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,pubchem_name
-OSAJIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,0.883485,Inactive,10011876,95168.0,osajin
-CYCLOHEXIMIDE,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0.206035,Inactive,10022076,2900.0,"4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione"
-CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.979115,Inactive,10030807,2717.0,chlormezanone
-NOBILETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.83375,Inactive,10030844,72344.0,nobiletin
-HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.027025,Inactive,10040046,3552.0,halazone
-ATOVAQUONE,O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.1919,Inactive,10042688,,
-CUELURE,CC(=O)CCc1ccc(OC(C)=O)cc1,0.897515,Inactive,10074441,19137.0,4-(p-acetoxyphenyl)-2-butanone
-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,"sodium;3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
-COUMOPHOS,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.95502,Inactive,10102264,2871.0,coumaphos
-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,pentamidine isethionate
-FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.17455,Inactive,10118816,3547.0,fasudil
-FLUNARIZINE HYDROCHLORIDE,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,0.93939,Inactive,10128636,35353.0,1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;dihydrochloride
-IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.18165,Inactive,10132544,3737.0,iothalamic acid
-"ANDROSTA-1,4-DIEN-3,17-DIONE",CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,1.010385,Inactive,10137384,2192.0,"10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione"
-BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1.0888,Inactive,10158484,77082.0,bendamustine hydrochloride
-PROSCILLARIDIN A,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,0.97744,Inactive,10158959,4951.0,sandoscill
-KOBUSONE,CC1(C)CC2C(=O)CCC3OC3(C)CCC21,0.94569,Inactive,10171962,3440569.0,"4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-one"
-CORTISONE,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,1.02705,Inactive,10172814,521440.0,cortisone-[2h7]
-LEAD ACETATE,CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781,164511932.0,lead(2+) dihydride;diacetate
-DIETHYLTOLUAMIDE,CCN(CC)C(=O)c1cccc(C)c1,0.980575,Inactive,10178442,4284.0,diethyltoluamide
-BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.96387,Inactive,10185945,248507.0,"1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo(de,g)quinoline-2,9-diol"
-PRAXADINE HYDROCHLORIDE,Cl.N=C(N)n1cccn1,0.041964,Active,10202577,2734672.0,pyrazole-1-carboxamidine monohydrochloride
-PAROMOMYCIN SULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.915355,Inactive,10206925,5458443.0,"aminosiline, sulfate"
-AZELAIC ACID,O=C(O)CCCCCCCC(=O)O,1.1203,Inactive,10214186,2266.0,azelaic acid
-SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,1.14195,Inactive,10224280,5326.0,sulfameter
-SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.85563,Inactive,10226532,5335.0,sulfaphenazole
-ISOKOBUSONE,C=C1CCC2C(CC2(C)C)C(=O)CCC1O,0.973945,Inactive,10233204,3860435.0,isokobusone
-LEVOCARNITINE PROPIONATE HYDROCHLORIDE,CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],1.0483,Inactive,10252674,13020033.0,(+/-)-propionylcarnitine chloride
-MIANSERIN HYDROCHLORIDE,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.0286,Inactive,10255427,68551.0,mianserin hydrochloride
-ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.93654,Inactive,10256550,3364609.0,acetic acid [2-[anilino(oxo)methyl]phenyl] ester
-MERBROMIN,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.91193,Inactive,10270804,9853537.0,"disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury(1+);hydroxide"
-PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,0.9396,Inactive,10280207,4760.0,phenindione
-ETHIONAMIDE,CCc1cc(C(N)=S)ccn1,0.97992,Inactive,10290301,2761171.0,ethionamide
-DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive,10307694,66063.0,diphenylpyraline hydrochloride
-NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive,10327055,66826.0,nitarsone
-BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,1.00505,Inactive,10328898,50088.0,bepridil hydrochloride
-DOMPERIDONE,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,1.1573,Inactive,10358271,3151.0,domperidone
-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,10373472,2263.0,"dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2h)-yl)-4-methyl-8-((2-methylbut-2-enoyl)oxy)octahydro-1h,7h-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8h)-dicarboxylate"
-CADIN-4-EN-10-OL,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,0.758215,Inactive,10374767,519662.0,alpha-cadinol
-IRETOL,COc1c(O)cc(O)cc1O,0.89596,Inactive,10390940,4303263.0,"2-methoxybenzene-1,3,5-triol"
-SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.893925,Inactive,10392769,5344.0,sulfisoxazole
