diff --git "a/example-data/stokes20-eco-1000.csv" "b/example-data/stokes20-eco-1000.csv"
--- "a/example-data/stokes20-eco-1000.csv"
+++ "b/example-data/stokes20-eco-1000.csv"
@@ -1,1001 +1,1001 @@
-Name,SMILES,Mean_Inhibition,Activity,id,pubchem_id
-FOSFOMYCIN CALCIUM,CC1OC1P(=O)([O-])[O-].[Ca+2],1.0843,Inactive,10010669,5702189.0
-CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.979115,Inactive,10030807,2717.0
-NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0483815,Active,10033206,4410.0
-BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O,0.89236,Inactive,10053671,2478.0
-DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1.08485,Inactive,10067142,3168.0
-AZLOCILLIN SODIUM,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.263095,Inactive,10093576,23684675.0
-PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,0.896595,Inactive,10109685,8813.0
-IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.18165,Inactive,10132544,3737.0
-"ANDROSTA-1,4-DIEN-3,17-DIONE",CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,1.010385,Inactive,10137384,2192.0
-ADRENOSTERONE,CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,1.05185,Inactive,10149311,9791.0
-KOBUSONE,CC1(C)CC2C(=O)CCC3OC3(C)CCC21,0.94569,Inactive,10171962,3440569.0
-LEAD ACETATE,CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781,164511932.0
-METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O,0.93923,Inactive,10178579,4107.0
-LOBENDAZOLE,CCOC(=O)Nc1nc2ccccc2[nH]1,0.98863,Inactive,10179603,22752.0
-METHENAMINE,C1N2CN3CN1CN(C2)C3,1.010235,Inactive,10187710,4101.0
-METHYL-2-HYDROXY-PHENYLPROPRIONATE,COC(=O)CCc1ccc(OC)cc1O,0.95897,Inactive,10196103,20145674.0
-PRAXADINE HYDROCHLORIDE,Cl.N=C(N)n1cccn1,0.041964,Active,10202577,2734672.0
-AZELAIC ACID,O=C(O)CCCCCCCC(=O)O,1.1203,Inactive,10214186,2266.0
-OXINIACIC ACID,O=C(O)c1ccc[n+]([O-])c1,0.91606,Inactive,10224343,16976.0
-NICOPHOLINE,O=C(c1cccnc1)N1CCOCC1,0.916695,Inactive,10238506,68116.0
-ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.93654,Inactive,10256550,3364609.0
-ETHIONAMIDE,CCc1cc(C(N)=S)ccn1,0.97992,Inactive,10290301,2761171.0
-DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive,10307694,66063.0
-PHENTOLAMINE HYDROCHLORIDE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl,1.03205,Inactive,10323511,657359.0
-BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,1.00505,Inactive,10328898,50088.0
-DIETHYLSTILBESTROL,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,0.6658,Inactive,10331935,3054.0
-PREDNISOLONE HEMISUCCINATE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.91244,Inactive,10363549,4897.0
-CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.54387,Inactive,10365440,71821.0
-CADIN-4-EN-10-OL,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,0.758215,Inactive,10374767,519662.0
-SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.893925,Inactive,10392769,5344.0
-PIMAGEDINE HYDROCHLORIDE,Cl.N=C(N)NN,0.909215,Inactive,10402815,2734687.0
-EUDESMIC ACID,COc1cc(C(=O)O)cc(OC)c1OC,1.08365,Inactive,10404588,8357.0
-VIOLASTYRENE,COc1cc(CC=Cc2ccccc2)c(OC)cc1O,1.1787,Inactive,10412354,320677.0
-DEOXYSAPPANONE B TRIMETHYL ETHER,COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O,1.11045,Inactive,10432296,4643334.0
-CEFEPIME HYDROCHLORIDE,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.0436985,Active,10449735,53396293.0
-FOMEPIZOLE,Cc1cn[nH]c1,1.03255,Inactive,10464395,3406.0
-BETA-AMINOALANINE HYDROCHLORIDE,Cl.NCC(N)C(=O)O,0.966515,Inactive,10496394,108638.0
-ANAZOLENE SODIUM,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],1.25165,Inactive,10498602,19731.0
-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,10529890,15598290.0
-BLEOMYCIN (bleomycin B2 shown),CCC1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)C(OC2OC(CO)C(O)C(OC(N)=O)C2O)C(C)C1C.O=S(=O)(O)O.O=S(=O)(O)O,0.0468785,Active,10566613,
-ETHYL PARABEN,CCOC(=O)c1ccc(O)cc1,0.95418,Inactive,10568621,8434.0
-"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive,10579401,521171.0
-PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl,1.1072,Inactive,10582194,92163.0
-PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,0.89621,Inactive,10587219,4909.0
-CYTARABINE,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,0.90347,Inactive,10609248,596.0
-HYDROCORTISONE BUTYRATE,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.07675,Inactive,10612143,3642.0
-CLEROCIDIN,CC1CCC2(C)C(C=O)=CCCC2C1(C)CC1OC(O)C(=O)C12CO2,0.046245,Active,10630271,153686670.0
-ANTHOTHECOL,CC(=O)OC1CC2(C)C(c3ccoc3)CC3OC32C2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=CC3(C)C12,1.0593,Inactive,10639728,99980.0
-RIFAXIMIN,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.04991,Active,10641984,53395233.0
-REBAMIPIDE,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.965255,Inactive,10642332,5042.0
-GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active,10647039,3055173.0
-HYMECROMONE METHYL ETHER,COc1ccc2c(C)cc(=O)oc2c1,0.9681,Inactive,10649432,390807.0
-alpha-MANGOSTIN,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,0.806475,Inactive,10650272,5281650.0
-MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive,10692013,896.0
-"DEOXYSAPPANONE B 7,4'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,0.83942,Inactive,10693564,4026888.0
-beta-SITOSTEROL,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,0.96876,Inactive,10705070,86821.0
-ERGONOVINE MALEATE,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)C=CC(=O)O,1.09897,Inactive,10725687,261492.0
-DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active,10732636,21453.0
-ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,1.007565,Inactive,10737213,60795.0
-"HAEMATOMMIC ACID, ETHYL ESTER",CCOC(=O)c1c(C)cc(O)c(C=O)c1O,0.0424465,Active,10739038,3940691.0
-"MAGNIFERITIN 3,6,7-TRIMETHYL ETHER",COc1cc(O)c2c(=O)c3cc(OC)c(OC)cc3oc2c1,1.0536,Inactive,10740045,5318373.0
-APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,1.04815,Inactive,10743402,10182969.0
-PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],0.96035,Inactive,10743510,7550.0
-CROTAMITON,CC=CC(=O)N(CC)c1ccccc1C,1.050335,Inactive,10758343,2883.0
-FLUVASTATIN SODIUM,CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],1.19325,Inactive,10776674,24906289.0
-BISABOLOL,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,1.01915,Inactive,10833364,10586.0
-BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.97991,Inactive,10859329,38000.0
-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,
-OXEDRINE,CNCC(O)c1ccc(O)cc1,0.82357,Inactive,10920823,7172.0
-FIPEXIDE HYDROCHLORIDE,Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.02455,Inactive,10937172,161803.0
-DESLORATADINE HYDROCHLORIDE,Cl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,1.09055,Inactive,10938557,56971360.0
-4-METHYLDAPHNETIN,Cc1cc(=O)oc2c(O)c(O)ccc12,1.055345,Inactive,10953465,5355836.0
-GIBBERELLIC ACID,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive,10955478,522636.0
-3alpha-HYDROXY-3-DEOXYANGOLENSIC ACID METHYL ESTER,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,1.027275,Inactive,10962854,3685255.0
-TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.043984,Active,10967893,182856.0
-DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,1.14475,Inactive,10970983,9800068.0
-EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-],1.12605,Inactive,10985220,8307.0
-ANETHOLE,CC=Cc1ccc(OC)cc1,1.09355,Inactive,10993587,7703.0
-ETOMIDATE,CCOC(=O)c1cncn1C(C)c1ccccc1,0.99124,Inactive,10994118,36339.0
-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,11006400,73324255.0
-CAPSAICIN,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,0.96985,Inactive,11019870,2548.0
-AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],1.07017,Inactive,11023541,
-CLARITHROMYCIN,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)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,0.53576,Inactive,11024152,4663848.0
-SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.901995,Inactive,11048863,5328.0
-ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+],0.973365,Inactive,11051417,23894.0
-PANGAMIC ACID SODIUM,CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(=O)[O-].[Na+],1.1186,Inactive,11062474,
-PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.13815,Inactive,11063944,4788.0
-CYCLOSERINE (D),NC1CONC1=O,1.02569,Inactive,11063963,401.0
-4-NONYLPHENOL,CCCCCCCCCc1ccc(O)cc1,1.01605,Inactive,11066313,1752.0
-CYROMAZINE,Nc1nc(N)nc(NC2CC2)n1,0.89464,Inactive,11066991,47866.0
-TRIADIMEFON,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,1.1375,Inactive,11077112,39385.0
-GITOXIGENIN DIACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,1.00904,Inactive,11085112,608895.0
-LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1,1.065325,Inactive,11096052,3950.0
-HUMULENE (alpha),CC1=CCCC(C)=CCC(C)(C)C=CC1,1.0964,Inactive,11108237,23204.0
-NIACIN,O=C(O)c1cccnc1,1.1924,Inactive,11125715,938.0
-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,11149411,22600501.0
-MESNA,O=S(=O)([O-])CCS.[Na+],0.984575,Inactive,11151907,23662354.0
-CIMICIFUGOSIDE H1,CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C,0.97792,Inactive,11171505,45934454.0
-ACETOSYRINGONE,COc1cc(C(C)=O)cc(OC)c1O,0.95268,Inactive,11172281,17198.0
-16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0.955095,Inactive,11186448,296384.0
-DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.98146,Inactive,11187003,23669145.0
-CHLORAZANIL HYDROCHLORIDE,Cl.Nc1ncnc(Nc2ccc(Cl)cc2)n1,1.03395,Inactive,11215129,23616906.0
-CHRYSIN DIMETHYL ETHER,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,0.973915,Inactive,11221748,88881.0
-DEHYDROROTENONE,C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1,0.962195,Inactive,11221809,303993.0
-IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.03535,Inactive,11225332,3749.0
-OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1.O=P(O)(O)O,0.949955,Inactive,11242013,21904351.0
-STAVUDINE,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0.80759,Inactive,11243605,5155.0
-TERPENE HYDRATE,CC1(O)CCC(C(C)(C)O)CC1.O,0.958775,Inactive,11244302,17141.0
-UREA,NC(N)=O,0.963835,Inactive,11271278,1176.0
-MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive,11273098,7638.0
-BROMINDIONE,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,1.07342,Inactive,11281903,14369.0
-ETHAMBUTOL HYDROCHLORIDE,CCC(CO)NCCNC(CC)CO.Cl.Cl,1.0479,Inactive,11285321,470087.0
-TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0.98787,Inactive,11286569,66007.0
-NIACINAMIDE,NC(=O)c1cccnc1,1.10405,Inactive,11295312,936.0
-SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive,11302399,11033.0
-TYRAMINE,NCCc1ccc(O)cc1,1.04425,Inactive,11308094,5610.0
-4-ACETOXYPHENOL,CC(=O)Oc1ccc(O)cc1,0.92669,Inactive,11322636,96009.0
-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,11322984,156867.0
-CALCIUM CHLORIDE,Cl[Ca]Cl,1.13955,Inactive,11323708,24854.0
-LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl,1.027,Inactive,11324159,6314.0
-DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O,0.99233,Inactive,11334982,30928.0
-URIDINE,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,1.0077,Inactive,11344450,1177.0
-QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,1.12905,Inactive,11349361,6307.0
-CONESSINE,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,1.0981,Inactive,11349961,2860.0
-"EPHEDRINE (1R,2S) HYDROCHLORIDE",CNC(C)C(O)c1ccccc1.Cl,1.1372,Inactive,11360359,8648.0
-ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,1.14675,Inactive,11368022,56704.0
-DIHYDROROTENONE,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4,0.996105,Inactive,11383041,4323685.0
-AMPIROXICAM,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,1.026915,Inactive,11424269,2176.0
-ENTECAVIR MONOHYDRATE,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.O,0.81568,Inactive,11432592,135761783.0
-CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,0.0500205,Active,11439548,6803597.0
-PRAMIPEXOLE DIHYDROCHLORIDE,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive,11444986,13670715.0
-PAROXYPROPIONE,CCC(=O)c1ccc(O)cc1,1.02241,Inactive,11451260,6271.0
-"CHOLESTAN-3beta,5alpha,6beta-TRIOL",CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,1.0365,Inactive,11451263,537036.0
-MEGLUTOL,CC(O)(CC(=O)O)CC(=O)O,0.85529,Inactive,11452537,1662.0
-PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,1.05395,Inactive,11457081,40326.0
-CARSALAM,O=c1[nH]c(=O)c2ccccc2o1,1.0289,Inactive,11462989,16258.0
-LOVASTATIN,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0.973405,Inactive,11463337,3962.0
-DIFLUBENZURON,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,1.1742,Inactive,11489131,37123.0
-KINETIN,c1coc(CNc2ncnc3[nH]cnc23)c1,1.12195,Inactive,11489358,3830.0
-NADIDE,NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,1.0684,Inactive,11490198,925.0
-THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O,1.0726,Inactive,11492072,2153.0
-TRIMETOZINE,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,1.088395,Inactive,11513824,12478.0
-ACENEURAMIC ACID,CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,1.21185,Inactive,11518588,906.0
-ETOPOSIDE,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.0178,Inactive,11536532,3310.0
-TRICHLORMETHINE HYDROCHLORIDE,Cl.ClCCN(CCCl)CCCl,1.1157,Inactive,11542095,61220.0
-SPICULISPORIC ACID,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,1.04505,Inactive,11554676,316426.0
-EPIGALLOCATECHIN,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2,1.02789,Inactive,11554760,1249.0
-DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,1.00764,Inactive,11576116,3883.0
-CYSTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCSSCCN,0.928035,Inactive,11578460,5941.0
-XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive,11636623,5699.0
-METHSCOPOLAMINE BROMIDE,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-],1.05335,Inactive,11639186,16757702.0
-METHYL PARABEN,COC(=O)c1ccc(O)cc1,1.005715,Inactive,11753932,7456.0
-KOJIC ACID,O=c1cc(CO)occ1O,1.0227,Inactive,11771631,3840.0
-NICOTINYL ALCOHOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.OCc1cccnc1,1.06165,Inactive,11900027,287442.0
-TIRATRICOL,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,1.0941,Inactive,11975300,5803.0
-DANTHRON,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0.979395,Inactive,12015768,2950.0
-NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.92525,Inactive,12051696,4495.0
-ASPARTIC ACID (L),NC(CC(=O)O)C(=O)O,0.985605,Inactive,12082021,424.0
-SULFAMONOMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.874365,Inactive,12096187,5332.0
-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,12135393,76171016.0
-TOTAROL,CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C,0.99274,Inactive,12146182,326995.0
-APIOLE,C=CCc1cc(OC)c2c(c1OC)OCO2,0.98974,Inactive,12321117,10659.0
-DEHYDROACETIC ACID,CC(=O)C1C(=O)C=C(C)OC1=O,0.84095,Inactive,12460091,122903.0
-PUROMYCIN DIHYDROCHLORIDE,COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl,0.71668,Inactive,12499591,16757772.0
-SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,1.09495,Inactive,12597741,5327.0
-METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,1.0941,Inactive,12597837,15956.0
-SALSALATE,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,1.0382,Inactive,12690040,5161.0
-GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0.98322,Inactive,13031199,3476.0
-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,13034201,14721974.0
-QUININE ETHYL CARBONATE,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,0.91201,Inactive,13530126,5010.0
-TYLOSIN TARTRATE,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,1.08705,Inactive,13556102,155885870.0
-LARIXOL ACETATE,C=CC(C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C,0.719915,Inactive,13574492,5226790.0
-BIOTIN,O=C(O)CCCCC1SCC2NC(=O)NC21,1.00255,Inactive,13763391,253.0
-NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.944515,Inactive,13787737,4420.0
-LEVONORDEFRIN,CC(N)C(O)c1ccc(O)c(O)c1,1.05455,Inactive,13851192,3917.0
-DILOXANIDE FUROATE,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,1.00583,Inactive,14063087,19529.0
-TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,1.025545,Inactive,14211124,9971980.0
-POSACONAZOLE,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.9466,Inactive,14241478,21910730.0
-PIMPINELLIN,COc1c(OC)c2occc2c2oc(=O)ccc12,1.03675,Inactive,14264433,4825.0
-FERROUS FUMARATE,O=C([O-])C=CC(=O)[O-].[Fe+2],1.04382,Inactive,14287699,8829.0
-ORLISTAT,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,0.827585,Inactive,14319164,4599.0
-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,14503643,3255.0
-PANTETHINE,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.992375,Inactive,14514652,4677.0
-PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl,1.0698,Inactive,14667397,60560.0
-DEXPANTHENOL,CC(C)(CO)C(O)C(=O)NCCCO,1.12915,Inactive,14797726,4678.0
-QUIPAZINE MALEATE,O=C(O)C=CC(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,0.991405,Inactive,14861217,22027.0
-BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,1.0101,Inactive,14945191,66448.0
-"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,14983423,154825510.0
-DALBERGIONE,C=CC(C1=CC(=O)C=CC1=O)c1ccccc1,1.024145,Inactive,15102326,3015195.0
-OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive,15212506,34312.0
-TRIBROMOETHANOL,OCC(Br)(Br)Br,1.015725,Inactive,15308482,6400.0
-CHOLESTERYL ACETATE,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,0.865765,Inactive,15309132,222529.0
-PHYTONADIONE [5mM],CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,0.945125,Inactive,15502633,4812.0
-AMINOCAPROIC ACID HYDROCHLORIDE,Cl.NCCCCCC(=O)O,1.1254,Inactive,15534763,10942830.0
-TACROLIMUS,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,0.93218,Inactive,15539533,5372.0
-TYROSINE HYDROCHLORIDE,Cl.NC(Cc1ccc(O)cc1)C(=O)O,0.84986,Inactive,15769992,11183551.0
-FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1,0.47461,Inactive,15968459,3385.0
-CHROMOCARB,O=C(O)c1cc(=O)c2ccccc2o1,1.019375,Inactive,16050472,2741.0
-ACETOHYDROXAMIC ACID,CC(=O)NO,1.08895,Inactive,16065141,1990.0
-RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl,1.03638,Inactive,16122026,15165.0
-DIMPYLATE,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,1.12,Inactive,16169644,3017.0
-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,16248567,54713170.0
-2-CARENE-3-ONE,CC1=CC2C(CC1=O)C2(C)C,0.851995,Inactive,16465674,12652913.0
-MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.988385,Inactive,16505926,4205.0
-LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.047809,Active,16517632,68624.0
-CILNIDIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.01175,Inactive,16522743,2752.0
-PREGABALIN,CC(C)CC(CN)CC(=O)O,1.06675,Inactive,16736609,4715169.0
-PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,0.980575,Inactive,16748368,8520.0
-TIMONACIC,O=C(O)C1CSCN1,0.940135,Inactive,16788198,9934.0
-EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,1.1072,Inactive,16857926,441330.0
-CRESOL,Cc1ccc(O)cc1,1.04622,Inactive,16915019,2879.0
-LUNARINE,O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1,1.0208,Inactive,17108760,157502.0
-METICRANE,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.97228,Inactive,17149417,4165.0
-AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,1.08795,Inactive,17155592,51040.0
-TOBRAMYCIN,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,0.044455,Active,17206037,5496.0
-TIMOLOL MALEATE,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O,0.974,Inactive,17280944,329565.0
-FORMESTANE,CC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O,1.1182,Inactive,17310325,4375537.0
-NORETHINDRONE,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,1.0578,Inactive,17465408,4536.0
-SAFROLE,C=CCc1ccc2c(c1)OCO2,1.08155,Inactive,17474700,5144.0
-SODIUM CYCLAMATE,O=S(=O)([O-])NC1CCCCC1.[Na+],1.03755,Inactive,17524322,23665706.0
-SOLANESYL ACETATE,CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,1.1095,Inactive,17636550,78421842.0
-CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.007935,Inactive,17774388,2708.0
-PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive,18029783,6084.0
-METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,0.94056,Inactive,18367436,326186.0
-BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.0414,Inactive,18435445,91495.0
-FIROCOXIB,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.971025,Inactive,18565867,208910.0
-DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.12895,Inactive,18929888,3036.0
-DEOXYGEDUNIN,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,1.07515,Inactive,19036894,328942.0
-IODOQUINOL,Oc1c(I)cc(I)c2cccnc12,1.03945,Inactive,19417530,3728.0
-ANDROSTERONE,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,1.0166,Inactive,19666438,225.0
-MENTHONE,CC1CCC(C(C)C)C(=O)C1,0.929845,Inactive,19883406,6986.0
-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,19906489,23680529.0
-MEPRYLCAINE HYDROCHLORIDE,CCCNC(C)(C)COC(=O)c1ccccc1.Cl,1.02667,Inactive,20000404,101925.0
-TERBUTALINE HEMISULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O,0.964745,Inactive,20117379,657301.0
-AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive,20159337,12629.0
-BECLAMIDE,O=C(CCCl)NCc1ccccc1,1.0977,Inactive,20808251,10391.0
-BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.60346,Inactive,20961843,2346.0
-FENDILINE HYDROCHLORIDE,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,1.1081,Inactive,21041718,26154.0
-CLINDAMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.80947,Inactive,21240306,21872021.0
-BAICALEIN,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,0.94167,Inactive,21329541,5281605.0
-TADALAFIL,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,1.12775,Inactive,21592348,4687521.0
-LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.93696,Inactive,21600929,208908.0
-EDOXUDINE,CCc1cn(C2OCC(O)C2CO)c(=O)nc1O,1.01627,Inactive,21630791,3201.0
-OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,1.000685,Inactive,21641591,66061.0
-FENACLON,O=C(CCCl)NCCc1ccccc1,1.0702,Inactive,21667250,9376.0
-MOXALACTAM DISODIUM,COC1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21.[Na+].[Na+],0.048303,Active,21711426,47500.0
-"6,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,0.990205,Inactive,21718088,688661.0
-LAGOCHILIN,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,0.98064,Inactive,21840960,3482911.0
-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,21926702,2645.0
-LACTOBIONIC ACID,O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.89981,Inactive,22007979,60793.0
-GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,1.17945,Inactive,22106643,3463.0
-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,22111885,5284544.0
-AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive,22185018,3952079.0
