,0580cefadroxil,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O,0581cefalexin,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0582cefaloram,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O,0583cefedrolor,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C2=O)C(O)=O,0584cefprozil,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,0585cefsumide,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,0586cephaloglycin,O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O,0587theophylline,CN1C(=O)N(C)c2nc[nH]c2C1=O,0588caffeine,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,1589Paraxanthine,Cn1cnc2NC(=O)N(C)C(=O)c12,1590Theobromine,Cn1cnc2N(C)C(=O)NC(=O)c12,1591denbufylline,C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O,1592dimethazan,C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O,1593etamiphyllin,C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O,1594proxyphylline,C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O,1595pethidine,CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1596demerol,[H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1597alphameprodine/betameprodine,[C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O,1598ketobemidone,C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O,1599picenadol,[C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC,1600sameridine,C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2,1601alphaprodine(betaprodine),C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2,1602hydroxypethidine,C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O,1603oxycodone,COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O,1604oxymorphone,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35,1605hydrocodone,COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C,1606naloxone,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C,1607metopon,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5,1608nalmexone,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5,1609semorphone,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5,1610hydromorphone,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5,1611flupimazine,C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F,1612metopimazine,C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4,1613piperacetazine,C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1614pipotiazine-palmitate,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4,1615periciazine,C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N,1616perimetazine,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C,1617pipotiazine,C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,1618codeine,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1619Nalorphine,O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45,1620heroin,CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35,1621morphine,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35,1622normorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O,1623diacetylnalorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O,1624norcodeine,C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC,1625Levallorphan,Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1,1626levorphanol,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34,1627Dextromethorphan,COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1,1628drotebanol,[C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC,1629norlevorphanol,C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4,1630dextrorphan,[C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4,1631dimemorfan,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4,1632Ketoprofen,CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2,1633tolcapone,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O,0634alozafone,C1=C(C(=CC=C1Cl)N(C(CN(C(CC#N)C)C)=O)C)C(C2=C(C=CC=C2)F)=O,1635avizafone,[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N,1636lorzafone,C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O,1637dinazafone,C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O,1638dulozafone,C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O,1639ganciclovir,NC1=NC(=O)c2ncn(COC(CO)CO)c2N1,0640Aciclovir,NC1=NC(=O)c2ncn(COCCO)c2N1,1641acyclovir/aciclovir,C1=NC2=C([N]1COCCO)NC(=NC2=O)N,1642buciclovir,[C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O,1643valaciclovir,[C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C,1644valganciclovir(RS790702),[C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C,1645penciclovir,C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N,1646Org4428,OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3,1647Org32104,OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3,1648Org32104,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O,1649Org4428,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O,16507-K06,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C,16517-K10,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3,1652beloxepin,[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O,1653cefotaxime,[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3,1654cefdaloxime,COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N\O)/c3csc(N)n3)C2=O)C(O)=O,0655cefdinir,Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0656cefetamet,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C)/c3csc(N)n3,0657cefixime,Nc1scc(n1)\C(=N\OCC(O)=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C,0658cefpodoxime,[Na+].COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\c3csc(N)n3)C2=O)C([O-])=O,0659ceftizoxime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)/c3csc(N)n3,0660M2L-663581,OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,0661MIL-663581,OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1,066233,CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C,166335,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,0664L-663581,CC(C)c1onc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34,1665Bis-hydroxylated-L-663581,c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl,0666Mono-hydroxylated-L-663581,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl,0667Midazolam,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,16681-hydroxymidazolam,OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,16694-hydroxymidazolam,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12,1670midazolam