-PIMAGEDINE HYDROCHLORIDE,Cl.N=C(N)NN,0.909215,Inactive,10402815,2734687.0,pimagedine hydrochloride
-TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,1.14,Inactive,10410255,41781.0,torsemide
-PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.9386,Inactive,10428746,16362.0,pimozide
-CADAVERINE TARTRATE,NCCCN.O=C(O)C(O)C(O)C(=O)O,1.00589,Inactive,10458628,6710768.0,"2,3-dihydroxybutanedioic acid;propane-1,3-diamine"
-THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],1.0955,Inactive,10519560,6202.0,thiamine hydrochloride
-PIPERAZINE,C1CNCCN1,1.020595,Inactive,10523039,4837.0,piperazine
-FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.99769,Inactive,10525386,3326.0,famprofazone
-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,"(6,10,10,14,15,21,22-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl) acetate"
-TRYPTAMINE,NCCc1c[nH]c2ccccc12,1.008055,Inactive,10575966,1150.0,tryptamine
-"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive,10579401,521171.0,"3,4',5,6,7-pentamethoxyflavone"
-PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl,1.1072,Inactive,10582194,92163.0,prilocaine hydrochloride
-CLOPIDOGREL SULFATE,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O,1.07165,Inactive,10633827,16757820.0,"methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate sulfate"
-REBAMIPIDE,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.965255,Inactive,10642332,5042.0,rebamipide
-GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active,10647039,3055173.0,"7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid"
-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,mangostin
-MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive,10692013,896.0,melatonin
-"DEOXYSAPPANONE B 7,4'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,0.83942,Inactive,10693564,4026888.0,"deoxysappanone b 7,4'-dimethyl ether"
-ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,1.0539,Inactive,10708213,71764.0,alfuzosin hydrochloride
-LEVOMENTHOL,CC1CCC(C(C)C)C(O)C1,0.93345,Inactive,10710664,1254.0,menthol
-CREATININE,CN1CC(=O)NC1=N,0.973945,Inactive,10716220,588.0,creatinine
-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,"but-2-enedioic acid;n-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide"
-DIMETHYL FUMARATE,COC(=O)C=CC(=O)OC,1.0777,Inactive,10726600,12215.0,dimethyl but-2-enedioate
-DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active,10732636,21453.0,diaveridine
-"HAEMATOMMIC ACID, ETHYL ESTER",CCOC(=O)c1c(C)cc(O)c(C=O)c1O,0.0424465,Active,10739038,3940691.0,"ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate"
-CROTAMITON,CC=CC(=O)N(CC)c1ccccc1C,1.050335,Inactive,10758343,2883.0,crotamiton
-ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.903685,Inactive,10762499,66368.0,alprenolol hydrochloride
-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,"(+)-(3r,5s)-xu 62-320 (free acid)"
-BEMOTRIZINOL,CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1,1.1655,Inactive,10789032,135487856.0,bemotrizinol
-DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl,1.0904,Inactive,10844804,64647.0,doxapram hydrochloride
-TOLTRAZURIL,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,1.005345,Inactive,10855023,68591.0,toltrazuril
-NEFOPAM,CN1CCOC(c2ccccc2)c2ccccc2C1,0.972115,Inactive,10859580,4450.0,nefopam
-ZALCITABINE,Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0993,Inactive,10875921,5718.0,4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
-DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,1.03945,Inactive,10895963,3182.0,dyphylline
-BERGAPTEN,COc1c2ccoc2cc2oc(=O)ccc12,1.1147,Inactive,10914236,2355.0,bergapten
-DIHYDROGEDUNIN,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.1456,Inactive,10921216,542117.0,dihydrogedunin
-FIPEXIDE HYDROCHLORIDE,Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.02455,Inactive,10937172,161803.0,fipexide hydrochloride
-DESLORATADINE HYDROCHLORIDE,Cl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,1.09055,Inactive,10938557,56971360.0,desloratadine hydrochloride
-NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.05735,Inactive,10947089,4122.0,nocodazole
-4-METHYLDAPHNETIN,Cc1cc(=O)oc2c(O)c(O)ccc12,1.055345,Inactive,10953465,5355836.0,4-methyldaphnetin
-GIBBERELLIC ACID,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive,10955478,522636.0,gibberellins
-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,"methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate"
-DIHYDROICTHYONE,COc1cc2c(cc1-c1coc3c4c(c(OC)cc3c1=O)OC(C)(C)CC4)OCO2,1.0868,Inactive,10973050,,
-ETOMIDATE,CCOC(=O)c1cncn1C(C)c1ccccc1,0.99124,Inactive,10994118,36339.0,ethyl 1-(1-phenylethyl)-1h-imidazole-5-carboxylate
-HEPARIN SODIUM,NC1C(OC2C(C(=O)[O-])OC(COC3C(CO)OC(O)C(O)C3O)C(OS(=O)(=O)[O-])C2O)OC(COS(=O)(=O)[O-])C(O)C1O,1.0081,Inactive,10998864,,
-AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],1.07017,Inactive,11023541,,