-LAWSONE METHYL ETHER,COC1=CC(=O)c2ccccc2C1=O,0.885225,Inactive,22319108,16871.0
-PRIDINOL METHANESULFONATE,CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,1.12495,Inactive,22489458,165542.0
-NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl,1.07345,Inactive,22557414,13468.0
-PROLINE (L),O=C(O)C1CCCN1,0.975885,Inactive,22847600,614.0
-ETHAVERINE HYDROCHLORIDE,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl,0.761115,Inactive,22938689,13796.0
-PEMPIDINE TARTRATE,CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive,23079123,6419918.0
-CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.87533,Inactive,23341536,273730.0
-TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,0.883015,Inactive,23358883,8695.0
-CYANIDIN CHLORIDE,Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-],1.13725,Inactive,23395970,68247.0
-NICOTINE BITARTRATE,CN1CCCC1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,1.1433,Inactive,23475560,10434468.0
-NEROL,CC(C)=CCCC(C)=CCO,0.884965,Inactive,23530061,4458.0
-BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12,1.0279,Inactive,23646946,2435.0
-TEMEFOS,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0.9861,Inactive,23866632,5392.0
-GALANGIN,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,0.996045,Inactive,24002299,5281616.0
-BETAMETHASONE VALERATE,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.942055,Inactive,24150997,578771.0
-"7,2'-DIMETHOXYFLAVONE",COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1,1.0423,Inactive,24159397,688671.0
-CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.1259,Inactive,24471819,6726.0
-DIPYRONE,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+],1.01191,Inactive,24503893,522325.0
-DUARTIN (-),COc1ccc(C2COc3c(ccc(O)c3OC)C2)c(OC)c1O,1.0649,Inactive,24678019,3666064.0
-AVOCATIN A,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O,1.0314,Inactive,24698979,6710728.0
-METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl,1.033415,Inactive,24715199,14219.0
-GALANTAMINE,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0.935695,Inactive,24819864,3449.0
-VINDOLINE,CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,1.01282,Inactive,24920067,425978.0
-"2',4-DIHYDROXYCHALCONE",O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive,24937372,25861.0
-CHLORALOSE,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,0.91921,Inactive,24945041,85991.0
-BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1.032745,Inactive,25283387,2375.0
-7-DEACETOXY-7-OXOKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,0.958465,Inactive,25554447,3284457.0
-ISOLEUCINE (L),CCC(C)C(N)C(=O)O,0.92251,Inactive,25665903,791.0
-"1,2alpha-EPOXYDEACETOXYDIHYDROGEDUNIN",CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.10545,Inactive,25715442,628811.0
-SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive,25761523,3693427.0
-OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0447265,Active,25772369,4583.0
-ERYTHROMYCIN STEARATE,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.CCCCCCCCCCCCCCCCCC(=O)O,0.664805,Inactive,25850402,12788536.0
-CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive,25890910,31072.0
-RETRORSINE,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,1.0356,Inactive,25907875,267891.0
-ALLANTOIN,NC(=O)NC1NC(=O)NC1=O,0.98636,Inactive,25984782,204.0
-HOMATROPINE METHYLBROMIDE,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0.924155,Inactive,26093532,6646.0
-TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0.906695,Inactive,26136560,65999.0
-CEFDITORIN PIVOXIL,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,0.049189,Active,26267298,6728941.0
-AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],1.1037,Inactive,26292191,2724368.0
-METHYL TRIMETHOXYCINNAMATE,COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,1.10085,Inactive,26604157,146047.0
-DANAZOL,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,1.11403,Inactive,26654809,2949.0
-ISOLIQUIRITIGENIN,O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O,1.024655,Inactive,26762233,425.0
-DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.955055,Inactive,26885593,3058754.0
-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,27205253,3422050.0
-BACCATIN III,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C,1.01032,Inactive,27409254,4357887.0
-PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1,1.0831,Inactive,27859814,4915.0
-SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,1.031585,Inactive,27885462,17134.0
-AZTREONAM,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0498545,Active,27926044,2274.0
-EPINEPHRINE BITARTRATE,CNCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.1698,Inactive,28010653,12309655.0
-THEANINE POTASSIUM,CCNC(=O)CCC(N)C(=O)[O-].[K+],0.93415,Inactive,28391105,
-AGMATINE SULFATE,N=C(N)NCCCCN.O=S(=O)(O)O,1.01835,Inactive,28444942,2794990.0
-CARBAZOCHROME,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,0.97835,Inactive,28514357,
-PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.78418,Inactive,28517032,4993.0
-MEDROXYPROGESTERONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0.878445,Inactive,28780488,4042.0
-OLEANOLIC ACID ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C,1.02155,Inactive,28826248,619165.0
-HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,1.18235,Inactive,28833747,12947.0
-DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.78665,Inactive,28884141,11224.0
-CEFPIRAMIDE,Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,0.041572,Active,29079421,2642.0
-APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0628,Inactive,29084026,5280443.0
-CASANTHRANOL [cascaroside A shown],O=C1c2c(O)cc(CO)cc2C(OC2OC(CO)C(O)C(O)C2O)c2cccc(OC3OC(CO)C(O)C(O)C3O)c21,1.06305,Inactive,29424244,162906190.0
-MENAQUINONE-4,CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,0.960465,Inactive,29557267,439321.0
-MELEZITOSE,OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.0802,Inactive,29745003,220003.0
-ADIPIC ACID,O=C(O)CCCCC(=O)O,0.966525,Inactive,29910208,196.0
-HYDROCORTISONE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.0261,Inactive,30102518,3640.0
-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,30205493,429694.0
-CITRULLINE,NC(=O)NCCCC(N)C(=O)O,1.07035,Inactive,30257331,833.0
-CINROMIDE,CCNC(=O)C=Cc1cccc(Br)c1,0.879715,Inactive,30259637,42754.0
-ESTRAGOLE,C=CCc1ccc(OC)cc1,0.9027,Inactive,30298757,8815.0
-DESOGESTREL,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,0.990535,Inactive,30446134,4659180.0
-EPICATECHIN MONOGALLATE,O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.05055,Inactive,30589538,367141.0
-SELEGILINE HYDROCHLORIDE,C#CCN(C)C(C)Cc1ccccc1.Cl,1.01312,Inactive,30633525,92913.0
-ARTEMETHER,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,0.440705,Inactive,30636982,500199.0
-CHOLEST-5-EN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,1.0801,Inactive,30904446,11754.0
-SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.358025,Inactive,31098624,5316.0
-CARBENOXOLONE SODIUM,CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)[O-])C(C)(C)C5CCC43C)C2C1.[Na+].[Na+],1.05895,Inactive,31343604,13055197.0
-DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive,31384946,3037.0
-FLUVOXAMINE MALEATE,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1.O=C(O)C=CC(=O)O,0.94925,Inactive,31397005,43725.0
-CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,0.820225,Inactive,31610000,22576.0
-LAPACHOL,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,0.79581,Inactive,31903153,
-HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1.03199,Inactive,32075169,3639.0
-SALVINORIN A,COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C,1.01785,Inactive,32116654,3969708.0
-HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1.001455,Inactive,32157091,91513.0
-DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO,0.978685,Inactive,32357018,12620.0
-CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.795055,Inactive,32439929,2540.0
-ETHYLNOREPINEPHRINE HYDROCHLORIDE,CCC(N)C(O)c1ccc(O)c(O)c1.Cl,0.989985,Inactive,32570342,18537.0
-HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,1.05415,Inactive,32743004,790.0
-ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,1.05915,Inactive,32843496,135398513.0
-ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,0.591485,Inactive,32859566,24144.0
-LYSINE (L) HYDROCHLORIDE,Cl.NCCCCC(N)C(=O)O,1.024845,Inactive,32965831,12047.0
-GOSSYPETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,1.10915,Inactive,33005163,5280647.0
-METHYSERGIDE MALEATE,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1.O=C(O)C=CC(=O)O,0.905345,Inactive,33167139,44134827.0
-LEVOSULPIRIDE,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,1.0432,Inactive,33225538,5355.0
-NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1.050005,Inactive,33324661,4497.0
-ETHYLENEDIAMINE TETRACETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.94918,Inactive,33330871,6049.0
-CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.966795,Inactive,33567245,8231.0
-FIPRONIL,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0.874715,Inactive,33677831,3352.0
-VISNAGIN,COc1c2ccoc2cc2oc(C)cc(=O)c12,1.02075,Inactive,33743695,6716.0
-PECTOLINARIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1,1.039365,Inactive,33812642,3818047.0
-DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.10975,Inactive,33905076,21883196.0
-HETEROPEUCENIN METHYL ETHER,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,0.918475,Inactive,34013605,4643333.0
-METACETAMOL,CC(=O)Nc1cccc(O)c1,1.0818,Inactive,34096931,12124.0
-ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive,34210217,28061.0
-CHOLESTEROL,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.0164,Inactive,34284648,304.0
-IDOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1.0588,Inactive,34481213,3687.0
-KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.02912,Inactive,34735380,5280863.0
-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,34856987,4580358.0
-COTININE,CN1C(=O)CCC1c1cccnc1,1.00425,Inactive,35063790,408.0
-HYDROQUINONE,Oc1ccc(O)cc1,1.14035,Inactive,35214314,785.0
-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,35327280,1972.0
-EDETATE DISODIUM,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].[Na+],1.001195,Inactive,35345593,9902403.0
-DIPYROCETYL,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,1.0846,Inactive,35385801,68093.0
-OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,1.03011,Inactive,35401471,22571.0
-AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2,1.11775,Inactive,35790632,64150.0
-FOMEPIZOLE HYDROCHLORIDE,Cc1cn[nH]c1.Cl,1.00834,Inactive,35947982,11957593.0
-alpha-TOCHOPHERYL ACETATE [4mM],CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,1.0731,Inactive,35984396,2117.0
-TESTOSTERONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,1.01455,Inactive,35998097,5408.0
-MANIDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1.16685,Inactive,36144730,4008.0
-SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.5337,Inactive,36222229,6872.0
-ANTHRALIN,O=C1c2c(O)cccc2Cc2cccc(O)c21,0.88165,Inactive,36229602,2202.0
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive,36336219,5024746.0
-ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O,1.0729,Inactive,36342614,60490.0
-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,
-ACETARSOL,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,1.002745,Inactive,36938270,1985.0
-NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1,1.18105,Inactive,37043151,4409.0
-AZACITIDINE,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0.0499545,Active,37058953,1805.0
-DICHLORVOS,COP(=O)(OC)OC=C(Cl)Cl,1.00751,Inactive,37072836,3039.0
-beta-CAROTENE [2mM],CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0.98552,Inactive,37144671,573.0
-PENICILLAMINE ETHANOLAMINE SALT,CC(C)(S)C(N)C(=O)O.NCCO,1.06585,Inactive,37382018,73440782.0
-ADRENALONE HYDROCHLORIDE,CNCC(=O)c1ccc(O)c(O)c1.Cl,1.0735,Inactive,37532778,66136.0
-TRIAMCINOLONE ACETONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.11425,Inactive,37616476,633097.0
-RAMELTEON,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,1.0867,Inactive,37657712,9881626.0
-CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1,0.699225,Inactive,37688398,2733.0
-TAPENTADOL HYDROCHLORIDE,CCC(c1cccc(O)c1)C(C)CN(C)C.Cl,0.847215,Inactive,37727657,23106934.0
-2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676,5024745.0
-CAPRYILIDENE,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,1.05775,Inactive,37858855,10850.0
-MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O.Cl,0.0626285,Active,37902388,
-HEXAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.861725,Inactive,38020515,5938.0
-DIMETHYLFRAXETIN,COc1cc2ccc(=O)oc2c(OC)c1OC,1.01728,Inactive,38144144,3083928.0
-ABAMECTIN (avermectin B1a shown),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(O)C(C)=CC(C(=O)O1)C34O)O2,0.7697,Inactive,38292925,2262.0
-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,38367340,258809.0
-OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.929205,Inactive,38598995,135398745.0
-N-METHYLANTHRANILIC ACID,CNc1ccccc1C(=O)O,0.802425,Inactive,38629194,67069.0
-ORNITHINE aKETOGLUTARATE,NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.O=C(O)CCC(=O)C(=O)O,1.09305,Inactive,38871832,73440809.0
-L-PHENYLEPHRINE HYDROCHLORIDE,CNCC(O)c1cccc(O)c1.Cl,1.038265,Inactive,38913046,6102.0
-MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.954475,Inactive,38956672,4038.0
-DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089,10649.0
-ACTEIN,CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41,0.86946,Inactive,39097698,15558324.0
-BUTYL PARABEN,CCCCOC(=O)c1ccc(O)cc1,1.0478,Inactive,39098436,7184.0
-NIFURSOL,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.11655,Inactive,39166444,28140.0
-PYRETHRINS,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1.0248,Inactive,39376053,579153.0
-HESPERIDIN,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,1.005545,Inactive,39464823,3594.0
-DIFLORASONE DIACETATE,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.970085,Inactive,39761042,3056.0
-MANGIFERIN,O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0.995925,Inactive,39824355,5358385.0
-PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1,1.00749,Inactive,39845412,8691.0
-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,39907434,21881641.0
-OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.09965,Inactive,39930625,3664549.0
-SCLAREOLIDE,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.873315,Inactive,39949682,61129.0
-FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,1.1996,Inactive,40129621,63002.0
-LYNESTRENOL,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1.045525,Inactive,40195950,3787925.0
-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,40242722,3310692.0
-PIPERACILLIN SODIUM,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+],0.046508,Active,40403588,23702394.0
-EFLOXATE,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,1.0195,Inactive,40574559,8395.0
-SALICYLIC ACID,O=C(O)c1ccccc1O,0.999285,Inactive,40781030,338.0
-HALOTHANE,FC(F)(F)C(Cl)Br,0.97782,Inactive,40911653,3562.0
-SPERMIDINE TRIHYDROCHLORIDE,Cl.Cl.Cl.NCCCCNCCCN,0.931825,Inactive,41261402,9539.0
-TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive,41280027,65335.0
-TENOFOVIR,CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0.983895,Inactive,41324521,64987.0
-PYRITHYLDIONE,CCC1(CC)C(=O)C=CNC1=O,1.1053,Inactive,41502940,4994.0
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,0.83381,Inactive,41580020,72853.0
-BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)C=CC(=O)O,1.04165,Inactive,41714074,53394791.0
-BICUCULLINE (+),CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145,2376.0
-CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive,41869868,15910.0
-3-beta-ACETOXYALLOPREG-16-EN-20-ONE,CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)CCC32)C1,0.92667,Inactive,41992184,296383.0
-SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,1.05205,Inactive,42042756,5352.0
-p-ANISIC ACID,COc1ccc(C(=O)O)cc1,1.04445,Inactive,42153845,7478.0
-TENIPOSIDE,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.15605,Inactive,42239452,5396.0
-PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,0.83703,Inactive,42247465,6014.0
-MOXISYLYTE HYDROCHLORIDE,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl,0.95057,Inactive,42268554,13758.0
-KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0.914475,Inactive,42352587,84003.0
-PEUCENIN,CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,0.957525,Inactive,42402139,68477.0
-DORAMECTIN,COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,0.90645,Inactive,42456340,53398645.0
-TETRAHYDROCORTISONE-21-ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C,1.10535,Inactive,42659099,86620.0
-PRALIDOXIME MESYLATE,CS(=O)(=O)[O-].C[n+]1ccccc1C=NO,0.990645,Inactive,42788118,65349.0
-GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],0.93258,Inactive,42811515,11693.0
-CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1.010525,Inactive,43029004,2727.0
-OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.93375,Inactive,43088854,4632.0
-BENZYDAMINE HYDROCHLORIDE,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl,0.98372,Inactive,43223081,65464.0
-MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl,0.87361,Inactive,43229521,71478.0
-SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive,43448275,23665772.0
-CELASTROL,CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C,1.0233,Inactive,43457475,4274774.0
-NYSTATIN,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.05995,Inactive,43598193,4568.0
-PELLETIERINE HYDROCHLORIDE,CC(=O)CC1CCCCN1.Cl,1.00966,Inactive,43613386,16667749.0
-RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O,0.92166,Inactive,43660401,14254240.0
-AMINOTHIAZOLE,Nc1nccs1,1.1178,Inactive,43711494,2155.0
-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,43828592,3936276.0
-MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1.092,Inactive,43882464,4197.0
-MEPIROXOL,[O-][n+]1cccc(CO)c1,1.010235,Inactive,43939942,71668.0
-OUABAIN OCTAHYDRATE,CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O.O.O.O.O.O.O.O.O,1.01494,Inactive,44141002,22495228.0
-CEFADROXIL,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,0.98552,Inactive,44144396,2610.0
-LITHOCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0.822145,Inactive,44152324,500165.0
-OXFENDAZOLE,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive,44260845,40854.0
-BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0493065,Active,44266203,36431.0
-CARNITINE (dl) HYDROCHLORIDE,C[N+](C)(C)CC(O)CC(=O)O.[Cl-],1.1269,Inactive,44267275,5970.0
-TUAMINOHEPTANE SULFATE,CCCCCC(C)N.O=S(=O)(O)O,1.024765,Inactive,44388012,107130.0
-TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.01194,Inactive,44569668,5541.0
-XANTHONE,O=c1c2ccccc2oc2ccccc12,1.03138,Inactive,44741891,7020.0
-SPIRONOLACTONE,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,1.1142,Inactive,44849141,5267.0
-NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,1.03925,Inactive,44939143,41114.0
-MEXENEONE,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1.012485,Inactive,44941632,71645.0
-BROMHEXINE HYDROCHLORIDE,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl,0.83238,Inactive,44999372,5702220.0
-TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,1.13155,Inactive,45078859,5479.0
-DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.858705,Inactive,45089598,2987.0
-ESEROLINE FUMARATE,CN1CCC2(C)c3cc(O)ccc3N(C)C12.O=C(O)C=CC(=O)O,0.96083,Inactive,45127506,44134703.0
-ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.91772,Inactive,45265514,135413494.0
-PENICILLIN V POTASSIUM,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.59763,Inactive,45326390,4769.0
-GLUTAMINE (L) HYDROCHLORIDE,Cl.NC(=O)CCC(N)C(=O)O,1.025835,Inactive,45417910,22255762.0
-ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-],1.1839,Inactive,45653606,6060.0
-ISOOSAJIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1,1.00002,Inactive,45746465,1069873.0
-METHAPYRILENE HYDROCHLORIDE,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,0.97598,Inactive,45771245,8667.0
-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,46026658,23710502.0
-OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O,1.0605,Inactive,46071388,
-BROMOCRIPTINE MESYLATE,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O,1.0657,Inactive,46108931,21868303.0
-OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.096,Inactive,46153384,130881.0
-CICLOPIROX OLAMINE,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.053435,Active,46309097,38911.0
-LEVOCARNITINE,C[N+](C)(C)CC(O)CC(=O)[O-],0.989425,Inactive,46320029,288.0
-SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive,46620010,5333.0
-BATYL ALCOHOL,CCCCCCCCCCCCCCCCCCOCC(O)CO,1.01489,Inactive,46818073,3681.0
-BUFEXAMAC,CCCCOc1ccc(CC(=O)NO)cc1,0.85675,Inactive,46927055,2466.0
-ACRIFLAVINIUM HYDROCHLORIDE,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],0.658745,Inactive,47022595,6842.0
-EMTRICITABINE,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.06365,Inactive,47057150,9837769.0
-"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06935,Inactive,47204347,136419.0
-IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+],0.941185,Inactive,47224380,23663991.0
-DIMETHYLSULFONE,CS(C)(=O)=O,1.04825,Inactive,47247926,6213.0
-LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.89003,Inactive,47453898,3902.0
-SALSOLINE,COc1cc2c(cc1O)CCNC2C,1.1455,Inactive,47525665,46695.0
-OXICONAZOLE NITRATE,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.9988,Inactive,47596851,47316.0
-SALIDROSIDE,OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,0.95771,Inactive,47730452,4961358.0
-METHYL CHOLATE,COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0284,Inactive,47781224,277782.0
-4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.12465,Inactive,47807370,54675757.0
-OXYMATRINE,O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34,1.002445,Inactive,47821098,285670.0
-BROMPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.92806,Inactive,47967558,2448.0
-PROPARGITE,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,0.936735,Inactive,48141613,4936.0
-ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,1.05103,Inactive,48209978,66697752.0
-KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1.007,Inactive,48272126,3825.0
-LEOIDIN [10mg],COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,0.98893,Inactive,48352223,3503223.0
-FLUMEQUINE,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0455115,Active,48411103,3374.0
-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,48445008,53312473.0