maleate,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O,1671climazolam,C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl,1672midazolam(midazolammaleate),C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl,1673Pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,1674bufotenine,CN(C)CCc1c[nH]c2ccc(O)cc12,1675oxitriptan,C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N,1676psilocybine,C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O,1677tryptophan(l-tryptophan),N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O,1678etryptamine,C1=CC=CC2=C1C(=C[NH]2)CC(CC)N,1679pergolide,CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34,1680cabergoline,[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,1681etisulergine,[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,1682mesulergine,[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,1683terguride,[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C,1684delergotrile,[C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N,16852,Cc1csc(n1)N=C(N)N,1686clomethiazole,Cc1ncsc1CCCl,1687Famotidine,NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1,1688Tiotidine,CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N,1689Y-G16,n1c(scc1)CCN,16905-68,s1c(ncc1)CCN,1691SB-222200,CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1,1692SB-222200,c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2,1693skb_a,c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1,1694skb_c,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C,1695skb-d,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O,0696skb-e,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O,0697flutazolam,C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F,1698haloxazolam,C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F,1699mexazolam,C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl,1700cloxazolam,C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4,1701oxazolam,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4,1702aztreonam,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,0703carumonam,NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O,0704gloximonam,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)n2,0705oximonam,CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2,0706tigemonam,CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O,0707dihydrocodeine,COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,1708dihydromorphine,CN1CCC23C4CCC(O)C2Oc5c(O)ccc(CC14)c35,1709hydromorphinol,[C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5,1710methyldihydromorphine,[C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O,1711desomorphine,C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O,1712prednisone,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,0713clobetasone,[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,1714clobetasone-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,1715chloroprednisone,[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,1716meprednisone,[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,1717Hydrochlorothiazide,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl,0718hydroflumethiazide,N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F,0719Methyclothiazide,CN1C(CCl)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0720Polythiazide,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O,0721Trichlormethiazide,N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl,0722thiothixene,CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1,1723clopenthixol,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1,1724flupentixol,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1725clopenthixol/zuclopenthixol,C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4,1726clotixamide(clotixamide),CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1,1727phenobarbital,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,1728difebarbamate,C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2,1729febarbamate,C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2,1730eterobarb,C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2,1731mephobarbital(methylphenobarbital),C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2,173236,CN(CCC=C1c2ccccc2CCc2ccccc12)C,1733amitriptyline,CN(C)CCC=C1c2ccccc2CCc3ccccc13,1734nortriptyline,CNCCC=C1c2ccccc2CCc3ccccc13,1735amitriptylinoxide,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-],1736cotriptyline,C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O,1737SKF89124,CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC,1738SKF101468,CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC,1739SKF101468,C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O,1740SKF89124,C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O,1741ropinirole,C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC,1742compound 34,O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1,074316,c1ccc(cc1)c1csc(n1)N=C(N)N,174417,c1ccc(cc1N)c1csc(n1)N=C(N)N,174519,CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N,0746Y-G19,n1c(scc1c1ccccc1)CCN,0747etomidate,CCOC(=O)c1cncn1C(C)c2ccccc2,1748efetozole,C1=CC=CC=C1C(C)[N]2C=CN=C2C,1749flutomidate,C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F,1750metomidate,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(=O)OC,1751propoxate,C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O,1752hyoscyamine,CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3,1753atropine,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,0754homatropine,CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3,0755atromepine,C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C,1756atropine(hyoscyamine),C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO,1757fluoxetine,C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2,1758nisoxetine,C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC,1759seproxetine,NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1760tomoxetine,[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC,1761etiracetam(levetiracetam),C(C(N1C(CCC1)=O)C(N)=O)C,1762oxiracetam,C(N1CC(O)CC1=O)C(N)=O,1763piracetam,C(N1C(CCC1)=O)C(N)=O,1764pramiracetam,C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O,1765brosuximide,C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br,1766fenimide,C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2,1767phensuximide,C1=CC=CC=C1C2C(N(C)C(C2)=O)=O,1768methsuximide(mesuximide),C2=C(C1(C(N(C)C(C1)=O)=O)C)C=CC=C2,1769amineptine,C3=C2C([NH2+]CCCCCCC(O)=O)C1=CC=CC=C1CCC2=CC=C3.