-EPALRESTAT,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,1.05885,Inactive,11026533,3235.0,epalrestate
-ACESULFAME POTASSIUM,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],0.90483,Inactive,11037192,11074431.0,acesulfame potassium
-IPROHEPTINE HYDROCHLORIDE,CC(C)CCCC(C)NC(C)C.Cl,1.06315,Inactive,11058545,19916.0,iproheptine hydrochloride
-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,phloretin
-CYCLOSERINE (D),NC1CONC1=O,1.02569,Inactive,11063963,401.0,dl-cycloserine
-4-NONYLPHENOL,CCCCCCCCCc1ccc(O)cc1,1.01605,Inactive,11066313,1752.0,4-nonylphenol
-CYROMAZINE,Nc1nc(N)nc(NC2CC2)n1,0.89464,Inactive,11066991,47866.0,cyromazine
-TRIADIMEFON,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,1.1375,Inactive,11077112,39385.0,triadimefon
-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,"gitoxigenin 3,16-diacetate"
-PILOCARPINE NITRATE,CCC1C(=O)OCC1Cc1cncn1C.O=[N+]([O-])O,1.03225,Inactive,11095690,18529172.0,"nitric acid; xi,xi-pilocarpine"
-LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1,1.065325,Inactive,11096052,3950.0,lomustine
-TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.80537,Inactive,11097952,5546.0,triamterene
-HUMULENE (alpha),CC1=CCCC(C)=CCC(C)(C)C=CC1,1.0964,Inactive,11108237,23204.0,"1,4,8-cycloundecatriene, 2,6,6,9-tetramethyl-, (1e,4e,8e)-"
-NIACIN,O=C(O)c1cccnc1,1.1924,Inactive,11125715,938.0,nicotinic acid
-SUBERIC ACID,O=C(O)CCCCCCC(=O)O,1.01575,Inactive,11128685,10457.0,suberic acid
-EXEMESTANE,C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.98797,Inactive,11143719,4460995.0,"6-methylideneandrosta-1,4-diene-3,17-dione"
-NORHARMAN,c1ccc2c(c1)[nH]c1cnccc12,0.832055,Inactive,11146605,64961.0,norharman
-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,"[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate"
-CAMPHOR,CC12CCC(CC1=O)C2(C)C,1.006835,Inactive,11150641,2537.0,camphor
-MATRINE,O=C1CCCC2C3CCCN4CCCC(CN12)C34,1.05445,Inactive,11162280,285698.0,(+)-sophoridine
-HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.02145,Inactive,11165973,3559.0,haloperidol
-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,cid 45934454
-ACETOSYRINGONE,COc1cc(C(C)=O)cc(OC)c1O,0.95268,Inactive,11172281,17198.0,acetosyringone
-16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0.955095,Inactive,11186448,296384.0,"3-hydroxy-16-methyl-16,17-epoxypregn-5-en-20-one"
-FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,0.541395,Inactive,11192176,3368.0,"9h-purin-6-amine, 2-fluoro-9-(5-o-phosphono-beta-d-arabinofuranosyl)-"
-AMPROLIUM,CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],0.917325,Inactive,11199741,73341.0,1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-picolinium chloride
-TIOXOLONE,O=c1oc2cc(O)ccc2s1,0.93819,Inactive,11202580,72139.0,tioxolone
-AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.79732,Inactive,11207832,2159.0,amisulpride
-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,11221274,4630412.0,cefotetan free acid
-STAVUDINE,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0.80759,Inactive,11243605,5155.0,"1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione"
-UREA,NC(N)=O,0.963835,Inactive,11271278,1176.0,urea
-MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive,11273098,7638.0,monobenzone
-NIACINAMIDE,NC(=O)c1cccnc1,1.10405,Inactive,11295312,936.0,niacinamide
-SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive,11302399,11033.0,sulfacarbamide
-4-ACETOXYPHENOL,CC(=O)Oc1ccc(O)cc1,0.92669,Inactive,11322636,96009.0,4-acetoxyphenol
-ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.99039,Inactive,11322798,3295.0,ethoxzolamide
-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,pyronaridine tetraphosphate
-FLOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,0.0526195,Active,11323874,3363.0,5-fluoro-2'-deoxyuridine
-LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl,1.027,Inactive,11324159,6314.0,lidocaine hydrochloride
-CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,1.03075,Inactive,11327263,10339178.0,carboplatin
-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,11327263,109291.0,"calcium;2,3,4,5,6,7-hexahydroxyheptanoate"
-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,disopyramide phosphate
-ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0.95115,Inactive,11335144,5731.0,"2-oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-"
-OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.5648,Inactive,11341486,16779.0,oxyclozanide
-AMIKACIN HYDRATE,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O,0.046522,Active,11349651,121595911.0,amikacin (hydrate)
-"4,4'-DIMETHOXYDALBERGIONE",C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,1.14505,Inactive,11358626,364106.0,"4,4'-dimethoxydalbergione"
-ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,1.14675,Inactive,11368022,56704.0,roxatidine acetate hydrochloride
