Name,SMILES,Mean_Inhibition,Activity,id
FOSFOMYCIN CALCIUM,CC1OC1P(=O)([O-])[O-].[Ca+2],1.0843,Inactive,10010669
ABIRATERONE,CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,0.95594,Inactive,10015265
NOBILETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.83375,Inactive,10030844
NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0483815,Active,10033206
RETINYL ACETATE,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,1.035415,Inactive,10034901
HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.027025,Inactive,10040046
ATOVAQUONE,O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.1919,Inactive,10042688
DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1.08485,Inactive,10067142
CUELURE,CC(=O)CCc1ccc(OC(C)=O)cc1,0.897515,Inactive,10074441
PHENFORMIN HYDROCHLORIDE,Cl.NC(N)=NC(N)=NCCc1ccccc1,1.172,Inactive,10089276
AZLOCILLIN SODIUM,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.263095,Inactive,10093576
IDRAMANTONE,O=C1C2CC3CC1CC(O)(C3)C2,1.13785,Inactive,10114185
ARCAINE SULFATE,N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O,1.03065,Inactive,10125857
ARTENIMOL,CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,0.637235,Inactive,10141589
DIHYDRODEHYDROEROSONE,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,0.962525,Inactive,10144502
CHLORINDIONE,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1.07155,Inactive,10147435
ADRENOSTERONE,CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,1.05185,Inactive,10149311
PROSCILLARIDIN A,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,0.97744,Inactive,10158959
ETHYL DICHLOROORSELLINATE,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.014255,Inactive,10173519
LEAD ACETATE,CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781
MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,1.1238,Inactive,10176447
METHYL-2-HYDROXY-PHENYLPROPRIONATE,COC(=O)CCc1ccc(OC)cc1O,0.95897,Inactive,10196103
ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0.835605,Inactive,10213451
SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,1.14195,Inactive,10224280
VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl,1.1374,Inactive,10227283
ISOKOBUSONE,C=C1CCC2C(CC2(C)C)C(=O)CCC1O,0.973945,Inactive,10233204
GLUTATHIONE,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,1.05805,Inactive,10245779
MIANSERIN HYDROCHLORIDE,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.0286,Inactive,10255427
ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.93654,Inactive,10256550
CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.052217,Active,10269265
PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,0.9396,Inactive,10280207
CARAZOLOL,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,1.0922,Inactive,10283535
DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive,10307694
NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive,10327055
BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,1.00505,Inactive,10328898
DOMPERIDONE,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,1.1573,Inactive,10358271
DIMETHADIONE,CC1(C)OC(=O)NC1=O,1.01648,Inactive,10364594
CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.54387,Inactive,10365440
AZADIRACHTIN,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,0.94184,Inactive,10373472
METAMECONINE,COc1cc2c(cc1OC)C(=O)OC2,0.910625,Inactive,10379936
SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.893925,Inactive,10392769
EUDESMIC ACID,COc1cc(C(=O)O)cc(OC)c1OC,1.08365,Inactive,10404588
PIRACETAM,NC(=O)CN1CCCC1=O,0.98432,Inactive,10435699
THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1,0.999975,Inactive,10448790
FOMEPIZOLE,Cc1cn[nH]c1,1.03255,Inactive,10464395
ANABASAMINE HYDROCHLORIDE,CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,0.863565,Inactive,10465153
L(-)-SORBOSE,O=C(CO)C(O)C(O)C(O)CO,0.97153,Inactive,10512743
THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],1.0955,Inactive,10519560
FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.99769,Inactive,10525386
11(12)-EPOXY-URSOLOLACTONE ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,0.92529,Inactive,10529890
BENZYLHYDRAZINE HYDROCHLORIDE,Cl.NNCc1ccccc1,1.01132,Inactive,10557143
"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive,10579401
HYDROCORTISONE BUTYRATE,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.07675,Inactive,10612143
CLEROCIDIN,CC1CCC2(C)C(C=O)=CCCC2C1(C)CC1OC(O)C(=O)C12CO2,0.046245,Active,10630271
GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active,10647039
ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.007645,Inactive,10668604
MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive,10692013
beta-SITOSTEROL,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,0.96876,Inactive,10705070
ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,1.0539,Inactive,10708213
LEVOMENTHOL,CC1CCC(C(C)C)C(O)C1,0.93345,Inactive,10710664
CREATININE,CN1CC(=O)NC1=N,0.973945,Inactive,10716220
MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.993565,Inactive,10723316
DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active,10732636
CRUSTECDYSONE,CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,1.0903,Inactive,10732747
"MAGNIFERITIN 3,6,7-TRIMETHYL ETHER",COc1cc(O)c2c(=O)c3cc(OC)c(OC)cc3oc2c1,1.0536,Inactive,10740045
PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],0.96035,Inactive,10743510
THYMOQUINONE,CC1=CC(=O)C(C(C)C)=CC1=O,0.970255,Inactive,10747977
CROTAMITON,CC=CC(=O)N(CC)c1ccccc1C,1.050335,Inactive,10758343
ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.903685,Inactive,10762499
FLUVASTATIN SODIUM,CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],1.19325,Inactive,10776674
DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl,1.0904,Inactive,10844804
ZALCITABINE,Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0993,Inactive,10875921
CYANOCOBALAMIN,CC1=C2N=C(C=C3N=C(C(C)=C4N=C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5c[n+]([Co]C#N)c6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,1.04365,Inactive,10882736
BERGAPTEN,COc1c2ccoc2cc2oc(=O)ccc12,1.1147,Inactive,10914236
TRICHLORFON,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.87408,Inactive,10917543
LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],1.050565,Inactive,10934124
NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.05735,Inactive,10947089
GUAIACOL,COc1ccccc1O,0.929295,Inactive,10948300
GIBBERELLIC ACID,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive,10955478
TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.043984,Active,10967893
DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,1.14475,Inactive,10970983
DEACETYLGEDUNIN,CC1(C)C(=O)C=CC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,0.797455,Inactive,10980756
EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-],1.12605,Inactive,10985220
FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.91272,Inactive,10991506
PIPAMPERONE,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,1.11045,Inactive,11006341
8-HYDROXYCARAPINIC ACID,CC1(C)C(=O)C2CC3(O)C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O,0.97925,Inactive,11006400
DIHYDROGAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4O)C3=O,1.0737,Inactive,11011536
DETOMIDINE HYDROCHLORIDE,Cc1cccc(Cc2c[nH]cn2)c1C.Cl,1.0995,Inactive,11012594
AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],1.07017,Inactive,11023541
SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.901995,Inactive,11048863
IPROHEPTINE HYDROCHLORIDE,CC(C)CCCC(C)NC(C)C.Cl,1.06315,Inactive,11058545
PANGAMIC ACID SODIUM,CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(=O)[O-].[Na+],1.1186,Inactive,11062474
TRIAMCINOLONE,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,1.03575,Inactive,11097194
TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.80537,Inactive,11097952
DOCETAXEL,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.O.O.O,0.722265,Inactive,11149411
MATRINE,O=C1CCCC2C3CCCN4CCCC(CN12)C34,1.05445,Inactive,11162280
HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.02145,Inactive,11165973
NIKETHAMIDE,CCN(CC)C(=O)c1cccnc1,0.95479,Inactive,11166599
16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0.955095,Inactive,11186448
DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.98146,Inactive,11187003
FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,0.541395,Inactive,11192176
SYRINGIC ACID,COc1cc(C(=O)O)cc(OC)c1O,0.967225,Inactive,11200938
TIOXOLONE,O=c1oc2cc(O)ccc2s1,0.93819,Inactive,11202580
CEFOTETAN,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.0447805,Active,11221274
IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.03535,Inactive,11225332
STAVUDINE,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0.80759,Inactive,11243605
OZAGREL HYDROCHLORIDE,Cl.O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,1.1215,Inactive,11253836
UREA,NC(N)=O,0.963835,Inactive,11271278
MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive,11273098
CANTHAXANTHIN (euglenanone),CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,1.05475,Inactive,11278372
ETHAMBUTOL HYDROCHLORIDE,CCC(CO)NCCNC(CC)CO.Cl.Cl,1.0479,Inactive,11285321
NIACINAMIDE,NC(=O)c1cccnc1,1.10405,Inactive,11295312
CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1.06725,Inactive,11296864
SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive,11302399
4-ACETOXYPHENOL,CC(=O)Oc1ccc(O)cc1,0.92669,Inactive,11322636
PYRONARIDINE TETRAPHOSPHATE,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,1.08215,Inactive,11322984
CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,1.03075,Inactive,11327263
CALCIUM GLUCEPTATE,O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.[Ca+2],1.12995,Inactive,11327263
ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0.95115,Inactive,11335144
OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.5648,Inactive,11341486
URIDINE,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,1.0077,Inactive,11344450
CONESSINE,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,1.0981,Inactive,11349961
D-PHENYLALANINE,Cl.NC(Cc1ccccc1)C(=O)O,1.000325,Inactive,11353254
"EPHEDRINE (1R,2S) HYDROCHLORIDE",CNC(C)C(O)c1ccccc1.Cl,1.1372,Inactive,11360359
XYLAZINE,Cc1cccc(C)c1NC1=NCCCS1,1.0038,Inactive,11366295
MILTEFOSINE [5mM],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1.000495,Inactive,11369741
"ABSCISIC ACID (cis,trans; +/-)",CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,1.04836,Inactive,11383243
TRYPTOPHAN (L),NC(Cc1c[nH]c2ccccc12)C(=O)O,1.0594,Inactive,11387303
THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,1.0903,Inactive,11408238
AMPIROXICAM,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,1.026915,Inactive,11424269
GUANABENZ ACETATE,CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl,0.884815,Inactive,11430059
RETUSIN,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,0.772455,Inactive,11434808
KHAYANTHONE,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,0.981665,Inactive,11444785
PRAMIPEXOLE DIHYDROCHLORIDE,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive,11444986
CETALKONIUM CHLORIDE,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.093284,Active,11449807
PAROXYPROPIONE,CCC(=O)c1ccc(O)cc1,1.02241,Inactive,11451260
"CHOLESTAN-3beta,5alpha,6beta-TRIOL",CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,1.0365,Inactive,11451263
MEGLUTOL,CC(O)(CC(=O)O)CC(=O)O,0.85529,Inactive,11452537
ANGOLENSIN (R),COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,0.85613,Inactive,11453769
LOVASTATIN,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0.973405,Inactive,11463337
NAFRONYL OXALATE,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O,0.9382,Inactive,11475855
SELAMECTIN,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,0.84639,Inactive,11479197
APRAMYCIN SULFATE,CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O.O=S(=O)(O)O,1.20305,Inactive,11490278
IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.075,Inactive,11499288
"3,7-DIMETHOXYFLAVONE",COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,1.04275,Inactive,11507096
PREGNENOLONE,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.09825,Inactive,11509413
ACENEURAMIC ACID,CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,1.21185,Inactive,11518588
METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,1.1285,Inactive,11522885
SPICULISPORIC ACID,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,1.04505,Inactive,11554676
EPIGALLOCATECHIN,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2,1.02789,Inactive,11554760
DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,1.00764,Inactive,11576116
CYSTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCSSCCN,0.928035,Inactive,11578460
XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive,11636623
METHSCOPOLAMINE BROMIDE,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-],1.05335,Inactive,11639186
SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.962795,Inactive,11738203
ITRACONAZOLE HYDROCHLORIDE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.Cl.Cl,1.13705,Inactive,11776753
NICOTINYL ALCOHOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.OCc1cccnc1,1.06165,Inactive,11900027
FENIPENTOL,CCCCC(O)c1ccccc1,0.972765,Inactive,11952076
NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.92525,Inactive,12051696
SULFAMONOMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.874365,Inactive,12096187
HYDROLYSIS PRODUCT OF BUSSEIN,CC(C)C(O)=C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O,1.0456,Inactive,12135393
alpha-HYDROXYDEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,1.1438,Inactive,12235113
APIOLE,C=CCc1cc(OC)c2c(c1OC)OCO2,0.98974,Inactive,12321117
RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,0.98086,Inactive,12366994
METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,1.0941,Inactive,12597837
METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],0.934465,Inactive,12618018
SALSALATE,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,1.0382,Inactive,12690040
BROXALDINE,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,0.528455,Inactive,12700973
LUMIRACOXIB,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1.02575,Inactive,12878695
GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0.98322,Inactive,13031199
CEPHALOSPORIN C Zn,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.9959,Inactive,13034201
HEXYLENE GLYCOL,CC(O)CC(C)(C)O,0.98897,Inactive,13432419
SANTONIN,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.93728,Inactive,13520449
NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.944515,Inactive,13787737
LEVONORDEFRIN,CC(N)C(O)c1ccc(O)c(O)c1,1.05455,Inactive,13851192
CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.81145,Inactive,13856050
GLUCOSAMINIC ACID,NC(C(=O)O)C(O)C(O)C(O)CO,0.999795,Inactive,14042806
GARLICIN,C=CCSSCC=C,1.0115,Inactive,14146216
TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,1.025545,Inactive,14211124
POSACONAZOLE,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.9466,Inactive,14241478
ERYTHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,0.394435,Inactive,14503643
PANTETHINE,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.992375,Inactive,14514652
DEXPANTHENOL,CC(C)(CO)C(O)C(=O)NCCCO,1.12915,Inactive,14797726
"EPIAFZELECHIN (2R,3R)(-)",Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1,1.04485,Inactive,14837752
QUIPAZINE MALEATE,O=C(O)C=CC(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,0.991405,Inactive,14861217
BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,1.0101,Inactive,14945191
"GLYCYRRHIZIC ACID, AMMONIUM SALT",CC1(C(=O)[O-])CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)[O-])C(OC6OC(C(=O)[O-])C(O)C(O)C6O)C(O)C5O)CCC34C)C2C1.[NH4+].[NH4+].[NH4+],1.05925,Inactive,14983423
AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,1.02345,Inactive,14988858
THIOGUANINE,Nc1nc2nc[nH]c2c(=S)[nH]1,0.945165,Inactive,15021852
OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive,15212506
RIFAPENTINE,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.0718695,Active,15213390
CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.80021,Inactive,15398558
PANTOTHENIC ACID(d) Na salt,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Na+],1.0257,Inactive,15403565
TRANYLCYPROMINE SULFATE,NC1CC1c1ccccc1.O=S(=O)(O)O,1.02475,Inactive,15441076
NARINGIN,CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,1.005125,Inactive,15744167
GOSSYPOL,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.01944,Inactive,15755784
PUERARIN,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,0.850795,Inactive,15926351
ACETOHYDROXAMIC ACID,CC(=O)NO,1.08895,Inactive,16065141
ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,0.993395,Inactive,16120610
"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,0.981165,Inactive,16228121
PYRVINIUM PAMOATE,Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.99576,Inactive,16248567
LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.047809,Active,16517632
AMEZINIUM METILSULFATE,COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,0.987015,Inactive,16738066
PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,0.980575,Inactive,16748368
ELETRIPTAN HYDROBROMIDE,Br.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,1.02413,Inactive,16782714
EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,1.1072,Inactive,16857926
TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.84896,Inactive,17112874
ISOSORBIDE DINITRATE,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,1.01323,Inactive,17269185
TIMOLOL MALEATE,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O,0.974,Inactive,17280944
TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.02719,Inactive,17324980
SAFROLE,C=CCc1ccc2c(c1)OCO2,1.08155,Inactive,17474700
ARECOLINE HYDROBROMIDE,Br.COC(=O)C1=CCCN(C)C1,1.0495,Inactive,17521971
CHOLESTAN-3-ONE,CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,0.893735,Inactive,17548010
LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.852385,Inactive,17738712
PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive,18029783
NITHIAMIDE,CC(=O)Nc1ncc([N+](=O)[O-])s1,0.922725,Inactive,18076135
NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.18075,Inactive,18382309
RIBAVIRIN,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.645315,Inactive,18458323
FIROCOXIB,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.971025,Inactive,18565867
DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.12895,Inactive,18929888
RETINYL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0.857705,Inactive,18994356
DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,1.06345,Inactive,19030290
"5,7,4'-TRIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,0.851635,Inactive,19172416
ALEURETIC ACID,O=C(O)CCCCCCCC(O)C(O)CCCCCCO,1.14425,Inactive,19278828
NICERGOLINE,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,0.940535,Inactive,19681230
PROTIONAMIDE,CCCc1cc(C(N)=S)ccn1,1.08535,Inactive,19778086
METHYLPREDNISOLONE SODIUM SUCCINATE,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)[O-])C2(C)C=CC(=O)C=C12.[Na+],1.04785,Inactive,19906489
PRAZOSIN HYDROCHLORIDE [10mg],COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl,1.01848,Inactive,19954694
MEPRYLCAINE HYDROCHLORIDE,CCCNC(C)(C)COC(=O)c1ccccc1.Cl,1.02667,Inactive,20000404
AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive,20159337
PREDNISOLONE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.04955,Inactive,20220369
ACIPIMOX,Cc1cnc(C(=O)O)c[n+]1[O-],0.995565,Inactive,20609180
BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.60346,Inactive,20961843
CLEMASTINE FUMARATE,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O,1.00506,Inactive,21135240
BETULIN,C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,0.91458,Inactive,21585789
LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.93696,Inactive,21600929
"6,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,0.990205,Inactive,21718088
DIBUTYL PHTHALATE,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.1148,Inactive,21789988
LAGOCHILIN,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,0.98064,Inactive,21840960
"3,7-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,1.0821,Inactive,21870030
CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,0.55068,Inactive,21926702
ESCITALOPRAM OXALATE,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,1.0829,Inactive,21938323
DIMINAZENE ACETURATE,CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,1.0147,Inactive,22111885
LOXOPROFEN,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,1.1389,Inactive,22143321
AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive,22185018
TILMICOSIN,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,0.86416,Inactive,22196896
PRIDINOL METHANESULFONATE,CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,1.12495,Inactive,22489458
BITOSCANATE,S=C=Nc1ccc(N=C=S)cc1,1.01615,Inactive,22604832
GLYCERIN,OCC(O)CO,1.012,Inactive,22776105
PROLINE (L),O=C(O)C1CCCN1,0.975885,Inactive,22847600