[Cl-],1770cyheptamide,C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O,1771oxitriptyline,CN(C)C(=O)COC2c1ccccc1CCc3ccccc23,1772butriptyline,C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C,1773allomethadione,C(N1C(C(C)OC1=O)=O)C=C,1774dimethadione,CC1(C(NC(O1)=O)=O)C,1775paramethadione,C(C)C1(C)C(=O)N(C(O1)=O)C,1776trimethadione,CC1(C(N(C(O1)=O)C)=O)C,1777algestone-acetonide,CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O,1778halcinonide,[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,1779rofleponide,[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,1780flurandrenolide(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,1781clindamycin,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,0782clindamycin-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,0783lincomycin,CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,0784mirincamycin,CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O,0785cefazaflur,[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C([O-])=O,0786cefivitril,Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C/C#N)C3=O)C(O)=O,0787cefmetazole,CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0788cefminox,CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,0789medazepam,CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13,1790fletazepam,C1=C(Cl)C=CC2=C1C(=NCCN2CC(F)(F)F)C3=CC=CC=C3F,1791metaclazepam,C1=C(Br)C=CC2=C1C(=NCC(N2C)COC)C3=CC=CC=C3Cl,1792tuclazepam,C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C,1793Thiopental,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0794methitural,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC,1795thiamylal,C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C,1796thiotetrabarbital,C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C,1797fleroxacin,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O,0798lomefloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0799norfloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3,0800pefloxacin,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,0801cetirizine,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,0802hydroxyzine,OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,1803etodroxizine,C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O,1804chlorcyclizine,C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl,1805Alprazolam,Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,1806Triazolam,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,1807estazolam,Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1,1808adinazolam,C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl,1809thioridazine,CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,1810Sulforidazine,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O,1811mesoridazine,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O,1812oxyridazine,C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C,1813erythromycin,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,0814berythromycin,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,0815clarithromycin,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,0816flurithromycin,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,0817pregnanolone,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,1818acebrochol,[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,1819ganaxolone,[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,1820minaxolone,[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,1821Phenoxymethylpenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O,0822isopropicillin,CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O,0823phenethicillin,CC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0824propicillin,CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,0825ornidazole,Cc1ncc(n1CC(O)CCl)[N+]([O-])=O,1826Cimetidine,CN=C(NCCSCc1nc[nH]c1C)NC#N,0827Metronidazole,Cc1ncc(n1CCO)[N+]([O-])=O,1828tinidazole,C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-],1829cefuroxime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3,1830cefuracetime,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)/c3occc3,0831cefuroxime-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)/c3occc3,0832cefuroxime-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)N12,0833Org5222,Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1,1834Org30526,Clc1cc2c(Oc3ccccc3C3CNCC32)cc1,1835Org30526,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,1836Org5222,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,1837fentanyl,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3,1838lofentanil,[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C,1839carfentanil,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O,1840ocfentanil,C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F,1841alovudine,CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O,1842floxuridine,OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O,0843uridine,OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O,1844zidovudine,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,0845cloxacillin,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,1846Oxacillin,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,0847Flucloxacillin,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl,0848dicloxacillin,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,084924,C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C,1850compound 41,C1CCN(CC1)Cc1cc(OCCCO)ccc1,185124,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C,185226,C1CN(CCC1)Cc1cccc(c1)OCCCO,1853Propanolol,[Cl].CC(C)NCC(O)COc1cccc2ccccc12,1854propranolol,CC(C)NCC(O)COc1cccc2ccccc12,0855napactadine,C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-],1856naprodoxime,C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C,1857ethotoin,C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O,1858mephenytoin,C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2,1859metetoin,C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC,1860alpertine,C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1861milipertine,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC,1862oxypertine,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,1863oxaflozane,C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F,1864phenmetrazine,C2=C(C1C(C)NCCO1)C=CC=C2,1865phendimetrazine,[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C,1866nortetrazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3,1867menitrazepam,C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3,1868tetrazepam,C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3,1869monometacrine,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC,1870clomacran,C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