-MILTEFOSINE [5mM],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1.000495,Inactive,11369741,3599.0,miltefosine
-GADOTERIDOL,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],1.08735,Inactive,11378742,60714.0,gadoteridol
-TRYPTOPHAN (L),NC(Cc1c[nH]c2ccccc12)C(=O)O,1.0594,Inactive,11387303,1148.0,dl-tryptophan
-ALIZARIN,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,1.1427,Inactive,11398298,6293.0,alizarin
-ENTECAVIR MONOHYDRATE,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.O,0.81568,Inactive,11432592,135761783.0,"2-amino-9-(4-hydroxy-3-hydroxymethyl-2-methylene-cyclopentyl)-1,9-dihydro-purin-6-one monohydrate"
-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,11444785,5240852.0,"[12,14-diacetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate"
-PRAMIPEXOLE DIHYDROCHLORIDE,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive,11444986,13670715.0,"n6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrogen chloride (1:2)"
-CETALKONIUM CHLORIDE,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.093284,Active,11449807,31202.0,cetalkonium chloride
-UMBELLIFERONE,O=c1ccc2ccc(O)cc2o1,1.01973,Inactive,11451504,5281426.0,umbelliferone
-ROBENIDINE HYDROCHLORIDE,Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.609345,Inactive,11452115,53395032.0,"1,2-bis[(4-chlorophenyl)methylideneamino]guanidine;hydrochloride"
-PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,1.05395,Inactive,11457081,40326.0,permethrin
-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,11479197,73228437.0,selamectin impurity b
-CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl,0.059482,Active,11486953,,
-THREONINE (L),CC(O)C(N)C(=O)O,1.0499,Inactive,11489026,205.0,2-amino-3-hydroxybutanoic acid
-KINETIN,c1coc(CNc2ncnc3[nH]cnc23)c1,1.12195,Inactive,11489358,3830.0,kinetin
-IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.075,Inactive,11499288,5291.0,imatinib
-PREGNENOLONE,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.09825,Inactive,11509413,1027.0,3-hydroxypregn-5-en-20-one
-TRIMETOZINE,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,1.088395,Inactive,11513824,12478.0,trimetozine
-ACENEURAMIC ACID,CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,1.21185,Inactive,11518588,906.0,"neuraminic acid, n-acetyl-"
-METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,1.1285,Inactive,11522885,15459.0,metaxalone
-PROPOXUR,CNC(=O)Oc1ccccc1OC(C)C,1.13335,Inactive,11531022,4944.0,propoxur
-IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl,0.904985,Inactive,11535236,3690.0,ifosfamide
-TRICHLORMETHINE HYDROCHLORIDE,Cl.ClCCN(CCCl)CCCl,1.1157,Inactive,11542095,61220.0,tris(2-chloroethyl)amine hydrochloride
-SPICULISPORIC ACID,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,1.04505,Inactive,11554676,316426.0,"4,5-dicarboxy-gamma-pentadecanolactone"
-XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive,11636623,5699.0,xanthurenic acid
-METHSCOPOLAMINE BROMIDE,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-],1.05335,Inactive,11639186,16757702.0,(-)-scopolamine methyl bromide
-METHYL PARABEN,COC(=O)c1ccc(O)cc1,1.005715,Inactive,11753932,7456.0,methylparaben
-DANTHRON,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0.979395,Inactive,12015768,2950.0,danthron
-ASPARTIC ACID (L),NC(CC(=O)O)C(=O)O,0.985605,Inactive,12082021,424.0,dl-aspartic acid
-ADENOSINE,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1.1587,Inactive,12275895,191.0,"2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
-ALLYLTHIOUREA,C=CCNC(N)=S,0.94697,Inactive,12289491,1549517.0,allylthiourea
-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,puromycin dihydrochloride from streptomyces alboniger powder
-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,zinc;3-(acetyloxymethyl)-7-[(5-amino-5-carboxylatopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
-HEXYLENE GLYCOL,CC(O)CC(C)(C)O,0.98897,Inactive,13432419,7870.0,hexylene glycol
-OLEANOLIC ACID,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,1.0288,Inactive,13509982,619166.0,3-hydroxyolean-12-en-28-oic acid
-IRIGENIN,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.004685,Inactive,13519710,5464170.0,irigenin
-SANTONIN,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.93728,Inactive,13520449,5156.0,"3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3h,4h)-dione"
-LARIXOL ACETATE,C=CC(C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C,0.719915,Inactive,13574492,5226790.0,"[4-(3-hydroxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1h-naphthalen-1-yl] acetate"
-CHOLIC ACID,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0761,Inactive,13731778,303.0,ox bile extract
-CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.81145,Inactive,13856050,2662.0,celecoxib
-GLUCOSAMINIC ACID,NC(C(=O)O)C(O)C(O)C(O)CO,0.999795,Inactive,14042806,235915.0,"2-amino-3,4,5,6-tetrahydroxyhexanoic acid"
-GARLICIN,C=CCSSCC=C,1.0115,Inactive,14146216,16590.0,diallyl disulfide
-TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,1.025545,Inactive,14211124,9971980.0,tramal
-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,"posaconazole diastereoisomer 1 (r,r,r,r)"
-PIMPINELLIN,COc1c(OC)c2occc2c2oc(=O)ccc12,1.03675,Inactive,14264433,4825.0,pimpinellin
-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,"n-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide"
-PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)C=CC(=O)O,0.5204,Inactive,14785360,71175.0,fumaric acid; perhexiline
-FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1.0749,Inactive,14799631,3333.0,felodipine
-DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1.27315,Inactive,14836842,2955.0,dapsone
-TOSUFLOXACIN TOLUENESULFONATE HYDRATE,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,0.0925355,Active,14848323,5282468.0,tosufloxacin tosilate
-QUIPAZINE MALEATE,O=C(O)C=CC(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,0.991405,Inactive,14861217,22027.0,quipazine (maleate)
-FLUOCINONIDE,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,1.16535,Inactive,14895101,3382.0,metosyn
-BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,1.0101,Inactive,14945191,66448.0,benactyzine hydrochloride
-THIOGUANINE,Nc1nc2nc[nH]c2c(=S)[nH]1,0.945165,Inactive,15021852,2723601.0,thioguanine
-CYPROTERONE,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,1.149,Inactive,15080530,3015.0,"1-acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1h)-one"
-OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive,15212506,34312.0,oxcarbazepine
-CHOLESTERYL ACETATE,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,0.865765,Inactive,15309132,222529.0,cholest-5-en-3-yl acetate
-THEAFLAVIN MONOGALLATES,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)c2c1)c1cc(O)c(O)c(O)c1,0.93618,Inactive,15327935,4657307.0,"[5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate"
-PANTOTHENIC ACID(d) Na salt,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Na+],1.0257,Inactive,15403565,23679634.0,"beta-alanine, n-[(2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, monosodium salt"
-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,15539533,5372.0,19-epi fk-506
-PENTAGASTRIN,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,0.899695,Inactive,15689947,4734.0,"pentagastrin, >=95% (hplc), powder"
-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,15744167,4441.0,"4h-1-benzopyran-4-one, 7-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2s)-"
-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,15755784,3503.0,gossypol
-TYROSINE HYDROCHLORIDE,Cl.NC(Cc1ccc(O)cc1)C(=O)O,0.84986,Inactive,15769992,11183551.0,[1-carboxy-2-(4-hydroxyphenyl)ethyl]azanium;chloride
-PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1,0.973255,Inactive,15845413,40632.0,pirfenidone
-ORSELLINIC ACID,Cc1cc(O)cc(O)c1C(=O)O,0.86994,Inactive,15858853,68072.0,"benzoic acid, 2,4-dihydroxy-6-methyl-"
-ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,0.993395,Inactive,16120610,121219704.0,2-acetyloxy-4-methoxy-6-methylbenzoic acid
-RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl,1.03638,Inactive,16122026,15165.0,rimantadine hydrochloride
-"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,0.981165,Inactive,16228121,688715.0,"3,4'-dihydroxyflavone"
-2-CARENE-3-ONE,CC1=CC2C(CC1=O)C2(C)C,0.851995,Inactive,16465674,12652913.0,2-caren-4-one
-MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.988385,Inactive,16505926,4205.0,mirtazapine
-LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.047809,Active,16517632,68624.0,lomefloxacin hydrochloride
-PHENOTHRIN,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0.897485,Inactive,16581508,4767.0,phenothrin
-KHAYASIN C,CCC(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(CC(=O)OC)C1(C)C,1.04101,Inactive,16624129,3477280.0,"[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate"
-COLISTIMETHATE SODIUM,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],0.0528565,Active,16794485,5702027.0,[brit.j.pharmacol.chemother. 23:552 (1964)]
-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,kb 2413; kg 2413; ly 188695; rapimine
-LUNARINE,O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1,1.0208,Inactive,17108760,157502.0,"22-oxa-5,10,14-triazatetracyclo[16.9.2.01,23.021,28]nonacosa-2,16,18(29),19,21(28)-pentaene-4,15,25-trione"
-AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,1.08795,Inactive,17155592,51040.0,avobenzone
-TOBRAMYCIN,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,0.044455,Active,17206037,5496.0,tobracin
-ISOSORBIDE DINITRATE,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,1.01323,Inactive,17269185,3780.0,isosorbide dinitrate mixture
-FORMESTANE,CC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O,1.1182,Inactive,17310325,4375537.0,"4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-3,17-dione"
-TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.02719,Inactive,17324980,5475.0,tilorone