YOHIMBINE HYDROCHLORIDE,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21.Cl,1.0964,Inactive,22932384
ASCORBIC ACID,O=C1OC(C(O)CO)C(O)=C1O,0.989905,Inactive,22994455
PEMPIDINE TARTRATE,CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive,23079123
IOPANIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.83173,Inactive,23173986
CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.87533,Inactive,23341536
TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,0.883015,Inactive,23358883
NEROL,CC(C)=CCCC(C)=CCO,0.884965,Inactive,23530061
BENFLUOREX HYDROCHLORIDE,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,0.81548,Inactive,23573091
DOXYCYCLINE HYDROCHLORIDE,CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl,0.059537,Active,23655703
GALANGIN,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,0.996045,Inactive,24002299
PICROPODOPHYLLIN,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,0.871335,Inactive,24046777
OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,1.07585,Inactive,24085511
4-METHYLESCULETIN,Cc1cc(=O)oc2cc(O)c(O)cc12,1.03981,Inactive,24179546
SODIUM LACTATE,CC(O)C(=O)[O-].[Na+],0.863945,Inactive,24491790
DUARTIN (-),COc1ccc(C2COc3c(ccc(O)c3OC)C2)c(OC)c1O,1.0649,Inactive,24678019
GALANTAMINE,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0.935695,Inactive,24819864
DORZOLAMIDE,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl,1.10985,Inactive,24834566
"2',4-DIHYDROXYCHALCONE",O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive,24937372
BENZOIC ACID,O=C(O)c1ccccc1,0.946375,Inactive,25058997
DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.10815,Inactive,25498093
CEFOPERAZONE,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,0.0459905,Active,25505258
ISOLEUCINE (L),CCC(C)C(N)C(=O)O,0.92251,Inactive,25665903
QUINESTROL,C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,1.02395,Inactive,25742338
SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive,25761523
OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0447265,Active,25772369
CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive,25890910
RETRORSINE,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,1.0356,Inactive,25907875
ALLANTOIN,NC(=O)NC1NC(=O)NC1=O,0.98636,Inactive,25984782
PUTRESCINE DIHYDROCHLORIDE,Cl.Cl.NCCCCN,0.99885,Inactive,26132440
EVERNIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,1.0769,Inactive,26284808
AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],1.1037,Inactive,26292191
GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],1.15235,Inactive,26451411
OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1.15885,Inactive,26454321
NATEGLINIDE,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,1.1762,Inactive,26588254
METHYL TRIMETHOXYCINNAMATE,COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,1.10085,Inactive,26604157
DANAZOL,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,1.11403,Inactive,26654809
LANOSTEROL ACETATE,CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,0.975375,Inactive,26836191
DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.955055,Inactive,26885593
METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl,1.1521,Inactive,27077246
GARCINOLIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O,1.0937,Inactive,27205253
NANOFIN,CC1CCCC(C)N1,1.10925,Inactive,27558503
NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.96378,Inactive,27804427
PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1,1.0831,Inactive,27859814
SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,1.031585,Inactive,27885462
AZTREONAM,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0498545,Active,27926044
NITRENDIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.765325,Inactive,27950404
EPINEPHRINE BITARTRATE,CNCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.1698,Inactive,28010653
LAPACHENOL,COc1cc2c(c3ccccc13)OC(C)(C)C=C2,0.89034,Inactive,28243836
AGMATINE SULFATE,N=C(N)NCCCCN.O=S(=O)(O)O,1.01835,Inactive,28444942
CARBAZOCHROME,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,0.97835,Inactive,28514357
LINDANE,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1.02666,Inactive,28658327
ISOCOTOIN,COc1cc(O)cc(O)c1C(=O)c1ccccc1,0.74555,Inactive,28775777
ETHYNODIOL DIACETATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,0.96166,Inactive,28812618
PYRIDOXINE HYDROCHLORIDE,Cc1ncc(CO)c(CO)c1O.Cl,1.0547,Inactive,28835356
DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.78665,Inactive,28884141
ENALAPRIL MALEATE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O.O=C(O)C=CC(=O)O,1.07155,Inactive,28935031
APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0628,Inactive,29084026
MENAQUINONE-4,CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,0.960465,Inactive,29557267
HEMATOPORPHYRIN,Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)c(C)c3CCC(=O)O,1.06285,Inactive,29653259
TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.11845,Inactive,29759321
CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.986015,Inactive,29772029
GUAIFENESIN,COc1ccccc1OCC(O)CO,1.1121,Inactive,29784583
PROPOFOL,CC(C)c1cccc(C(C)C)c1O,0.858835,Inactive,29828597
ADIPIC ACID,O=C(O)CCCCC(=O)O,0.966525,Inactive,29910208
HYDROCORTISONE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.0261,Inactive,30102518
LINAGLIPTIN,CC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C,0.921945,Inactive,30169757
ERYTHROMYCIN ESTOLATE,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.952925,Inactive,30205493
CITRULLINE,NC(=O)NCCCC(N)C(=O)O,1.07035,Inactive,30257331
ESTRAGOLE,C=CCc1ccc(OC)cc1,0.9027,Inactive,30298757
GENISTEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0291,Inactive,30357310
GRISEOFULVIC ACID,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,0.92479,Inactive,30389512
DESOGESTREL,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,0.990535,Inactive,30446134
ARTEMETHER,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,0.440705,Inactive,30636982
FELBINAC,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.82088,Inactive,30718252
IDAZOXAN HYDROCHLORIDE,Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2,0.93645,Inactive,30763926
BACITRACIN,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,0.75754,Inactive,30776478
AMOROLFINE HYDROCHLORIDE,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1.Cl,1.1278,Inactive,31020864
SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.358025,Inactive,31098624
DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive,31384946
VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],0.85746,Inactive,31475358
CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,0.820225,Inactive,31610000
SULFLURAMID,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.97249,Inactive,31869435
HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1.03199,Inactive,32075169
RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,1.0922,Inactive,32092037
SALVINORIN A,COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C,1.01785,Inactive,32116654
CITICOLINE,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0.96681,Inactive,32197580
DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,0.049107,Active,32261682
GUANIDINE HYDROCHLORIDE,Cl.Cl.N=C(N)N,0.937835,Inactive,32291493
AVOCATIN B,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,0.97879,Inactive,32293718
ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.049038,Active,32352002
DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.0196,Inactive,32482201
GLYCOCHOLIC ACID,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0.915715,Inactive,32565959
CIPROFIBRATE,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,1.05545,Inactive,32619913
HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,1.05415,Inactive,32743004
COLISTIN SULFATE,CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,0.0475045,Active,32780990
LEVOSULPIRIDE,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,1.0432,Inactive,33225538
GABOXADOL HYDROCHLORIDE,Cl.Oc1noc2c1CCNC2,1.06795,Inactive,33359325
APIGENIN DIMETHYL ETHER,COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,1.0689,Inactive,33439211
FIPRONIL,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0.874715,Inactive,33677831
TETROQUINONE,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.95137,Inactive,33778997
DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.10975,Inactive,33905076
ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,1.03813,Inactive,33944437
METACETAMOL,CC(=O)Nc1cccc(O)c1,1.0818,Inactive,34096931
EBASTINE,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.904095,Inactive,34114001
ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive,34210217
CLOPERASTINE HYDROCHLORIDE,Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.933365,Inactive,34426411
IDOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1.0588,Inactive,34481213
DIRITHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,0.433495,Inactive,34856987
HYDROQUINONE,Oc1ccc(O)cc1,1.14035,Inactive,35214314
AMPHOTERICIN B,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.020935,Inactive,35327280
ISOPIMPINELLIN,COc1c2ccoc2c(OC)c2oc(=O)ccc12,0.804465,Inactive,35352352
OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,1.03011,Inactive,35401471
ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl,0.89544,Inactive,35506847
AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2,1.11775,Inactive,35790632
INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1.09705,Inactive,35828817
ANDIROBIN,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(c3ccoc3)OC(=O)C3OC132,1.06915,Inactive,35886842
PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.32751,Inactive,35887016
FOMEPIZOLE HYDROCHLORIDE,Cc1cn[nH]c1.Cl,1.00834,Inactive,35947982
PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1,1.04825,Inactive,35970609
MUNDOSERONE,COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O,0.989985,Inactive,36251290
CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive,36336219
TETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl,0.0522165,Active,36517038
"CANRENOIC ACID, POTASSIUM SALT",CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-].[K+],0.952495,Inactive,36658236
FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.044175,Active,36685547
"7-OXOCALLITRISIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.12045,Inactive,36843435
BROMOPRIDE,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,1.0979,Inactive,37321019