C,1871dimetacrine,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C,1872metiapine,C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4,1873quetiapine,C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4,1874clothiapine(clotiapine),C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C,1875girisopam,C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC,1876tofisopam,C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC,1877nerisopam,C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3,1878ethomoxane,[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-],1879butamoxane,C1=CC=CC2=C1OC(CNCCCC)CO2,1880pentamoxane,CC(C)CCNCC2COc1ccccc1O2,1881desciclovir,C1=NC(=NC2=C1N=C[N]2COCCO)N,1882famciclovir,C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2,1883rociclovir,C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2,1884clofenciclan,C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl,1885eticyclidine,C2=C(C1(CCCCC1)NCC)C=CC=C2,1886tramadol,[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-],1887butaclamol,[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-],1888dexclamol,[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5,1889taclamine,C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5,1890benzaprinoxide,C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C,1891cyclobenzaprine,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C,1892intriptyline,CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23,1893acetorphine,[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)C6,1894alletorphine,[C@@](O)(C5C6(OC)C2OC1=C(O)C=CC4=C1C23C(C(N(CC3)CC=C)C4)(C5)C=C6)(CCC)C,1895etorphine,C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O,1896acetaminosalol,C2=C(C(OC1=CC=C(C=C1)NC(C)=O)=O)C(=CC=C2)O,1897benorilate,C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O,1898salsalate(salsalic-acid),C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O,1899theodrenaline,CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O,0900fenetylline,[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-],1901cafedrine,C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O,1902rifametane,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)c3O4,0903rifamide,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,0904rifamycin,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,0905hetacillin,CC1(C)N[C@@H](C(=O)N1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4,0906sarmoxicillin,COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,0907sarpicillin,COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O,0908fenoxazoline,CC(C)c1ccccc1OCC2=NCCN2,0909tymazoline,CC(C)c1ccc(C)cc1OCC2=NCCN2,0910fenmetozole,C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl,1911felodipine,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,0912nifedipine,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C,0913nitrendipine,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C,0914diproleandomycin,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,0915oleandomycin,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,0916troleandomycin,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,0917apicycline,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,0918guamecycline,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,0919pipacycline,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CCO)CC5)C1=O,0920amdinocillinpivoxil,CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0921bacmecillinam,CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,0922mecillinam,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O,0923etaqualone,CCc1ccccc1N2C(=Nc3ccccc3C2=O)C,1924mecloqualone,CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl,1925methaqualone,Cc1ccccc1N2C(=Nc3ccccc3C2=O)C,1926diphenhylhydantoin,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,1927fosphenytoin,C1=CC=CC=C1C3(C2=CC=CC=C2)C(N(CO[P](O)(O)=O)C(N3)=O)=O,1928phenytoin,C1=CC=CC=C1C3(C2=CC=CC=C2)NC(=O)NC3=O,1929cyclazocine,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4,1930bremazocine,[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC,1931gemazocine,C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC,1932clobazam,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,1933Desmethylclobazam,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,1934triflubazam,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O,1935cartazolate,CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC,1936etazolate,CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C,1937tracazolate,C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC,1938ciprofloxacin,OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,0939sparfloxacin,C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O,0940grepafloxacin,CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4,0941BRL52537,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O,1942BRL52656,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O,1943BRL53087,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O,1944pheniramine,CN(C)CCC(c1ccccc1)c2ccccn2,0945doxylamine,CN(C)CCOC(C)(c1ccccc1)c2ccccn2,1946doxylamine succinate,CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O,1947zimelidine,CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2,1948nomelidine,C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br,1949zimeldine,C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br,1950Cladribine,Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3,1951Vidarabine,Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1952ademetionine(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,1953estradiol,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,0954ethinylestradiol,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C,0955mestranol,COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1,0956Econazole,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,0957Miconazole,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1,0958miconazole,C1=C(C=CC(=C1Cl)COC(C[N]2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,1959reserpine,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)c6,1960deserpidine,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)c6,1961chloroserpidine,[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,1962pentazocine,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C,1963tonazocine,[C@]1([C@]2(C3=C(C[C@@H]1N(CC2)C)C=CC(=C3)O)C)(CCC(=O)CCCCC)C,1964metazocine,C1=CC(=CC2=C1CC3C(C2(CCN3C)C)C)O,1965pemoline,NC1=NC(=O)C(O1)c2ccccc2,1966fenozolone,C1=CC=CC=C1C2C(N=C(O2)NCC)=O,1967thozalinone(tozalinone),C1=CC=CC=C1C2OC(=NC2=O)N(C)C,19689-OH