-ADENOSINE TRIPHOSPHATE DISODIUM,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)C(O)C1O.[Na+].[Na+],1.04205,Inactive,17423899,3830314.0,cid 3830314
-CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1.07655,Inactive,17485515,2646.0,cefprozil (e)-isomer
-ARECOLINE HYDROBROMIDE,Br.COC(=O)C1=CCCN(C)C1,1.0495,Inactive,17521971,9301.0,arecoline hydrobromide
-SODIUM CYCLAMATE,O=S(=O)([O-])NC1CCCCC1.[Na+],1.03755,Inactive,17524322,23665706.0,sodium cyclamate
-CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.007935,Inactive,17774388,2708.0,chlorambucil
-PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive,18029783,6084.0,papaverine hydrochloride
-METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,0.94056,Inactive,18367436,326186.0,"1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one"
-BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.0414,Inactive,18435445,91495.0,(+)-brompheniramine maleate; (+)-parabromdylamine maleate; (s)-brompheniramine maleate
-FIROCOXIB,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.971025,Inactive,18565867,208910.0,firocoxib
-SERTRALINE HYDROCHLORIDE,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.261305,Inactive,18624770,13408687.0,"4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride"
-PHENOTHIAZINE,c1ccc2c(c1)Nc1ccccc1S2,0.88631,Inactive,18642798,7108.0,phenothiazine
-CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12,0.46333,Inactive,19174112,2788.0,clioquinol
-OXYQUINOLINE HEMISULFATE,O=S(=O)(O)O.Oc1cccc2cccnc12,0.0985545,Active,19214834,6451191.0,8-hydroxyquinolinium hydrogen sulfate
-PRALIDOXIME CHLORIDE,C[n+]1ccccc1C=NO.[Cl-],1.0649,Inactive,19244277,5797.0,1-methylpyridinium-2-aldoxime chloride
-SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.825695,Inactive,19523323,5325.0,sulfamerazine
-THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],0.85312,Inactive,19526066,12832575.0,trapanal
-ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O,1.0363,Inactive,19577418,23702.0,isoetharine mesylate
-PROTIONAMIDE,CCCc1cc(C(N)=S)ccn1,1.08535,Inactive,19778086,666418.0,prothionamide
-MENTHONE,CC1CCC(C(C)C)C(=O)C1,0.929845,Inactive,19883406,6986.0,p-menthan-3-one
-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,19906489,23680529.0,6 alpha-methylprednisolone sodium hemisuccinate;6(c) paragraph sign-methylprednisolone 21-hemisuccinate sodium salt
-"2',4'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1,0.8023,Inactive,19970211,166795.0,"2a(2),4a(2)-dihydroxy-4-methoxychalcone"
-MEPRYLCAINE HYDROCHLORIDE,CCCNC(C)(C)COC(=O)c1ccccc1.Cl,1.02667,Inactive,20000404,101925.0,"1-propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)"
-MELIBIOSE,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,0.9293,Inactive,20006014,872.0,"6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
-AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive,20159337,12629.0,agaricic acid
-ISOFLUPREDONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.16115,Inactive,20639394,499988.0,9alpha-fluoroprednisolone acetate
-BECLAMIDE,O=C(CCCl)NCc1ccccc1,1.0977,Inactive,20808251,10391.0,beclamide
-BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.60346,Inactive,20961843,2346.0,benzyl isothiocyanate
-FENDILINE HYDROCHLORIDE,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,1.1081,Inactive,21041718,26154.0,"(3,3-diphenylpropyl)(1-phenylethyl)ammonium chloride"
-CLEMASTINE FUMARATE,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O,1.00506,Inactive,21135240,53394933.0,(e)-but-2-enedioic acid;(2r)-2-[2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
-TADALAFIL,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,1.12775,Inactive,21592348,4687521.0,"2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
-EDOXUDINE,CCc1cn(C2OCC(O)C2CO)c(=O)nc1O,1.01627,Inactive,21630791,3201.0,"5-ethyl-1-[4-hydroxy-3-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione"
-OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,1.000685,Inactive,21641591,66061.0,oxyphencyclimine hydrochloride
-FENACLON,O=C(CCCl)NCCc1ccccc1,1.0702,Inactive,21667250,9376.0,fenaclon
-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,sodium morrhuate
-DIBUTYL PHTHALATE,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.1148,Inactive,21789988,3026.0,dibutyl phthalate
-NITENPYRAM,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,0.953595,Inactive,21825765,86457.0,1-[n-(6-chloro-3-pyridylmethyl)-n-ethylamino]-1-methylamino-2-nitroethylene
-LAGOCHILIN,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,0.98064,Inactive,21840960,3482911.0,lagochilline
-"3,7-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,1.0821,Inactive,21870030,5393152.0,"3,7-dihydroxyflavone"
-EPIANDROSTANEDIOL,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,0.97957,Inactive,21915703,11301.0,"3alpha,17beta-dihydroxy-5alpha-androstane"