-"6,4'-DIHYDROXYFLAVONE",O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,1.005725,Inactive,48658397,182362.0
-ASPARTAME,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,0.99536,Inactive,48709407,2242.0
-DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,1.0943,Inactive,48784870,65324.0
-LINCOMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.87263,Inactive,49099702,21872023.0
-METHYLATROPINE NITRATE,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-],1.02953,Inactive,49110446,5860.0
-VALINE (L),CC(C)C(N)C(=O)O,0.94825,Inactive,49143709,1182.0
-TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.119,Inactive,49388145,164676.0
-FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive,49469043,3342.0
-OBTUSAQUINONE,COC1=CC(=O)C(O)=CC1=CC=Cc1ccccc1,1.08075,Inactive,49570962,100227.0
-PHENOLPHTHALEIN,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.896785,Inactive,50084175,4764.0
-TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl,1.01911,Inactive,50248692,68385.0
-EPRODISATE DISODIUM,O=S(=O)([O-])CCCS(=O)(=O)[O-].[Na+].[Na+],1.0483,Inactive,50274182,6451143.0
-NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],0.88869,Inactive,50424568,5824.0
-EXALAMIDE,CCCCCCOc1ccccc1C(N)=O,0.944595,Inactive,50555706,3316.0
-3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,0.96447,Inactive,50617881,3383047.0
-HEPTAMINOL HYDROCHLORIDE,CC(N)CCCC(C)(C)O.Cl,1.04025,Inactive,50692549,10969.0
-TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1.0635,Inactive,50769200,62935.0
-PHENACYLAMINE HYDROCHLORIDE,Cl.NCC(=O)c1ccccc1,0.975275,Inactive,50961630,21641.0
-TIAPRIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,1.1183,Inactive,51088015,39855.0
-NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1.1796,Inactive,51112026,4493.0
-alpha-TOCHOPHEROL [4 mM],Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,1.1112,Inactive,51180834,2116.0
-BETULINIC ACID,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,0.929655,Inactive,51448493,2371.0
-TENYLIDONE,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,1.05665,Inactive,51479362,72068.0
-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,51632464,72765012.0
-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,51738467,22495202.0
-FUCOSTANOL,CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C,0.903915,Inactive,51846784,6743.0
-CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O,1.019605,Inactive,52102449,311.0
-MOEXIPRIL HYDROCHLORIDE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O.Cl,0.850925,Inactive,52306803,6850790.0
-DEMECLOCYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl,0.0564945,Active,52418878,
-ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.01255,Inactive,52458925,5318569.0
-TEGASEROD MALEATE,CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O,0.878755,Inactive,52639893,136219119.0
-METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive,52933413,4086.0
-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,53292928,5353588.0
-MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,1.04975,Inactive,53318691,4030.0
-PIMETHIXENE MALEATE,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,0.96668,Inactive,53325143,25773.0
-CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,1.0116,Inactive,53558607,2675.0
-KAWAIN,COC1=CC(=O)OC(C=Cc2ccccc2)C1,1.03757,Inactive,53848416,10376.0
-DIMETRIDAZOLE,Cc1ncc([N+](=O)[O-])n1C,1.09365,Inactive,53849262,3090.0
-RESORCINOL,Oc1cccc(O)c1,1.08655,Inactive,53926283,5054.0
-CINNARAZINE,C(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1,1.035,Inactive,54183288,2760.0
-PHYSOSTIGMINE SALICYLATE,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=C(O)c1ccccc1O,1.14345,Inactive,54303250,14107710.0
-ZALTOPROFEN,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1.1049,Inactive,54618278,5720.0
-DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],1.0534,Inactive,54659231,10921.0
-DIMETHYLCAFFEIC ACID,COc1ccc(C=CC(=O)O)cc1OC,0.96805,Inactive,54677079,16848.0
-QUERCETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0.93724,Inactive,54924928,5280343.0
-INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.00008,Inactive,54974577,3702.0
-HARMALOL HYDROCHLORIDE DIHYDRATE,CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,1.00009,Inactive,55080907,135403649.0
-PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.876785,Inactive,55108940,8574.0
-URAPIDIL HYDROCHLORIDE,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,0.93208,Inactive,55141838,167980.0
-SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+],0.83715,Inactive,55165394,5258.0
-PHENFORMIN HYDROCHLORIDE,Cl.N=C(N)NC(=N)NCCc1ccccc1,1.025325,Inactive,55197526,13266.0
-RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0495885,Active,55244835,9298.0
-GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O,1.00402,Inactive,55300986,86471.0
-"1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE",CC(N)C(O)c1ccccc1.Cl,1.06155,Inactive,55329997,9065.0
-PYRITHIONE ZINC,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.0505685,Active,55714748,26041.0
-ORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)C(=O)O,0.979095,Inactive,55735961,71598.0
-ZINC UNDECYLENATE [4mM],C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2],0.885375,Inactive,55772950,11179.0
-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,56072019,5360237.0
-NOSCAPINE HYDROCHLORIDE,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.Cl,0.051263,Active,56170587,657273.0
-MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],1.06955,Inactive,56183473,
-ANTIMYCIN A (A1 shown),CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,0.84859,Inactive,56190090,2204.0
-PENTYLENETETRAZOL,C1CCc2nnnn2CC1,1.09965,Inactive,56255774,5917.0
-TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.86076,Inactive,56270100,2723601.0
-PHLORIDZIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,1.097245,Inactive,56276084,4789.0
-"2',4'-DIHYDROXYCHALCONE",O=C(C=Cc1ccccc1)c1ccc(O)cc1O,0.916725,Inactive,56310019,344530.0
-BUFLOMEDIL HYDROCHLORIDE,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl,1.043,Inactive,56382827,37170.0
-MONOCROTALINE,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,0.99342,Inactive,56408063,4246.0
-AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive,56455037,830.0
-ISOSAFROLE,CC=Cc1ccc2c(c1)OCO2,0.882925,Inactive,56510495,8439.0
-4-METHYLIMIDAZOLE,Cc1c[nH]cn1,1.0457,Inactive,56616750,13195.0
-DIPHENYLUREA,O=C(Nc1ccccc1)Nc1ccccc1,0.90431,Inactive,56806418,7595.0
-CLOFOCTOL,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,0.774075,Inactive,56824688,2799.0
-DEXPROPRANOLOL HYDROCHLORIDE [R(+)],CC(C)NCC(O)COc1cccc2ccccc12.Cl,1.005685,Inactive,56908856,62882.0
-SULFAMETHOXYPYRIDAZINE,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.953145,Inactive,56960973,5330.0
-GYROMITRIN,CC=NN(C)C=O,1.0458,Inactive,56990570,27932.0
-NORSTICTIC ACID,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,0.9478,Inactive,57059289,5379540.0
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.0915,Inactive,57098901,7121.0
-4-NAPHTHALIMIDOBUTYRIC ACID,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,1.0991,Inactive,57131165,145949.0
-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,57150390,217684.0
-CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,1.0265,Inactive,57494034,2666.0
-PROADIFEN HYDROCHLORIDE,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,0.943395,Inactive,57585805,65341.0
-ENOXOLONE,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0.894225,Inactive,57611862,3230.0
-NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],0.84858,Inactive,57648397,4499.0
-EMODIN,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0.923205,Inactive,57673020,3220.0
-AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive,57741989,2148.0
-ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,1.08765,Inactive,57935960,500080.0
-PYRIPROXYFEN,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,0.97223,Inactive,58195732,91753.0
-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,58222308,135828201.0
-"2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE",O=C(C=Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,0.945235,Inactive,58288342,5239685.0
-LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.700995,Inactive,58373987,3929.0
-AMPYZINE SULFATE,CN(C)c1cnccn1.O=S(=O)(O)O,1.02876,Inactive,58444885,23482.0
-RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.06005,Inactive,58567021,657393.0
-PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl,0.840415,Inactive,58646702,22169.0
-PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive,58679613,5794.0
-NALTREXONE HYDROCHLORIDE,Cl.O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,1.03235,Inactive,58729767,21863274.0
-QUASSIN,COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C,1.0583,Inactive,58809494,4998.0
-SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,1.0854,Inactive,58930282,5215.0
-NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.525515,Inactive,59038974,41684.0
-CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12,0.11102,Active,59373950,2722.0
-FTAXILIDE,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0.974605,Inactive,59450164,71895.0
-ARSANILIC ACID,Nc1ccc([As](=O)(O)O)cc1,0.95515,Inactive,59492028,7389.0
-CHLOROQUINE DIPHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,1.13575,Inactive,59552918,64927.0
-MARBOFLOXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.0474895,Active,59783003,60651.0
-CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active,59856225,2764.0
-MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1.0924,Inactive,59994145,51082.0
-XANTHOPTERIN,Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1,0.857875,Inactive,60006572,135403800.0
-DILTIAZEM HYDROCHLORIDE,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1.Cl,1.1238,Inactive,60086843,214464.0
-CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive,60376332,2730.0
-BUTAMBEN,CCCCOC(=O)c1ccc(N)cc1,1.00648,Inactive,60517684,2482.0
-PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.91724,Inactive,60546287,4828.0
-NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1.00784,Inactive,60648961,4472.0
-"1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN",CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.00205,Inactive,60752666,4551458.0
-CYCLOPAMINE,CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,1.04573,Inactive,60758911,4113848.0
-PISCIDIC ACID,O=C(O)C(O)C(O)(Cc1ccc(O)cc1)C(=O)O,1.0721,Inactive,60770692,120693.0
-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,60795997,44135000.0
-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,61091489,21348140.0
-PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,1.11045,Inactive,61130830,115237.0
-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,61137124,18469537.0
-SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1,1.11615,Inactive,61225553,5320.0
-SPECTINOMYCIN HYDROCHLORIDE,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O.Cl.Cl,0.048002,Active,61552043,21881164.0
-DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O,0.94781,Inactive,61753075,62881.0
-PHENYTOIN SODIUM,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],1.0741,Inactive,61793791,657302.0
-MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl,0.96903,Inactive,61905130,64713.0
-ANTIAROL,COc1cc(O)cc(OC)c1OC,1.0962,Inactive,61908519,69505.0
-ERGOCALCIFEROL,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive,62097008,3249.0