Risperidone,OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O,19699-OH-risperidone,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,1970Risperidone,CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,1971Y-G 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]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O,01111midecamycin,CCC(=O)OC1CC(=O)OC(C)C\C=C\C=C/C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C)C1OC,01112cephacetrile,[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C([O-])=O,01113cephalosporin-c,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O,01114cefcapene,CC/C=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3csc(N)n3,01115ceftibuten,O.O.Nc1scc(n1)\C(=C\CC(O)=O)C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(O)=O,01116cefaparole,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccc(O)cc4)C3=O)C(O)=O)nn1,01117cefcanel,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1,01118astromicin,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)C(C)N)[C@H](O)[C@@H]1N(C)C(=O)CN,01119neamine,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,01120adicillin,CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O,01121almecillin,[Na+].CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C([O-])=O,01122methylphenidate,COC(=O)C(C1CCCCN1)c2ccccc2,11123phacetoperane,CC(=O)OC(C1CCCCN1)c2ccccc2,11124lenperone,Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3,11125cloroperone,C3=C(C(C2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)=O)C=CC(=C3)Cl,11126homophenazine,[H+].[H+].[Cl-].[Cl-].OCCN1CCCN(CCCN2c3ccccc3Sc4cc(ccc24)C(F)(F)F)CC1,11127homofenazine(homophenazine),C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4,11128terfenadine,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,01129fexofenadine,CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0113014,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],1113115,c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C,11132glutethimide,CCC1(CCC(=O)NC1=O)c2ccccc2,11133aminoglutethimide,C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N,11134doxepin,[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13,11135cidoxepin,CN(C)CCC=C2c1ccccc1COc3ccccc23,11136SB201708,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O,11137SB204459,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,01138RP60180,c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1,11139apadoline,[C@H](N1C3=C(SC2=C1C=CC=C2)C=CC(=C3)C(=O)NCCC)(CN4CCCC4)C,11140naltrexone,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,11141conorphone(conorfone),[C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6,11142loratadine,CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24,01143loratadine,C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl,11144chlorprothixene,CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13,11145prothixene,C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C,11146carbamazepine,NC(=O)N1c2ccccc2C=Cc3ccccc13,11147depramine,C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C,11148GR88377,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,11149GR91272,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,11150EMD60400,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,01151ICI199441,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C,11152Hexobarbital,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2,11153cyclobarbital,C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C,11154benzquinamide,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,11155tolquinzole,C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O,11156arecoline,COC(=O)C1=CCCN(C)C1,11157milameline,CN1CC(=CCC1)\C=N\OC,11158amantadine,[Cl-].NC12CC3CC(CC(C3)C1)C2.[H+],11159memantine,CC12CC3(CC(C1)(CC(C2)C3)N)C,11160acetozalamide,CC(=O)Nc1sc(nn1)[S](N)(=O)=O,11161acetazolamide,CC(NC1=NN=C(S1)[S](N)(=O)=O)=O,11162yohimbine,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,01163metoserpate,C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC,11164carebastine,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,01165Ebastine,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,01166BRL52974,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O,01167SB205605,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O,01168Cyclopropane,C1CC1,11169aliflurane,COC1(C(F)(F)C1(F)Cl)F,11170Aminopyrine,CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O,11171antipyrine,CN1N(C(=O)C=C1C)c2ccccc2,11172Streptozotocin,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,01173oxanamide,O1CCCCC1C(=O)N,11174Zalcitabine,NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2,11175Cytarabine,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O,11176Ticarcillin,[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,11177temocillin,CO[C@]1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O,01178Sulfamethoxazole,Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1,11179sulfamethoxazole(tiabendazole),C1=CC(=CC=C1[S](NC2=NOC(=C2)C)(=O)=O)N,11180Ranitidine,CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O,0118122,c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-],11182Streptomycin,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,01183dihydrostreptomycin,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,01184Icotidine,[Cl-].[Cl-].[Cl-].COc1cccnc1CCCCNC2=NC=C(Cc3ccc(C)nc3)C(=O)N2.[H+].[H+].[H+],01185Temelastine,Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,01186mequitazine,C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35,01187mequitazine,C1=CC=CC2=C1SC5=C(N2CC3C4CCN(C3)CC4)C=CC=C5,11188Propanthelinebromide,[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,01189methantheline,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13,01190Moclobemide,Clc1ccc(cc1)C(=O)NCCN2CCOCC2,11191moclobemide,C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl,11192Clonidine,Clc1cccc(Cl)c1NC2=NCCN2,11193romifidine,C1=C(C(=C(C=C1)Br)NC2=NCCN2)F,11194Meclofenamate,Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl,01195Mefenamic_acid,Cc1cccc(Nc2ccccc2C(O)=O)c1C,01196Meclocycline,CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O,01197methacycline,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,01198labetalol,CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O,01199nylidrin,CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2,01200indomethacin,COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3,0
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