ADRENALONE HYDROCHLORIDE,CNCC(=O)c1ccc(O)c(O)c1.Cl,1.0735,Inactive,37532778
TRIAMCINOLONE ACETONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.11425,Inactive,37616476
NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0456015,Active,37644530
NITROFURAZONE,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,0.0474375,Active,37720163
2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676
GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],1.03022,Inactive,37748663
CAPRYILIDENE,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,1.05775,Inactive,37858855
HEXAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.861725,Inactive,38020515
PAZUFLOXACIN MESYLATE,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CS(=O)(=O)O,0.04758,Active,38068870
DIMETHYLFRAXETIN,COc1cc2ccc(=O)oc2c(OC)c1OC,1.01728,Inactive,38144144
OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-],1.17255,Inactive,38146364
"7-DESACETOXY-6,7-DEHYDROGEDUNIN",CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,1.159,Inactive,38177867
FAMPRIDINE,Nc1ccncc1,1.13275,Inactive,38249140
TAZOBACTAM,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.98549,Inactive,38254101
ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive,38311850
DIPERODON HYDROCHLORIDE,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.934475,Inactive,38316672
MADECASSIC ACID,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,1.1126,Inactive,38367340
VULPINIC ACID,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.95063,Inactive,38774565
DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089
DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.0381,Inactive,38993215
CHLOROBUTANOL,CC(C)(O)C(Cl)(Cl)Cl,1.04042,Inactive,39109651
SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.06485,Inactive,39157383
VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive,39202664
OXETHAZAINE,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive,39253644
PYRETHRINS,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1.0248,Inactive,39376053
ARACHIDONIC ACID,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,0.965685,Inactive,39622244
BENZYL ALCOHOL,OCc1ccccc1,1.0281,Inactive,39847547
TELITHROMYCIN,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.0498545,Active,39907434
SCLAREOLIDE,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.873315,Inactive,39949682
PIPLARTINE,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,1.08565,Inactive,39987719
FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,1.1996,Inactive,40129621
LYNESTRENOL,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1.045525,Inactive,40195950
LEOIDIN DIMETHYL ETHER,COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)c(Cl)c(OC)c(Cl)c1O2,1.17425,Inactive,40242722
PURPUROGALLIN,O=c1c(O)cccc2cc(O)c(O)c(O)c12,0.903155,Inactive,40282268
EUGENOL,C=CCc1ccc(O)c(OC)c1,1.1026,Inactive,40638586
MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,1.10875,Inactive,40819395
MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],0.98533,Inactive,41233420
SPERMIDINE TRIHYDROCHLORIDE,Cl.Cl.Cl.NCCCCNCCCN,0.931825,Inactive,41261402
TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive,41280027
METHIONINE (L),CSCCC(N)C(=O)O,1.11375,Inactive,41318731
TENOFOVIR,CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0.983895,Inactive,41324521
ACECAINIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,0.996235,Inactive,41398678
CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1N=C1NCCN1,1.2064,Inactive,41402478
TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.963005,Inactive,41419769
CINTRIAMIDE,COc1cc(C=CC(N)=O)cc(OC)c1OC,1.0503,Inactive,41641249
LEVOSIMENDAN,CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,1.0523,Inactive,41704512
"6,3'-DIMETHOXYFLAVONE",COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1,0.877765,Inactive,41768657
BICUCULLINE (+),CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145
CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive,41869868
FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.86624,Inactive,41980728
p-ANISIC ACID,COc1ccc(C(=O)O)cc1,1.04445,Inactive,42153845
SENNOSIDE A,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,1.011915,Inactive,42223229
DOCONEXENT,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,1.05425,Inactive,42229492
KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0.914475,Inactive,42352587
PEUCENIN,CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,0.957525,Inactive,42402139
FLUROTHYL,FC(F)(F)COCC(F)(F)F,1.18135,Inactive,42627749
PODOTOTARIN,CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCCC32C)cc2c1CCC1C(C)(C)CCCC21C,1.05895,Inactive,42720585
GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],0.93258,Inactive,42811515
CARBETAPENTANE CITRATE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0842,Inactive,42969984
DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.1058,Inactive,42997183
CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1.010525,Inactive,43029004
OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.93375,Inactive,43088854
LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc(C2CN3CCSC3=N2)cc1,1.033965,Inactive,43117988
TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,0.895,Inactive,43274569
ESTRADIOL VALERATE,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,0.872515,Inactive,43283249
ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,1.0727,Inactive,43372623
PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.76077,Inactive,43375785
"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.186,Inactive,43407199
METARAMINOL BITARTRATE,CC(N)C(O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O,0.957275,Inactive,43416482
SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive,43448275
SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+],0.933895,Inactive,43704248
"5-HYDROXY-2',4',7,8-TETRAMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1,0.98705,Inactive,43722904
BEXAROTENE,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,1.04135,Inactive,43735557
MERCAPTOPURINE,S=c1[nH]cnc2nc[nH]c12,0.82224,Inactive,43738261
BORNEOL,CC1(C)C2CCC1(C)C(O)C2,0.908065,Inactive,43774312
7-DEACETYLKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,0.98101,Inactive,43828592
DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl,1.1237,Inactive,43881524
MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1.092,Inactive,43882464
MEPIROXOL,[O-][n+]1cccc(CO)c1,1.010235,Inactive,43939942
LOFEXIDINE  HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl,1.02071,Inactive,44007989
MEDRYSONE,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0.934815,Inactive,44074503
CEFADROXIL,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,0.98552,Inactive,44144396
OXFENDAZOLE,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive,44260845
TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.01194,Inactive,44569668
XANTHONE,O=c1c2ccccc2oc2ccccc12,1.03138,Inactive,44741891
SPIRONOLACTONE,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,1.1142,Inactive,44849141
USNIC ACID,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,1.09915,Inactive,44861008
OLOPATADINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,0.044173,Active,44861161
TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,1.13155,Inactive,45078859
DERRUSNIN,COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,0.941255,Inactive,45086186
DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.858705,Inactive,45089598
CETYLPYRIDINIUM CHLORIDE,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],0.071299,Active,45211830
ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.91772,Inactive,45265514
TOPIRAMATE,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.850465,Inactive,45588709
MEVALONIC ACID LACTONE,CC1(O)CCOC(=O)C1,0.907555,Inactive,45607535
ALTHIAZIDE,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,1.08395,Inactive,45659966
ISOOSAJIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1,1.00002,Inactive,45746465
EMPAGLIFLOZIN,OC1OC(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(O)C(O)C1O,1.0144,Inactive,45777879
NOVOBIOCIN SODIUM,COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.70124,Inactive,46026658
STREPTOMYCIN SULFATE [5mM; 10% aq DMSO + 5mM ethanolamine],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O,1.11055,Inactive,46046048
alpha-LAPACHONE,CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,1.01302,Inactive,46068063
FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1.0283,Inactive,46110936
OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.096,Inactive,46153384
EVANS BLUE,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+],2.2632,Inactive,46236005
CHLORAMINE-T,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],1.0495,Inactive,46242811
ADELMIDROL,O=C(CCCCCCCC(=O)NCCO)NCCO,0.892175,Inactive,46486992
SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive,46620010
PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.118,Inactive,46691242
BUFEXAMAC,CCCCOc1ccc(CC(=O)NO)cc1,0.85675,Inactive,46927055
EMTRICITABINE,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.06365,Inactive,47057150
"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06935,Inactive,47204347
IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+],0.941185,Inactive,47224380
DIMETHYLSULFONE,CS(C)(=O)=O,1.04825,Inactive,47247926
GLICLAZIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,1.08865,Inactive,47408462
ANTIPYRINE,Cc1cc(=O)n(-c2ccccc2)n1C,1.01528,Inactive,47661850
SULFANILATE ZINC,Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Zn+2],1.02745,Inactive,47667188
SALIDROSIDE,OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,0.95771,Inactive,47730452
METHYL CHOLATE,COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0284,Inactive,47781224
RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.09525,Inactive,47787980
THIOSTREPTON,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,1.13485,Inactive,47802422
OXYMATRINE,O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34,1.002445,Inactive,47821098
NONIVAMIDE,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0.96778,Inactive,47853600
ACETRIAZOIC ACID,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,1.15935,Inactive,48407693
SITAGLIPTIN PHOSPHATE,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,0.870365,Inactive,48445008
NITROMIDE,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.92555,Inactive,48452209
ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.73928,Inactive,48778541
DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,1.0943,Inactive,48784870
2-HYDROXYXANTHONE,O=c1c2ccccc2oc2ccc(O)cc12,1.11195,Inactive,49055686
BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.841655,Inactive,49130007
EQUILIN,CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,0.988065,Inactive,49281494
TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.119,Inactive,49388145
FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive,49469043
ROCURONIUM BROMIDE,C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1.[Br-],1.0301,Inactive,49752317
METHYLPREDNISOLONE,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,1.1766,Inactive,49763061
DIHYDROTANSHINONE I,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,1.1289,Inactive,49841734
EXALAMIDE,CCCCCCOc1ccccc1C(N)=O,0.944595,Inactive,50555706
"3,4,5-TRIMETHOXYBENZALDEHYDE",COc1cc(C=O)cc(OC)c1OC,1.04195,Inactive,50593492
AMYGDALIN,N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,1.05205,Inactive,50730579
NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,1.06025,Inactive,50951430
CHLORQUINALDOL,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1.09895,Inactive,50963841
CARGLUMIC ACID,NC(=O)NC(CCC(=O)O)C(=O)O,1.057535,Inactive,51212352
RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+],1.0804,Inactive,51515523
ACETYL-L-LEUCINE,CC(=O)NC(CC(C)C)C(=O)O,0.91205,Inactive,51536456
AVERMECTIN A1a,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(OC)C(C)=CC(C(=O)O1)C34O)O2,0.94853,Inactive,51632464
BEKANAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.048321,Active,51738467
ALRESTATIN,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.98984,Inactive,51753132
LAWSONE,O=C1C=C(O)C(=O)c2ccccc21,0.89072,Inactive,51820926
KHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.1458,Inactive,51889968
ESCIN,CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C,0.73998,Inactive,51908620
THIAMPHENICOL,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.37493,Inactive,52096759
ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.01255,Inactive,52458925
PTAEROXYLIN,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,0.97833,Inactive,52783068
CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,0.86334,Inactive,52802900
METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive,52933413
METHYL ORSELLINATE,COC(=O)c1c(C)cc(O)cc1O,0.963815,Inactive,52966225
TRICAINE MESYLATE,CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O,1.0261,Inactive,53006257
FENOTEROL HYDROBROMIDE,Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,1.00655,Inactive,53192000
MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.9799,Inactive,53253223
DIOSMIN,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,1.1107,Inactive,53292928
PIMETHIXENE MALEATE,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,0.96668,Inactive,53325143
DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,0.88096,Inactive,53585599
ETHYL VANILLIN,CCOc1cc(C=O)ccc1O,0.910635,Inactive,54286052
OXOLAMINE CITRATE,CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.96772,Inactive,54320379
ISOPOMIFERIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.98141,Inactive,54378811
FERULIC ACID,COc1cc(C=CC(=O)O)ccc1O,0.84644,Inactive,54397532
MIMOSINE,NC(Cn1ccc(=O)c(O)c1)C(=O)O,0.98291,Inactive,54399509
DENATONIUM BENZOATE,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,1.01026,Inactive,54566286
DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],1.0534,Inactive,54659231
DIMETHYLCAFFEIC ACID,COc1ccc(C=CC(=O)O)cc1OC,0.96805,Inactive,54677079
CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.053733,Active,54985976
GESTODENE,C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.035835,Inactive,55039937
CHRYSIN,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,1.102615,Inactive,55064007
PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.876785,Inactive,55108940
PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0.93107,Inactive,55122521
URAPIDIL HYDROCHLORIDE,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,0.93208,Inactive,55141838
KYNURENINE,Nc1ccccc1C(=O)CC(N)C(=O)O,0.877725,Inactive,55173679
RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0495885,Active,55244835
BENZETHONIUM CHLORIDE,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],0.046906,Active,55282237
FENCLONINE (+/-),Cl.NC(Cc1ccc(Cl)cc1)C(=O)O,0.98587,Inactive,55287451
SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.985135,Inactive,55375726
HARMINE,COc1ccc2c(c1)[nH]c1c(C)nccc12,0.896595,Inactive,55592621
ORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)C(=O)O,0.979095,Inactive,55735961
ZINC UNDECYLENATE [4mM],C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2],0.885375,Inactive,55772950
TROXERUTIN,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,1.04698,Inactive,56072019
CARMOFUR,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.46268,Inactive,56240604
TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.86076,Inactive,56270100
KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.92755,Inactive,56362568
MONOCROTALINE,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,0.99342,Inactive,56408063
AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive,56455037
beta-AMYRIN BENZOATE,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,0.896395,Inactive,56750920
NORSTICTIC ACID,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,0.9478,Inactive,57059289
VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.0915,Inactive,57098901
4-NAPHTHALIMIDOBUTYRIC ACID,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,1.0991,Inactive,57131165
3alpha-ACETOXYDIHYDRODEOXYGEDUNIN,CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C,1.019,Inactive,57139006
CANDICIDIN,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,1.1135,Inactive,57150390
PHENYLMERCURIC ACETATE,CC(=O)O[Hg]c1ccccc1,0.0564305,Active,57193273
ASTRAGALOSIDE IV,CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,0.914235,Inactive,57304637
CANAGLIFLOZIN,Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,0.979825,Inactive,57583984
PROADIFEN HYDROCHLORIDE,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,0.943395,Inactive,57585805
ENOXOLONE,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0.894225,Inactive,57611862
AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,1.024895,Inactive,57652144
ESTRADIOL,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,1.014045,Inactive,57688799
AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive,57741989
ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,1.08765,Inactive,57935960
ARTESUNATE,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,0.895105,Inactive,58050167
PEMETREXED,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],1.1315,Inactive,58222308
HELICIN,O=Cc1ccccc1OC1OC(CO)C(O)C(O)C1O,1.0651,Inactive,58334607
LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.700995,Inactive,58373987
4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0902,Inactive,58548800
ASTAXANTHIN,CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C,1.0264,Inactive,58565520
PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive,58679613
NALTREXONE HYDROCHLORIDE,Cl.O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,1.03235,Inactive,58729767
CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.859985,Inactive,58751177
TROPISETRON HYDROCHLORIDE,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,1.1271,Inactive,59119296
SUCCINYLSULFATHIAZOLE,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.104,Inactive,59356694
CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12,0.11102,Active,59373950
ARSANILIC ACID,Nc1ccc([As](=O)(O)O)cc1,0.95515,Inactive,59492028
CHLOROQUINE DIPHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,1.13575,Inactive,59552918
CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active,59856225
OMEGA-3-ACID ESTERS (EPA shown),CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,0.902335,Inactive,59895375
XANTHOPTERIN,Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1,0.857875,Inactive,60006572
ETHINYL ESTRADIOL,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,0.81703,Inactive,60187623
CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive,60376332
FENBUFEN,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,1.02905,Inactive,60423471
DIGOXIN,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,1.12685,Inactive,60452581
TRIFLUMURON,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,1.10005,Inactive,60500565
PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.91724,Inactive,60546287
NORGESTIMATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,0.91553,Inactive,60595347
CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.46338,Inactive,60630685
VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,0.999255,Inactive,60645398
CYCLOPAMINE,CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,1.04573,Inactive,60758911
VERATRINE HYDROCHLORIDE,CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.Cl,1.07365,Inactive,60795997
SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.1837,Inactive,60963567
CABAZITAXEL,COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,0.892115,Inactive,61091489
RIBOSTAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.779595,Inactive,61137124
CLAVULANATE LITHIUM,O=C(O)C1C(=CCO)OC2CC(=O)N21.[LiH],0.911965,Inactive,61296708
CLENBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl,1.0819,Inactive,61381080
DICLORALUREA,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,1.2084,Inactive,61560140
ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.1077,Inactive,61873189
BRAZILEIN,O=C1C=C2CC3(O)COc4cc(O)ccc4C3=C2C=C1O,1.11995,Inactive,61977582
METHOTREXATE HYDRATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.O,0.94322,Inactive,62063949
ERGOCALCIFEROL,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive,62097008
CORYNANTHINE,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,1.0049,Inactive,62184198
SUCRALFATE [5mM],O=S(=O)(OCC1OC(OC2(COS(=O)(=O)O[AlH3](O)O)OC(COS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C2OS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O,1.15745,Inactive,62332063
BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1,0.93138,Inactive,62455020
DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.06835,Inactive,62469544
FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive,62520897
INOSITOL,OC1C(O)C(O)C(O)C(O)C1O,1.1044,Inactive,62546456
AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,0.97636,Inactive,62554421
BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.759105,Inactive,62726267
BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.20171,Inactive,62875211
METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,1.10345,Inactive,63118944
CORTEXOLONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,1.1381,Inactive,63142315
AMINACRINE,Nc1c2ccccc2nc2ccccc12,0.0461185,Active,63210426
TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O,0.91449,Inactive,63334115
CAPOBENIC ACID,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,1.12445,Inactive,63349168
PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,1.0773,Inactive,63414308
AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,1.21835,Inactive,63581312
10-HYDROXYCAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,1.00212,Inactive,63717255
TICARCILLIN DISODIUM,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],1.1487,Inactive,63833183
DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.0489455,Active,64078198
TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.973075,Inactive,64140531
MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C,1.006135,Inactive,64188042
VINCAMINE,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,1.13565,Inactive,64200153
OXALIPLATIN,NC1CCCCC1N.O=C1O[Pt]OC1=O,0.99271,Inactive,64219800
DICTAMNINE,COc1c2ccccc2nc2occc12,0.69733,Inactive,64292186
MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0.93061,Inactive,64340083
MEQUINOL,COc1ccc(O)cc1,1.004905,Inactive,64347191
VALACYCLOVIR HYDROCHLORIDE,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,0.942075,Inactive,64355395
DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive,64382489
RHODOCLADONIC ACID,COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,1.06615,Inactive,64510067
GLUCOSAMINE HYDROCHLORIDE,Cl.NC1C(O)OC(CO)C(O)C1O,1.1926,Inactive,64559427
PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1,1.06895,Inactive,64653388
CYSTEINE HYDROCHLORIDE,Cl.NC(CS)C(=O)O,1.00666,Inactive,64915947
HECOGENIN,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,0.91267,Inactive,64967769
ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.0798,Inactive,65072741
CANAVANINE,N=C(N)NOCCC(N)C(=O)O,0.83165,Inactive,65120478
CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],0.365255,Inactive,65341452
CAPTAMINE,CN(C)CCS,0.895535,Inactive,65404722
BISOCTRIZOLE,CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1,1.05955,Inactive,65422950
BISMUTH SUBSALICYLATE,O=C1O[Bi](O)Oc2ccccc21,1.0506,Inactive,65437165
CYCLANDELATE,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,1.08705,Inactive,65479627
"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)OC1CC2C(C)(C)C=CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.15525,Inactive,65791283
CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,1.009085,Inactive,65901274
CEFTRIAXONE SODIUM TRIHYDRATE,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.0493745,Active,65925565
TERBINAFINE HYDROCHLORIDE,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.98515,Inactive,66145185
TOREMIFENE CITRATE,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.721755,Inactive,66213636
GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,0.930015,Inactive,66390311
THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,1.00291,Inactive,66403252
HALCINONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,0.978085,Inactive,66431175
PICROTIN,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0.925955,Inactive,66464175
"2',5'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,0.897105,Inactive,66475999
AZITHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0.0435055,Active,66612692
SINAPIC ACID METHYL ETHER,COc1cc(C=CC(=O)O)cc(OC)c1OC,1.0699,Inactive,66719830
DEXFOSFOSERINE HYDROCHLORIDE,Cl.NC(COP(=O)(O)O)C(=O)O,1.07945,Inactive,66788924
VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.18045,Inactive,66822542
DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,1.13965,Inactive,67079523
PANTOPRAZOLE,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.03658,Inactive,67263986
DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.98516,Inactive,67614997
GLUCITOL-4-GLUCOPYANOSIDE,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.990665,Inactive,67645337
SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive,67677119
BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.93822,Inactive,67677248
"1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN",CC1(C)C(O)CC(=O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.0936,Inactive,67774843
FLUOROMETHOLONE,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.080425,Inactive,67829056
PERUVOSIDE,COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1.029,Inactive,67829714
LEVONORGESTREL,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.1532,Inactive,67837767
DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.04635,Inactive,67919594
NYLIDRIN HYDROCHLORIDE,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.0155,Inactive,67955278
OXOLINIC ACID,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],0.0481735,Active,67991251
METACRESOL,Cc1cccc(O)c1,0.976545,Inactive,68023476
FLUTICASONE PROPIONATE,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.97106,Inactive,68091907
INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.919045,Inactive,68232779
CHLOROGENIC ACID,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,1.03725,Inactive,68317475
LEUCODIN,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,0.75751,Inactive,68422175
FURALTADONE,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.5745,Inactive,68580200
DIDANOSINE,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,0.609115,Inactive,68645750
PREDNISOLONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,1.01765,Inactive,68650762
MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.84944,Inactive,68663062
FURAZOLIDONE,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,0.045735,Active,68769304
TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.0714,Inactive,68795074
DEHYDROCHOLATE SODIUM,CC(CCC(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.[Na+],1.0022,Inactive,68822117
ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive,68839502
FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.0911,Inactive,68866473
SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.972465,Inactive,68873314
ACEDOBEN,CC(=O)Nc1ccc(C(=O)O)cc1,1.0218,Inactive,68922618
FUSIDIC ACID,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,1.1217,Inactive,68955871
HUPERZINE A,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive,69191848
HOMIDIUM BROMIDE,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],0.91453,Inactive,69338722
RUTILANTINONE,CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC,1.053355,Inactive,69533290
OXANTEL PAMOATE,CN1CCCN=C1C=Cc1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,1.1042,Inactive,69538746
BETAMETHASONE SODIUM PHOSPHATE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.1008,Inactive,69657324
SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive,69886937
ACONITIC ACID,O=C(O)C=C(CC(=O)O)C(=O)O,1.062525,Inactive,69927666
GLUTAMINE (D),NC(=O)CCC(N)C(=O)O,0.953325,Inactive,69974400
BUTYLATED HYDROXYTOLUENE,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.01535,Inactive,70052720
UNDECYLENIC ACID,C=CCCCCCCCCC(=O)O,0.953645,Inactive,70118206
AVOCADENOFURAN,C=CCCCCCCCCCCCc1ccco1,0.98594,Inactive,70469358
ZANAMIVIR,CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,1.0948,Inactive,70549499
JAMAICIN,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,0.976955,Inactive,70615483
PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0496,Inactive,70725982
VINPOCETINE,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,1.0845,Inactive,70737359
ALTRENOGEST,C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,1.0823,Inactive,70810244
"3',6-DIHYDROXYFLAVONE",O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,0.98169,Inactive,70934771
ISOPEONOL,COc1cc(O)ccc1C(C)=O,1.02965,Inactive,71182075
ETHANOLAMINE OLEATE,CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,0.665335,Inactive,71264959
ASPIRIN,CC(=O)Oc1ccccc1C(=O)O,1.0289,Inactive,71308230
ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0.95817,Inactive,71353774
PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)C=CC(=O)O,1.08745,Inactive,71412146
TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0446025,Active,71564820
BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01665,Inactive,71643669
AMSACRINE,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1.02302,Inactive,71734936
DIHYDROCARYOPHYLLEN-5-ONE,C=C1CCC(=O)C(C)CCC2C1CC2(C)C,0.92017,Inactive,71749475
ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive,71872805
DIMETHOATE,CNC(=O)CSP(=S)(OC)OC,1.07185,Inactive,71939544
PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.976425,Inactive,72653488
DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.0643395,Active,72717720
SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.087,Inactive,72851091
"5,7,4'-TRIMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,1.08185,Inactive,73061467
SUCCIMER,O=C(O)C(S)C(S)C(=O)O,0.663605,Inactive,73074534
TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.10795,Inactive,73422530
CLORGILINE HYDROCHLORIDE,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive,73478996
 4-METHOXY-4'-HYDROXY-DALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,1.05785,Inactive,73605986
PYRAZINAMIDE,NC(=O)c1cnccn1,1.08865,Inactive,73722151
TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.888275,Inactive,73725653
HYDROCORTISONE HEMISUCCINATE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.96093,Inactive,73776199
HYDROQUINIDINE,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1.09625,Inactive,73835094
BUTOPYRONOXYL,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive,73839634
DAPOXETINE HYDROCHLORIDE,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1.Cl,0.68552,Inactive,73998383
AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,1.01153,Inactive,74017243
TILETAMINE HYDROCHLORIDE,CCNC1(c2cccs2)CCCCC1=O.Cl,1.03175,Inactive,74252291
FROVATRIPTAN SUCCINATE,CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,1.017015,Inactive,74342730
7-METHOXYCHROMONE,COc1ccc2c(=O)ccoc2c1,0.85073,Inactive,74350411
NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.799835,Inactive,74544990
BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.883045,Inactive,74855011
CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,1.0429,Inactive,75013151
HEXYLRESORCINOL,CCCCCCc1ccc(O)cc1O,0.47322,Inactive,75038017
COUMARIN,O=c1ccc2ccccc2o1,1.08715,Inactive,75153886
HYDROXYTOLUIC ACID,Cc1cccc(C(=O)O)c1O,1.02995,Inactive,75320583
RAMIPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive,75328834
MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.04765,Inactive,75399033
CINCHONIDINE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.951225,Inactive,75610227
NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.Cl,1.1064,Inactive,75863766
GANCICLOVIR HYDRATE,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.O,1.04652,Inactive,75867748
IMIQUIMOD HYDROCHLORIDE,CC(C)Cn1cnc2c(N)nc3ccccc3c21.Cl,1.09455,Inactive,75980768
HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,1.19065,Inactive,76036299
IZALPININ,COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1,1.016075,Inactive,76180731
GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,1.09405,Inactive,76222529
D-(-)-FRUCTOSE ,OCC1OC(O)(CO)C(O)C1O,1.1126,Inactive,76471677
IPRIFLAVONE,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,1.1165,Inactive,76519072
SCLAREOL,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,0.9532,Inactive,76522980
FORMONONETIN,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,1.053,Inactive,76576979
SISOMICIN SULFATE,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)O,1.1784,Inactive,76833490
CLOFIBRIC ACID,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.99282,Inactive,77171639
SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F,1.1958,Inactive,77203649
BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive,77536611
ENTACAPONE,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive,77687447
JASMONE,CCC=CCC1=C(C)CCC1=O,0.878335,Inactive,77763700
EUPHOL,CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,0.91795,Inactive,77947939
BERBAMINE HYDROCHLORIDE,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl,1.03435,Inactive,77983255
RETINOL,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0.99346,Inactive,78219992
VESAMICOL HYDROCHLORIDE,Cl.OC1CCCCC1N1CCC(c2ccccc2)CC1,1.12595,Inactive,78229404
ENROFLOXACIN,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.044921,Active,78269705
FAMOTIDINE,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,1.00365,Inactive,78270384
PROTRYPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl,1.10175,Inactive,78342222
BILIRUBIN,C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,1.0944,Inactive,78362017
PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.07575,Inactive,78817957
THIOPHANATE METHYL,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.007535,Inactive,79391569
ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,0.804295,Inactive,79399535
SARSASAPOGENIN,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.92409,Inactive,79427797
PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],1.04885,Inactive,79496080
GUAIAZULENE,Cc1ccc(C(C)C)cc2c(C)ccc1-2,1.09465,Inactive,79560866
TESTOSTERONE PROPIONATE,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0.94992,Inactive,79633044
EMICYMARIN,COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1O,0.943355,Inactive,79700995
OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,0.94793,Inactive,79764696
4-HYDROXYCHALCONE,O=C(C=Cc1ccc(O)cc1)c1ccccc1,0.93108,Inactive,79904295
SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,0.99186,Inactive,79988380
"6-(3,4-METHYLENEDIOXYSTYRYL)-alpha-PYRONE",O=c1cccc(C=Cc2ccc3c(c2)OCO3)o1,1.06244,Inactive,80105067
HYDROXYPROGESTERONE,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0332,Inactive,80112786
HOMOPTEROCARPIN,COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,0.892985,Inactive,80153232
TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,1.012765,Inactive,80382547
SALICYL ALCOHOL,OCc1ccccc1O,1.1431,Inactive,80435243
ISONIAZID,NNC(=O)c1ccncc1,1.04188,Inactive,80513532
ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl,0.97962,Inactive,80530534
ETHISTERONE,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0627,Inactive,80572981
DIALLYL SULFIDE,C=CCSCC=C,1.000635,Inactive,80630529
MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,1.06436,Inactive,80752299
XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.03525,Inactive,80897472
EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1.Cl,1.016995,Inactive,80908055
CIMETIDINE,CNC(=NC#N)NCCSCc1nc[nH]c1C,1.07765,Inactive,80946631
BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-],1.132,Inactive,81264041
SEROTONIN HYDROCHLORIDE,Cl.NCCc1c[nH]c2ccc(O)cc12,0.880305,Inactive,81265237
ESTRAMUSTINE,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,0.99211,Inactive,81266871
SULFAGUANIDINE,N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.8666,Inactive,81286572
beta-LAPACHONE,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,1.144,Inactive,81412286
BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,1.0944,Inactive,81566695
DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive,81569319
HYDROXYUREA,NC(=O)NO,1.0733,Inactive,81663603
ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.921075,Inactive,81740774
1-MONOPALMITIN,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.9336,Inactive,81810894
DIOSGENIN,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.93303,Inactive,81993055
NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.19725,Inactive,82197242
CRINAMINE,COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5,1.09885,Inactive,82371364
SYRINGOL,COc1cccc(OC)c1O,1.076,Inactive,82461671
EFAROXAN HYDROCHLORIDE,CCC1(C2=NCCN2)Cc2ccccc2O1.Cl,0.88257,Inactive,82564264
TRANEXAMIC ACID,NCC1CCC(C(=O)O)CC1,1.1156,Inactive,82578261
PARACHLOROPHENOL,Oc1ccc(Cl)cc1,1.00285,Inactive,82698521
COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1.008575,Inactive,82748312
EPRINOMECTIN,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.997045,Inactive,82974910
HEMATEIN,O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,1.10255,Inactive,83001779
DEFLAZACORT,CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,1.11025,Inactive,83180103
ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,0.995235,Inactive,83247773
CEDRELONE,CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,1.07395,Inactive,83256684
PREDNISOLONE SODIUM PHOSPHATE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.07455,Inactive,83302401
BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],1.0591,Inactive,83386829
BURAMATE,O=C(NCc1ccccc1)OCCO,1.0768,Inactive,83412069
CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+],0.051658,Active,83467402
AMBROXOL HYDROCHLORIDE,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,1.0907,Inactive,83511000
NATAMYCIN,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,1.13945,Inactive,83588148
BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.887475,Inactive,83611884
TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1,1.03235,Inactive,83741309
LIOTHYRONINE (L- isomer) SODIUM,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.95125,Inactive,83862514
DIPICOLINIC ACID,O=C(O)c1cccc(C(=O)O)n1,0.89073,Inactive,83968990
TAURINE,NCCS(=O)(=O)O,1.0981,Inactive,84004080
ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,1.0059,Inactive,84192884
GABAPENTIN,NCC1(CC(=O)O)CCCCC1,0.871945,Inactive,84234915
METHAZOLAMIDE,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.97432,Inactive,84299221
IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1.048025,Inactive,84309377
TRIGONELLINE,C[n+]1cccc(C(=O)[O-])c1,0.93377,Inactive,84360097
SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+],1.0264,Inactive,84480702
NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.912425,Inactive,84512392
GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0431175,Active,84613517
CARMINIC ACID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,1.09905,Inactive,84753700
TRAMIPROSATE,NCCCS(=O)(=O)O,0.97145,Inactive,84892078
ACETYLCYSTEINE,CC(=O)NC(CS)C(=O)O,1.09485,Inactive,84907684
3beta-HYDROXYCHOL-5-ENIC ACID,CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.0615,Inactive,85227697
LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.95521,Inactive,85283355
DAPAGLIFLOZIN,CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,0.905945,Inactive,85286348
PHENOBARBITAL,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,1.0268,Inactive,85478953
HYGROMYCIN B,CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O,0.94917,Inactive,85687243
FENSPIRIDE HYDROCHLORIDE,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.96011,Inactive,85902732
CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1.[Na+],0.79701,Inactive,85922843
HEXAMETHYLQUERCETAGETIN,COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,1.17855,Inactive,85950107
ACEDAPSONE,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1.13045,Inactive,86123539
CYCLAMIC ACID,O=S(=O)(O)NC1CCCCC1,1.07355,Inactive,86234992
SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.20025,Inactive,86276579
GRISEOFULVIN,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0757,Inactive,86331217
DIBEKACIN,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,0.94674,Inactive,86371149
"2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID",COc1ccc(C(=O)O)c(O)c1OC,1.03455,Inactive,86391866
TOPOTECAN HYDROCHLORIDE,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,1.0943,Inactive,86507309
TROMETHAMINE,NC(CO)(CO)CO,1.1219,Inactive,86557974
ENTANDROPHRAGMIN,CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.98159,Inactive,86621231
PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.88583,Inactive,86712352
TETRABENAZINE ,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.989435,Inactive,86731351
BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1.0682,Inactive,86793897
CARYOPHYLLENE [t(-)],C=C1CC=C(C)CCC2C1CC2(C)C,1.089,Inactive,86846785
TAMOXIFEN CITRATE,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.642465,Inactive,86898894
MIZORIBINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,0.96806,Inactive,87123606
HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,1.1529,Inactive,87199496
CEFUROXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.0464255,Active,87321960
METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive,87452685
THIODIGLYCOL,OCCSCCO,0.91528,Inactive,87539212
FOSINOPRIL SODIUM,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C.[Na+],1.0056,Inactive,87579966