-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,
-DOXIFLURIDINE,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,1.002395,Inactive,62344019,3159.0
-DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.06835,Inactive,62469544,44257265.0
-FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive,62520897,62857.0
-INOSITOL,OC1C(O)C(O)C(O)C(O)C1O,1.1044,Inactive,62546456,892.0
-ERDOSTEINE,O=C(O)CSCC(=O)NC1CCSC1=O,1.1264,Inactive,62598162,65632.0
-TODRALAZINE HYDROCHLORIDE,CCOC(=O)NNc1nncc2ccccc12.Cl,1.04584,Inactive,62617564,19604.0
-LARIXINIC ACID,Cc1occc(=O)c1O,0.980445,Inactive,62663306,8369.0
-MODALINE SULFATE,Cc1nccnc1N1CCCCC1.O=S(=O)(O)O,1.026915,Inactive,63117977,17859.0
-AMINACRINE,Nc1c2ccccc2nc2ccccc12,0.0461185,Active,63210426,7019.0
-SODIUM GLUCONATE,O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+],0.888765,Inactive,63359444,517056.0
-PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,1.0773,Inactive,63414308,5795.0
-METHYLTHIOURACIL,Cc1cc(=O)[nH]c(=S)[nH]1,1.1878,Inactive,63459109,667493.0
-AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,1.21835,Inactive,63581312,123608.0
-URACIL,O=c1cc[nH]c(=O)[nH]1,1.14785,Inactive,63611440,1174.0
-BORNYL ACETATE,CC(=O)OC1CC2CCC1(C)C2(C)C,0.977515,Inactive,63640824,6448.0
-10-HYDROXYCAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,1.00212,Inactive,63717255,4330531.0
-TICARCILLIN DISODIUM,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],1.1487,Inactive,63833183,20823.0
-TULOBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1ccccc1Cl.Cl,1.0622,Inactive,63874293,41991.0
-FLUFENAMIC ACID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.886755,Inactive,63874452,3371.0
-DACARBAZINE,CN(C)N=Nc1[nH]cnc1C(N)=O,0.387015,Inactive,63912587,2942.0
-DICTAMNINE,COc1c2ccccc2nc2occc12,0.69733,Inactive,64292186,68085.0
-DOXOFYLLINE,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,1.04075,Inactive,64304796,50942.0
-MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0.93061,Inactive,64340083,4060.0
-DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive,64382489,29112.0
-AVOCADENE,C=CCCCCCCCCCCCC(O)CC(O)CO,0.97085,Inactive,64647417,158573.0
-CELLOBIOSE (D[+]),OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.04227,Inactive,64952332,294.0
-NEOSTIGMINE BROMIDE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],1.1915,Inactive,65057028,8246.0
-ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.0798,Inactive,65072741,135399235.0
-CANAVANINE,N=C(N)NOCCC(N)C(=O)O,0.83165,Inactive,65120478,275.0
-TEPOXALIN,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,0.86075,Inactive,65314068,59757.0
-BISMUTH SUBSALICYLATE,O=C1O[Bi](O)Oc2ccccc21,1.0506,Inactive,65437165,53629521.0
-RABEPRAZOLE SODIUM,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],1.02379,Inactive,65916492,14720269.0
-AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,0.92938,Inactive,65946147,60496.0
-HELENINE,C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12,1.0655,Inactive,66065996,327378.0
-MESOTRIONE,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,1.07375,Inactive,66174623,175967.0
-PIPERINE,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,1.0177,Inactive,66377290,4840.0
-THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+],1.0337,Inactive,66514940,23677058.0
-PALMIDROL [5mM],CCCCCCCCCCCCCCCC(=O)NCCO,1.05985,Inactive,66717220,4671.0
-VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.18045,Inactive,66822542,5311.0
-DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,1.13965,Inactive,67079523,441344.0
-CHRYSAROBIN,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,0.895965,Inactive,67109982,68111.0
-COLFORSIN,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C,1.23535,Inactive,67256651,3413.0
-PANTOPRAZOLE,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.03658,Inactive,67263986,4679.0
-ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.0493,Inactive,67495633,3308.0
-GENETICIN,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O,0.043797,Active,67656018,354578.0
-SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive,67677119,5340.0
-TANGERITIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,0.9327,Inactive,67701920,68077.0
-PERUVOSIDE,COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1.029,Inactive,67829714,4749.0
-PHLORACETOPHENONE,CC(=O)c1c(O)cc(O)cc1O,0.863305,Inactive,68151575,68073.0
-CLIMBAZOLE,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,1.0436,Inactive,68186255,37907.0
-CEFOXITIN SODIUM,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21.[Na+],0.0688215,Active,68571504,23680390.0
-FURALTADONE,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.5745,Inactive,68580200,3434.0
-URSOLIC ACID,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,1.006825,Inactive,68635540,220774.0
-QUINAPRILAT,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O,1.08395,Inactive,68726943,13041183.0
-BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,0.9547,Inactive,68777855,22304.0
-ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive,68839502,36816.0
-FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.0911,Inactive,68866473,16850.0
-ACEDOBEN,CC(=O)Nc1ccc(C(=O)O)cc1,1.0218,Inactive,68922618,19266.0
-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,68955871,3443.0
-NILVADIPINE,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1.041115,Inactive,69119183,4494.0
-HUPERZINE A,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive,69191848,1253.0
-ESTROPIPATE,C1CNCCN1.CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,0.9652,Inactive,69192384,21873159.0
-ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12,0.93168,Inactive,69271249,5734.0
-HOMIDIUM BROMIDE,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],0.91453,Inactive,69338722,14710.0
-VERBENALIN,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12,1.1094,Inactive,69378962,273110.0
-RUTILANTINONE,CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC,1.053355,Inactive,69533290,271301.0
-3beta-ACETOXYDEOXODIHYDROGEDUNIN,CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.064445,Inactive,69599588,4035378.0
-SOLANESOL,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO,1.1244,Inactive,69621104,83218.0
-CHRYSANTHEMIC ACID,CC(C)=CC1C(C(=O)O)C1(C)C,0.910455,Inactive,69842031,2743.0
-SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive,69886937,145659.0
-GLUTAMINE (D),NC(=O)CCC(N)C(=O)O,0.953325,Inactive,69974400,738.0
-MEBEVERINE HYDROCHLORIDE,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl,0.9499,Inactive,69978548,17683.0
-FLORFENICOL,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.046256,Active,70019855,5201447.0
-BETAINE HYDROCHLORIDE,C[N+](C)(C)CC(=O)[O-].Cl,0.997045,Inactive,70120213,11545.0
-KOPARIN,COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O,1.11005,Inactive,70158532,5318834.0
-DROSPIRENONE,CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,1.07535,Inactive,70437361,12803450.0
-ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O,0.995465,Inactive,70673654,3291.0
-VINPOCETINE,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,1.0845,Inactive,70737359,5673.0
-PROGESTERONE,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0.904175,Inactive,70741954,4920.0
-ALTRENOGEST,C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,1.0823,Inactive,70810244,13324.0
-"3',6-DIHYDROXYFLAVONE",O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,0.98169,Inactive,70934771,688662.0
-ISOPEONOL,COc1cc(O)ccc1C(C)=O,1.02965,Inactive,71182075,529402.0
-ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.1854,Inactive,71316659,68727.0
-TROSPIUM CHLORIDE,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],1.02013,Inactive,71335410,107979.0
-PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)C=CC(=O)O,1.08745,Inactive,71412146,6039.0
-GLYCYRRHIZIN,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,0.969955,Inactive,71549743,3495.0
-CLOFAZIMINE,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0.897245,Inactive,71593568,2794.0
-BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01665,Inactive,71643669,5702182.0
-DELAPRIL HYDROCHLORIDE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,1.03135,Inactive,71648095,21585224.0
-AGOMELATINE,COc1ccc2cccc(CCNC(C)=O)c2c1,1.0769,Inactive,71757762,82148.0
-MIGLITOL,OCCN1CC(O)C(O)C(O)C1CO,1.029945,Inactive,71804344,51577.0
-ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive,71872805,1984.0
-KHELLIN,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,1.0918,Inactive,72024647,3828.0
-CITRONELLAL (R+),CC(C)=CCCC(C)CC=O,1.00314,Inactive,72251128,7794.0
-L-DEOXYALLIIN,C=CCSCC(N)C(=O)O,1.0334,Inactive,72319341,98280.0
-ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.94903,Inactive,72565892,68589.0
-CEFSULODIN SODIUM,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1.[Na+],1.08095,Inactive,72570101,5702183.0
-CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-],1.12375,Inactive,72582135,5831.0
-QUINACRINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl,1.1771,Inactive,72634172,6239.0
-HECOGENIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,0.98233,Inactive,72698367,225767.0
-SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.087,Inactive,72851091,71773.0
-GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.15155,Inactive,73251822,3478.0
-SPARTEINE SULFATE,C1CCN2CC3CC(CN4CCCCC34)C2C1.O=S(=O)(O)O,1.0865,Inactive,73270648,230880.0
-CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,1.20315,Inactive,73398722,2812.0
-AVOCADYNE,C#CCCCCCCCCCCCC(O)CC(O)CO,0.800635,Inactive,73470920,3015189.0
-CLORGILINE HYDROCHLORIDE,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive,73478996,28767.0
-LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1273,Inactive,73504798,216326.0
-SODIUM NITROPRUSSIDE DIHYDRATE,N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O.O.O.[Na+].[Na+],0.99412,Inactive,73556487,
- 4-METHOXY-4'-HYDROXY-DALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,1.05785,Inactive,73605986,3950721.0
-CARNOSINE,NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,0.933215,Inactive,73613025,9369.0
-BUTOPYRONOXYL,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive,73839634,10760.0
-ALISKIREN HEMIFUMARATE,COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)C=CC(=O)O,0.977765,Inactive,73963300,74331761.0
-DAPOXETINE HYDROCHLORIDE,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1.Cl,0.68552,Inactive,73998383,22313133.0
-DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,1.012685,Inactive,74100267,3001.0
-TILETAMINE HYDROCHLORIDE,CCNC1(c2cccs2)CCCCC1=O.Cl,1.03175,Inactive,74252291,26534.0
-OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl,1.09405,Inactive,74273188,66259.0
-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,74350411,600605.0
-EDITOL,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.93835,Inactive,74420886,7615.0
-"TOTAROL-19-CARBOXYLIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12,0.95083,Inactive,74439534,4377591.0
-CEFTIOFUR HYDROCHLORIDE,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1.Cl,0.04471,Active,74564994,53394787.0
-TRANILAST,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,0.9072,Inactive,74747668,5527.0
-ALLYLISOTHIOCYANATE,C=CCN=C=S,0.98068,Inactive,74827417,5971.0
-COUMARIN,O=c1ccc2ccccc2o1,1.08715,Inactive,75153886,323.0
-RAMIPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive,75328834,5038.0
-MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.04765,Inactive,75399033,4004.0
-ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O,1.013055,Inactive,75579409,
-MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,0.045905,Active,75771018,441377.0
-NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.Cl,1.1064,Inactive,75863766,18703312.0
-IMIQUIMOD HYDROCHLORIDE,CC(C)Cn1cnc2c(N)nc3ccccc3c21.Cl,1.09455,Inactive,75980768,13982876.0
-BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl,1.089,Inactive,75994645,443867.0
-BUTACAINE SULFATE,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,0.985875,Inactive,75997482,345939.0
-HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,1.19065,Inactive,76036299,5818.0
-ALBENDAZOLE,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1.0558,Inactive,76162378,2082.0
-IZALPININ,COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1,1.016075,Inactive,76180731,5318691.0
-ACEGLUTAMIDE,CC(=O)NC(CCC(N)=O)C(=O)O,0.98207,Inactive,76235579,25561.0
-TROXIPIDE,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,1.08095,Inactive,76457614,5597.0
-SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,1.01505,Inactive,76625652,23154427.0
-PACLITAXEL,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1.0545,Inactive,76657392,4666.0
-TEBUCONAZOLE,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,1.04825,Inactive,76817461,86102.0
-CRYPTOTANSHINONE,CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,1.038005,Inactive,76821149,496348.0
-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,76833490,5458403.0
-CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,0.87512,Inactive,76885418,68539.0
-PICONOL,OCc1ccccn1,1.0118,Inactive,77213960,11474.0
-BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive,77536611,2453.0
-CLOXYQUIN,Oc1ccc(Cl)c2cccnc12,0.42104,Inactive,77595738,2817.0
-ENTACAPONE,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive,77687447,4659568.0
-"2',2'-BISEPIGALLOCATECHIN DIGALLATE",O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,1.0483,Inactive,77814484,5152597.0
-AMITRAZ,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,1.033775,Inactive,77861437,36324.0
-KARANJIN,COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O,0.916075,Inactive,77906261,11208566.0
-RETINOL,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0.99346,Inactive,78219992,1071.0
-VESAMICOL HYDROCHLORIDE,Cl.OC1CCCCC1N1CCC(c2ccccc2)CC1,1.12595,Inactive,78229404,212231.0
-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,78362017,250.0
-"5alpha-ANDROSTAN-3,17-DIONE",CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,0.86197,Inactive,78651257,443.0
-THIMEROSAL,CC[Hg]Sc1ccccc1C(=O)[O-].[Na+],0.048444,Active,78757810,5908.0
-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,78817957,4912.0
-THIOPHANATE METHYL,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.007535,Inactive,79391569,3032791.0
-SARSASAPOGENIN,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.92409,Inactive,79427797,219836.0
-PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],1.04885,Inactive,79496080,443866.0
-GUAIAZULENE,Cc1ccc(C(C)C)cc2c(C)ccc1-2,1.09465,Inactive,79560866,3515.0
-MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0.30302,Inactive,79764923,441362.0
-INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.002,Inactive,79852283,3698.0
-TEICOPLANIN [A(2-1) shown],CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,1.05125,Inactive,79862965,131887309.0
-CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12.[Na+].[Na+],0.043985,Active,80015098,13591280.0
-HYDROXYPROGESTERONE,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0332,Inactive,80112786,521928.0
-HOMOPTEROCARPIN,COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,0.892985,Inactive,80153232,454892.0
-OLMESARTAN,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.0798,Inactive,80170804,158781.0
-TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,1.012765,Inactive,80382547,5560.0
-DIALLYL SULFIDE,C=CCSCC=C,1.000635,Inactive,80630529,11617.0
-ACTINOQUINOL SODIUM,CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],1.0952,Inactive,80657953,23675748.0
-MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,1.06436,Inactive,80752299,18020.0
-MIFEPRISTONE,CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,0.934205,Inactive,80804693,4196.0
-MINAPRINE HYDROCHLORIDE,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,0.94211,Inactive,80945726,33254.0
-CIMETIDINE,CNC(=NC#N)NCCSCc1nc[nH]c1C,1.07765,Inactive,80946631,2756.0
-METHIMAZOLE,Cn1cc[nH]c1=S,0.962755,Inactive,81226581,1349907.0
-CHENODIOL,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0.97604,Inactive,81280806,5645.0
-beta-LAPACHONE,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,1.144,Inactive,81412286,3885.0
-PHENETHYLAMINE HYDROCHLORIDE,Cl.NCCc1ccccc1,0.983315,Inactive,81519526,9075.0
-DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive,81569319,65340.0
-MUPIROCIN,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,0.5259,Inactive,81695424,4264.0
-ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.921075,Inactive,81740774,77998.0
-1-MONOPALMITIN,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.9336,Inactive,81810894,14900.0
-CITRININ,CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O,0.870195,Inactive,81856970,
-DIOSGENIN,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.93303,Inactive,81993055,234096.0
-ABRINE (L),CNC(Cc1c[nH]c2ccccc12)C(=O)O,1.07005,Inactive,82115822,914.0
-NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.19725,Inactive,82197242,4449.0
-CRINAMINE,COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5,1.09885,Inactive,82371364,500027.0
-GENTAMICIN SULFATE,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O,0.78634,Inactive,82472383,44134730.0
-EFAROXAN HYDROCHLORIDE,CCC1(C2=NCCN2)Cc2ccccc2O1.Cl,0.88257,Inactive,82564264,11957548.0
-TRANEXAMIC ACID,NCC1CCC(C(=O)O)CC1,1.1156,Inactive,82578261,5526.0
-LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl,1.09035,Inactive,82580925,71412.0
-ACADESINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,1.03875,Inactive,82627738,266934.0
-PARACHLOROPHENOL,Oc1ccc(Cl)cc1,1.00285,Inactive,82698521,4684.0
-PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O,0.844185,Inactive,82780550,91499.0
-BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,1.20955,Inactive,82801041,2315.0
-CANDESARTAN,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.0332,Inactive,82811713,2541.0
-ESTRADIOL CYPIONATE,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1.178,Inactive,82930607,3263.0
-MUNDULONE,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,0.8212,Inactive,82978149,4587968.0
-DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl,1.1345,Inactive,83008847,219025.0
-TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.910695,Inactive,83013774,2723754.0
-FLAVONE,O=c1cc(-c2ccccc2)oc2ccccc12,0.99527,Inactive,83196921,10680.0
-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,83247773,47320.0
-TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl,1.0269,Inactive,83253418,6917671.0
-BURAMATE,O=C(NCc1ccccc1)OCCO,1.0768,Inactive,83412069,20787.0
-ERYTHRITOL,OCC(O)C(O)CO,0.882035,Inactive,83579799,8998.0
-GLAUCONIC ACID,CCC1C=C2C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)C(O)C1CC,0.96038,Inactive,83841581,168313577.0
-LIOTHYRONINE (L- isomer) SODIUM,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.95125,Inactive,83862514,16760684.0
-PENICILLIN G POTASSIUM,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.576135,Inactive,83888275,517573.0
-RESORCINOL MONOACETATE,CC(=O)Oc1cccc(O)c1,1.0273,Inactive,83889405,5055.0
-BENZBROMARONE,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1.02841,Inactive,84001971,2333.0
-TAURINE,NCCS(=O)(=O)O,1.0981,Inactive,84004080,1123.0
-"7,8-DIMETHOXYFLAVONE",COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,0.902045,Inactive,84043398,689014.0
-SULISOBENZONE,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,1.0632,Inactive,84186952,19988.0
-GABAPENTIN,NCC1(CC(=O)O)CCCCC1,0.871945,Inactive,84234915,3446.0
-METHAZOLAMIDE,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.97432,Inactive,84299221,4100.0
-CYACETACIDE,N#CCC(=O)NN,1.07775,Inactive,84473052,8820.0
-GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0431175,Active,84613517,5379.0
-TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.044023,Active,84632098,5578.0
-BAMBUTEROL HYDROCHLORIDE,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl,1.10275,Inactive,84808760,54765.0
-METHOXYVONE,COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,1.00056,Inactive,84838690,2734290.0
-ACETYLCYSTEINE,CC(=O)NC(CS)C(=O)O,1.09485,Inactive,84907684,581.0
-NORETHINDRONE ACETATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,1.1001,Inactive,85133938,541197.0
-AMINOPTERIN,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0.991855,Inactive,85166719,2154.0
-PHENOBARBITAL,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,1.0268,Inactive,85478953,4763.0
-LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl,1.00314,Inactive,85796367,13208114.0
-MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.92835,Inactive,85809537,4271.0
-CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.88504,Inactive,85860394,2519.0
-PIRENZEPINE HYDROCHLORIDE,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl,1.08335,Inactive,85938303,71405.0
-CANRENONE,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,1.18395,Inactive,86031729,319260.0
-MONENSIN SODIUM,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)[O-])O3)O2)O1.[Na+],0.97272,Inactive,86163801,16760571.0
-CYCLAMIC ACID,O=S(=O)(O)NC1CCCCC1,1.07355,Inactive,86234992,7533.0
-SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.20025,Inactive,86276579,5319.0
-GRISEOFULVIN,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0757,Inactive,86331217,3512.0
-CYTISINE,O=c1cccc2n1CC1CNCC2C1,1.0339,Inactive,86341543,22407.0
-"2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID",COc1ccc(C(=O)O)c(O)c1OC,1.03455,Inactive,86391866,79737.0
-AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,0.919235,Inactive,86478974,29770.0
-TOPOTECAN HYDROCHLORIDE,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,1.0943,Inactive,86507309,5459070.0
-TROMETHAMINE,NC(CO)(CO)CO,1.1219,Inactive,86557974,6503.0
-COTARNINE CHLORIDE,COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],1.01105,Inactive,86812665,160908.0
-CARYOPHYLLENE [t(-)],C=C1CC=C(C)CCC2C1CC2(C)C,1.089,Inactive,86846785,5153010.0
-EPROBEMIDE,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,1.0649,Inactive,86979503,65659.0
-MIZORIBINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,0.96806,Inactive,87123606,4213.0
-METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive,87452685,23675749.0
-CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1,1.09065,Inactive,87548825,22420.0
-TIOPRONIN,CC(S)C(=O)NCC(=O)O,0.905885,Inactive,87589561,5483.0
-EVOXINE,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,1.018745,Inactive,87598397,73416.0
-ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.14685,Inactive,87706180,60871.0
-SINOMENINE,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive,87816382,416119.0
-PIROMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,1.09255,Inactive,87821278,4855.0
-TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O,1.06395,Inactive,87863502,5394.0
-GLIQUIDONE,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.0545,Inactive,87880235,91610.0