METHYL DEOXYCHOLATE,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,1.00515,Inactive,87590242
ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.14685,Inactive,87706180
PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,0.928905,Inactive,87803843
SINOMENINE,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive,87816382
DIHYDROATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,0.957625,Inactive,87836264
ESCULIN MONOHYDRATE,O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.073075,Inactive,87904899
NOREPINEPHRINE TARTRATE,NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.12015,Inactive,87988899
VOGLIBOSE,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,1.05097,Inactive,88154594
EPIESTRIOL,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,1.06535,Inactive,88218771
NONOXYNOL-9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0.99581,Inactive,88383989
ACETYL-DIHYDRO-7-EPIKHIVORIN,CC(=O)OC1CC2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(OC(C)=O)C5OC543)C2(C)C(OC(C)=O)C1,1.0894,Inactive,88384311
TRICHLOROETHYLENE,ClC=C(Cl)Cl,1.1251,Inactive,88423857
PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.937985,Inactive,88432477
MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive,88447197
FLUBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive,88576722
XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,1.021375,Inactive,88733285
ETHAMIVAN,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.11545,Inactive,88959874
PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.91331,Inactive,89120587
CLOPIDOL,Cc1nc(C)c(Cl)c(O)c1Cl,1.14595,Inactive,89120876
EMETINE DIHYDROCHLORIDE,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl,1.18795,Inactive,89240197
BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.11105,Inactive,89264815
PAEONOL,COc1ccc(C(C)=O)c(O)c1,0.860815,Inactive,89425968
"DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,1.0464,Inactive,89474911
TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,0.951675,Inactive,89646680
CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,1.1878,Inactive,89656318
DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl,0.98247,Inactive,89664412
7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0.945025,Inactive,89935338
CEPHARANTHINE,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,0.844485,Inactive,89954262
PIPERONYLIC ACID,O=C(O)c1ccc2c(c1)OCO2,0.85251,Inactive,90035406
TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive,90105920
FISETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.824765,Inactive,90134625
MYRICETIN,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,1.04655,Inactive,90151463
CONVALLATOXIN,CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,1.15045,Inactive,90183409
CARAPIN-8(9)-ENE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C1(C)C2=O,1.0186,Inactive,90411042
FLUNIXIN MEGLUMINE,CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0424,Inactive,90464533
SECURININE,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,1.02889,Inactive,90469382
APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,1.04625,Inactive,90527965
QUININE HDROCHLORIDE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cl,1.06625,Inactive,90567337
PHTHALYLSULFATHIAZOLE,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04255,Inactive,90672563
URSOCHOLANIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C,1.0678,Inactive,90673190
PELARGONIC ACID,CCCCCCCCC(=O)O,0.880595,Inactive,90946848
SOLIDAGENONE,CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,1.0332,Inactive,91032587
NIFUROXAZIDE,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0.97335,Inactive,91136660
METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.046349,Active,91316465
PRANOPROFEN,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.302435,Inactive,91340804
AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive,91566649
DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.80824,Inactive,91756397
RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.997875,Inactive,91768838
TRIPTOLIDE,CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,0.94692,Inactive,91962668
METHYLDOPA,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,1.1062,Inactive,92022173
d-LIMONENE,C=C(C)C1CC=C(C)CC1,0.97469,Inactive,92162184
FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.972675,Inactive,92173447
ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,1.05115,Inactive,92249107
DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl,1.03015,Inactive,92526941
KATACINE,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2,0.98533,Inactive,92780427
SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.98728,Inactive,92841977
LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.01395,Inactive,92858096
ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,1.038935,Inactive,93015849
NEOMYCIN TRISULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.1991,Inactive,93121534
IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,0.907295,Inactive,93182779
AVANAFIL,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,1.03605,Inactive,93364797
NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.0746,Inactive,93424520
BETAMETHASONE ACETATE,CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.912835,Inactive,93617863
PTEROSTILBENE,COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,0.795585,Inactive,93691195
ROLIPRAM,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.06145,Inactive,93722697
CAPTOPRIL,CC(CS)C(=O)N1CCCC1C(=O)O,1.04695,Inactive,93744574
PIDOLIC ACID,O=C1CCC(C(=O)O)N1,0.95818,Inactive,94002719
PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00006,Inactive,94152633
CHLORMADINONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,1.04495,Inactive,94286953
METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.11645,Inactive,94322130
GALANGIN 3-O-METHYL ETHER,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,0.997715,Inactive,94324636
FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.83124,Inactive,94325157
PENBUTOLOL SULFATE,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=S(=O)(O)O,0.86272,Inactive,94569870
FlUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1.031615,Inactive,94585381
DICHLORISONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,1.12435,Inactive,94641786
ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.906565,Inactive,94645383
ALVERINE CITRATE,CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.88079,Inactive,94660609
PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.0947,Inactive,94672305
OZAGREL HYDROCHLORIDE,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,0.95254,Inactive,94789836
MECLOFENOXATE HYDROCHLORIDE,CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl,0.94033,Inactive,95129735
PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl,1.01248,Inactive,95144456
CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,0.55934,Inactive,95314802
TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.82304,Inactive,95337471
HETACILLIN POTASSIUM,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+],0.0443235,Active,95413871
POMIFERIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,1.01386,Inactive,95616282
MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,1.1355,Inactive,95821763
SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,0.977945,Inactive,95838380
MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O,1.0293,Inactive,96088923
RHETSININE,CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,0.95351,Inactive,96145938
ISOVALERAMIDE,CC(C)CC(N)=O,1.0761,Inactive,96198794
DIACETAMATE,CC(=O)Nc1ccc(OC(C)=O)cc1,0.88893,Inactive,96226411
QUINIDINE GLUCONATE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO,0.94905,Inactive,96375306
MITRAPHYLLINE,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,1.0145,Inactive,96487619
MORANTEL CITRATE,Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.986325,Inactive,96591575
LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,1.15185,Inactive,96711135
CHLORHEXIDINE DIHYDROCHLORIDE,Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0.0422955,Active,96854074
ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,1.017885,Inactive,96861498
"HYDRASTINE (1R, 9S)",COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,1.08575,Inactive,96863186
BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.027825,Inactive,97212702
ETHYL ORSELLINATE,CCOC(=O)c1c(C)cc(O)cc1O,0.996745,Inactive,97318140
MEXICANOLIDE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.085,Inactive,97425044
METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12,0.905025,Inactive,97549743
DIMETHICONE (1%/ DMSO),C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0.893865,Inactive,97582241
LEVOTHYROXINE SODIUM,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.99399,Inactive,97668590
LUPANINE PERCHLORATE,O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive,97848172
DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1.Cl,1.0255,Inactive,97971870
NORETHYNODREL,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,1.14835,Inactive,98171827
RESVERATROL,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,1.03735,Inactive,98215629
METHOPRENE (S),COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,0.81555,Inactive,98292921
ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-],1.0492,Inactive,98428005
beta-CARYOPHYLLENE ALCOHOL,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,1.09885,Inactive,98521080
NONIC ACID,CCCCCC(CC(=O)O)C(=O)O,0.97315,Inactive,98597386
PERINDOPRILAT,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,1.01671,Inactive,98622630
BEZAFIBRATE,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,1.02105,Inactive,98942635
RONIDAZOLE,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0.98022,Inactive,98945210
GAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,1.007695,Inactive,99239134
ROCCELLIC ACID,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,1.006735,Inactive,99275533
AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.792665,Inactive,99349341
SURAMIN HEXASODIUM,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],0.99196,Inactive,99421124
GEDUNOL,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,0.99785,Inactive,99770571
PRASTERONE ACETATE,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,1.0688,Inactive,99956106
COLCHICEINE,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2,1.028995,Inactive,99997159