-"ALGINIC ACID [Mol Wt ~200,000; monomers shown]",COC1C(C(=O)O)OC(C)C(O)C1O.COC1OC(C(=O)O)C(O)C(O)C1O,0.861715,Inactive,87925522,168314044.0
-CITROPTEN,COc1cc(OC)c2ccc(=O)oc2c1,1.05495,Inactive,87944816,2775.0
-POTASSIUM p-AMINOBENZOATE,Nc1ccc(C(=O)[O-])cc1.[K+],1.009945,Inactive,87947013,23663628.0
-NOREPINEPHRINE TARTRATE,NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.12015,Inactive,87988899,297812.0
-HEXESTROL,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.715915,Inactive,88234565,3606.0
-NONOXYNOL-9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0.99581,Inactive,88383989,72385.0
-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,88384311,168314095.0
-ISOTRETINON,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,0.950155,Inactive,88420793,5538.0
-TRICHLOROETHYLENE,ClC=C(Cl)Cl,1.1251,Inactive,88423857,6575.0
-MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive,88447197,22530.0
-IOHEXOL,CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,1.12425,Inactive,88547914,3734.0
-FLUBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive,88576722,35802.0
-DIOXYBENZONE,COc1ccc(C(=O)c2ccccc2O)c(O)c1,0.931725,Inactive,88796543,8569.0
-ETHAMIVAN,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.11545,Inactive,88959874,9363.0
-BENZOCLIDINE,O=C(OC1CN2CCC1CC2)c1ccccc1,1.011515,Inactive,88977285,65630.0
-EMETINE DIHYDROCHLORIDE,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl,1.18795,Inactive,89240197,9425.0
-HYCANTHONE,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,1.02759,Inactive,89251565,3634.0
-BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.11105,Inactive,89264815,222515.0
-ETHENZAMIDE,CCOc1ccccc1C(N)=O,0.926305,Inactive,89294589,3282.0
-PAEONOL,COc1ccc(C(C)=O)c(O)c1,0.860815,Inactive,89425968,11092.0
-PIPEMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.0500505,Active,89463693,4831.0
-LAPACHOL METHYL ETHER,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,0.90809,Inactive,89554941,96950.0
-TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,0.951675,Inactive,89646680,114869.0
-BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,0.97647,Inactive,89706481,62884.0
-SCOPOLAMINE HYDROBROMIDE,Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0.94145,Inactive,89713857,517999.0
-SERINE (L),NC(CO)C(=O)O,1.08095,Inactive,89891257,617.0
-OXONITINE,COCC12CN(C=O)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1,1.0366,Inactive,89986165,3382941.0
-TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive,90105920,66069.0
-MYRICETIN,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,1.04655,Inactive,90151463,5281672.0
-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,90183409,2862.0
-PRASTERONE,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0.867185,Inactive,90215328,76.0
-BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,1.000325,Inactive,90308355,2307.0
-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,90411042,5133652.0
-APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,1.04625,Inactive,90527965,5702010.0
-QUININE HDROCHLORIDE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cl,1.06625,Inactive,90567337,6850727.0
-SYMCLOSENE,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.842675,Inactive,90741016,6909.0
-DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.09685,Inactive,90741504,15432.0
-HARMALINE,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,0.92112,Inactive,90826761,3564.0
-TRIMEBUTINE MALEATE,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)C=CC(=O)O,0.992635,Inactive,90883111,657267.0
-PHYSOSTIGMINE,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,1.0715,Inactive,91052472,4811.0
-ASCORBYL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O,0.882085,Inactive,91127680,54676825.0
-LOMERIZINE HYDROCHLORIDE,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl,1.004675,Inactive,91130022,13579832.0
-NIFUROXAZIDE,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0.97335,Inactive,91136660,13764.0
-PRANOPROFEN,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.302435,Inactive,91340804,4888.0
-PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,1.05885,Inactive,91555810,73957.0
-AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive,91566649,107166.0
-GANGALEOIDIN,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,0.934785,Inactive,91589015,4565183.0
-DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.80824,Inactive,91756397,456389.0
-TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1.Cl,0.877595,Inactive,91899664,64690.0
-METHYLDOPA,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,1.1062,Inactive,92022173,4138.0
-ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,1.05115,Inactive,92249107,224.0
-CHLOROACETOXYQUINOLINE,CC(=O)Oc1ccc(Cl)c2cccnc12,0.0572295,Active,92347575,2718.0
-"CHRYSANTHEMIC ACID, ETHYL ESTER",CCOC(=O)C1C(C=C(C)C)C1(C)C,1.06845,Inactive,92393816,7334.0
-ERYTHROSINE SODIUM,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],0.86148,Inactive,92828422,27872.0
-ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,1.07795,Inactive,92898166,3278.0
-FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,1.06845,Inactive,93053030,3324.0
-CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+],1.09155,Inactive,93108600,27503.0
-IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,0.907295,Inactive,93182779,8228.0
-HYDROCORTISONE VALERATE,CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.0727,Inactive,93191922,5225092.0
-AVANAFIL,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,1.03605,Inactive,93364797,18762634.0
-MESTRANOL,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,0.88683,Inactive,93386384,4080.0
-IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,1.09895,Inactive,93441158,3741.0
-ACEXAMIC ACID,CC(=O)NCCCCCC(=O)O,0.987425,Inactive,93677041,2005.0
-EUCALYPTOL,CC12CCC(CC1)C(C)(C)O2,1.0604,Inactive,93925661,2758.0
-SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.99276,Inactive,93950161,5358.0
-PIDOLIC ACID,O=C1CCC(C(=O)O)N1,0.95818,Inactive,94002719,499.0
-MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl,1.1762,Inactive,94132921,66070.0
-PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00006,Inactive,94152633,11078.0
-CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],0.0463205,Active,94206297,23675643.0
-METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.11645,Inactive,94322130,4170.0
-FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.83124,Inactive,94325157,134018.0
-DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.006885,Inactive,94560541,3092.0
-STREPTOZOSIN,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,0.67693,Inactive,94639639,5300.0
-DICHLORISONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,1.12435,Inactive,94641786,5219692.0
-PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.0947,Inactive,94672305,4891.0
-PRULIFLOXACIN,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0.0437805,Active,94790366,65947.0
-BUSSEIN,COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C,0.87616,Inactive,95131252,54679057.0
-PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl,1.01248,Inactive,95144456,66068.0
-CEFORANIDE,NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,0.045326,Active,95241970,5229712.0
-RAMIFENAZONE,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl,1.1656,Inactive,95525368,83592.0
-PIDOTIMOD,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,1.01096,Inactive,95529717,114751.0
-ATAZANAVIR SULFATE,COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O,0.916335,Inactive,95661578,76034172.0
-MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,1.1355,Inactive,95821763,54677470.0
-SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,0.977945,Inactive,95838380,5143.0
-IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,1.00518,Inactive,96039000,3743.0
-BACLOFEN HYDROCHLORIDE (+/-),Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,1.031075,Inactive,96055930,6602720.0
-RHETSININE,CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,0.95351,Inactive,96145938,99652.0
-EPIGALLOCATECHIN-3-MONOGALLATE,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.801255,Inactive,96282588,1287.0
-MORANTEL CITRATE,Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.986325,Inactive,96591575,57369824.0
-LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,1.15185,Inactive,96711135,108031.0
-SULFANITRAN,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1.012765,Inactive,96750330,5334.0
-BENFOTIAMINE,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,1.1025,Inactive,96857816,2320.0
-4-ANISALDEHYDE,COc1ccc(C=O)cc1,1.02817,Inactive,96904409,31244.0
-TRIPTOPHENOLIDE,CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,0.998775,Inactive,96942067,4307850.0
-CRESOPIRINE,CC(=O)Oc1c(C)cccc1C(=O)O,0.959825,Inactive,97009448,78094.0
-BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.027825,Inactive,97212702,2343.0
-ETHYL ORSELLINATE,CCOC(=O)c1c(C)cc(O)cc1O,0.996745,Inactive,97318140,75653.0
-"3,5-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,0.975625,Inactive,97382133,5393151.0
-MEXICANOLIDE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.085,Inactive,97425044,267328.0
-TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1,0.98038,Inactive,97590567,6048.0
-LEVOTHYROXINE SODIUM,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.99399,Inactive,97668590,23670461.0
-LUPANINE PERCHLORATE,O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive,97848172,5351561.0
-CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.849105,Inactive,97962227,12451863.0
-"N-METHYL (-)EPHEDRINE [1R,2S]",CC(C(O)c1ccccc1)N(C)C,0.94476,Inactive,97987404,4374.0
-BENZALKONIUM CHLORIDE HYDRATE,CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-],0.0543775,Active,98104745,168314442.0
-PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl,1.11785,Inactive,98223353,9373.0
-CEDROL,CC1CCC2C(C)(C)C3CC12CCC3(C)O,1.0535,Inactive,98270862,522667.0
-FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.99794,Inactive,98395332,3365.0
-SMILAGENIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,1.13015,Inactive,98424451,313012.0
-beta-CARYOPHYLLENE ALCOHOL,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,1.09885,Inactive,98521080,61125.0
-PERINDOPRILAT,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,1.01671,Inactive,98622630,4687013.0
-DOCUSATE SODIUM,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],1.0186,Inactive,98960802,23673837.0
-OXIRACETAM,NC(=O)CN1CC(O)CC1=O,1.0235,Inactive,99102346,4626.0
-CLONIXIN,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,1.00755,Inactive,99131124,28718.0
-CANTHARIDIN,CC12C(=O)OC(=O)C1(C)C1CCC2O1,0.928455,Inactive,99184566,2545.0
-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,99239134,3451.0
-AKLOMIDE,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.10895,Inactive,99390948,2075.0
-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,99421124,5360.0
-ARBUTIN,OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,0.99262,Inactive,99506090,346.0
-MOGUISTEINE,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,1.11495,Inactive,99580402,65935.0
-SPERMINE,NCCCNCCCCNCCCN,1.10795,Inactive,99605331,1103.0
-GEDUNOL,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,0.99785,Inactive,99770571,3980897.0
-MAFENIDE HYDROCHLORIDE,Cl.NCc1ccc(S(N)(=O)=O)cc1,0.98297,Inactive,99808599,67313.0
+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