-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,"1-propan-2-yloxycarbonyloxyethyl (6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
-ESCITALOPRAM OXALATE,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,1.0829,Inactive,21938323,21871605.0,citalopram oxalate
-AFALANINE,CC(=O)NC(Cc1ccccc1)C(=O)O,0.85876,Inactive,21987690,2000.0,afalanine
-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,"2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid"
-GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,1.17945,Inactive,22106643,3463.0,gemfibrozil
-AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive,22185018,3952079.0,"2,4-dihydroxyheptadec-16-ynyl acetate"
-NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl,1.07345,Inactive,22557414,13468.0,"methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium;chloride"
-GLYCERIN,OCC(O)CO,1.012,Inactive,22776105,753.0,glycerin
-PROLINE (L),O=C(O)C1CCCN1,0.975885,Inactive,22847600,614.0,proline dl-form
-FLUOCINOLONE ACETONIDE,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.18715,Inactive,23078957,3381.0,"(6alpha,11beta,16alpha)-6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione"
-PEMPIDINE TARTRATE,CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive,23079123,6419918.0,pharmakon1600-01503383
-IOPANIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.83173,Inactive,23173986,3735.0,iopanoic acid
-ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)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,0.708945,Inactive,23508780,3256.0,"butanedioic acid o4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester o1-ethyl ester"
-NEROL,CC(C)=CCCC(C)=CCO,0.884965,Inactive,23530061,4458.0,"3,7-dimethyl-2,6-octadienol"
-BENFLUOREX HYDROCHLORIDE,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,0.81548,Inactive,23573091,198015.0,benfluorex hydrochloride
-TEMEFOS,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0.9861,Inactive,23866632,5392.0,temephos
-DIMESNA,O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+],1.0672,Inactive,23997451,65625.0,dimesna
-PICROPODOPHYLLIN,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,0.871335,Inactive,24046777,4865.0,"(5r,5as,8ar,9r)-5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one"
-OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,1.07585,Inactive,24085511,20592.0,1-(4-hydroxyphenyl)-2-aminoethanol hydrochloride
-"7,2'-DIMETHOXYFLAVONE",COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1,1.0423,Inactive,24159397,688671.0,"7,2'-dimethoxyflavone"
-4-METHYLESCULETIN,Cc1cc(=O)oc2cc(O)c(O)cc12,1.03981,Inactive,24179546,5319502.0,"6,7-dihydroxy-4-methylcoumarin"
-CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.1259,Inactive,24471819,6726.0,cyclizine
-METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl,1.033415,Inactive,24715199,14219.0,metformin hydrochloride
-ESTRIOL TRIPROPIONATE,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,0.779385,Inactive,24783948,3272.0,"[13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate"
-DORZOLAMIDE,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl,1.10985,Inactive,24834566,9863722.0,rac-cis dorzolamide hydrochloride
-PICOLAMINE,NCc1cccnc1,0.975775,Inactive,24843303,31018.0,picolamine
-AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,1.1142,Inactive,24845819,2145.0,aminoglutethimide
-"2',4-DIHYDROXYCHALCONE",O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive,24937372,25861.0,2'-4-dihydroxychalcone
-TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.81989,Inactive,25010663,50248.0,triclabendazole
-AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2,1.03405,Inactive,25042876,2265.0,azathioprine
-IODIPAMIDE,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1.0603,Inactive,25268323,3739.0,iodipamide
-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,bicalutamide
-DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.10815,Inactive,25498093,3083803.0,dehydrodeguelin
-SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive,25761523,3693427.0,sulfaquinoxaline sodium
-CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive,25890910,31072.0,carbimazole
-ALLANTOIN,NC(=O)NC1NC(=O)NC1=O,0.98636,Inactive,25984782,204.0,allantoin
-HOMATROPINE METHYLBROMIDE,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0.924155,Inactive,26093532,6646.0,methylhomatropine bromide
-MITOMYCIN,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0.0503405,Active,26242502,351727.0,"azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate"
-APREPITANT,CC(OC1OCCN(C(C)c2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0707,Inactive,26686543,168313604.0,"3-[1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one"
-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,26836191,313261.0,"[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate"
-PIPENZOLATE BROMIDE,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.0441,Inactive,26852722,657306.0,pipenzolate bromide
-DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.955055,Inactive,26885593,3058754.0,deracoxib
-KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.954095,Inactive,27202176,3823.0,"1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
-DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],1.1269,Inactive,27268958,5018304.0,diclofenac sodium
-NIMUSTINE HYDROCHLORIDE,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.0917,Inactive,27394533,91657.0,nimustine hydrochloride
-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,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate"
-NANOFIN,CC1CCCC(C)N1,1.10925,Inactive,27558503,68843.0,nanofin
-TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,1.0424,Inactive,27774224,5585.0,trioxsalen
-NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.96378,Inactive,27804427,4513.0,nizatidine
-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,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid"
-NITRENDIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.765325,Inactive,27950404,4507.0,nitrendipine
-DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,1.088,Inactive,28091840,10439877.0,rendix
-LAPACHENOL,COc1cc2c(c3ccccc13)OC(C)(C)C=C2,0.89034,Inactive,28243836,174859.0,lapachenole
-THEANINE POTASSIUM,CCNC(=O)CCC(N)C(=O)[O-].[K+],0.93415,Inactive,28391105,,
-CARBAZOCHROME,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,0.97835,Inactive,28514357,,
-MEDROXYPROGESTERONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0.878445,Inactive,28780488,4042.0,aragest
-ETHYNODIOL DIACETATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,0.96166,Inactive,28812618,3304.0,ovulen 50
-HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,1.18235,Inactive,28833747,12947.0,hydroxychloroquine sulfate
-PYRIDOXINE HYDROCHLORIDE,Cc1ncc(CO)c(CO)c1O.Cl,1.0547,Inactive,28835356,6019.0,pyridoxine hydrochloride
-ENALAPRIL MALEATE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O.O=C(O)C=CC(=O)O,1.07155,Inactive,28935031,53395224.0,mk-421 (maleate)
-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,cefpiramide acid; cefpiramide
-APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0628,Inactive,29084026,5280443.0,apigenin
-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,hexopyranosyl-(1->3)hex-2-ulofuranosyl hexopyranoside
-GUAIFENESIN,COc1ccccc1OCC(O)CO,1.1121,Inactive,29784583,3516.0,guaifenesin
-ORBIFLOXACIN,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.04856,Active,29898355,3447239.0,"1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid"
-CEFOTAXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],0.0428185,Active,30143097,44134618.0,"sodium (6r,7r)-3-[(acetyloxy)methyl]-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
-CINROMIDE,CCNC(=O)C=Cc1cccc(Br)c1,0.879715,Inactive,30259637,42754.0,3-(3-bromophenyl)-n-ethylprop-2-enamide
-GENISTEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0291,Inactive,30357310,5280961.0,genistein
-IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2.Cl,0.98993,Inactive,30358941,22034064.0,"3-[3-[[[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one hydrochloride"
-GRISEOFULVIC ACID,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,0.92479,Inactive,30389512,5126442.0,"(1's,6's)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methylspiro(benzofuran-2(3h),1'-(2)cyclohexene)-3,4'-dione"
-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,"[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate"
-SODIUM OXYBATE,O=C([O-])CCCO.[Na+],1.1131,Inactive,30618975,23663870.0,sodium oxybate
-SELEGILINE HYDROCHLORIDE,C#CCN(C)C(C)Cc1ccccc1.Cl,1.01312,Inactive,30633525,92913.0,deprenyl hydrochloride
-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,30776478,2283.0,"4-[[2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1h-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid"
-FRIEDELIN,CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,0.97816,Inactive,30826489,244297.0,friedelan-3-one
-CHOLEST-5-EN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,1.0801,Inactive,30904446,11754.0,delta(sup5)-cholestenone
-BRUCINE,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,1.05275,Inactive,30943184,220520.0,dimethoxy strychnine
-AMOROLFINE HYDROCHLORIDE,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1.Cl,1.1278,Inactive,31020864,21989528.0,amorolfinehydrochloride
-SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.358025,Inactive,31098624,5316.0,"3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide"
-GARDENIN B,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,0.943275,Inactive,31241979,96539.0,gardenin b
-DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive,31384946,3037.0,dichlorophene
-FLUVOXAMINE MALEATE,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1.O=C(O)C=CC(=O)O,0.94925,Inactive,31397005,43725.0,(e)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one o-(2-aminoethyl) oxime maleate
-SOLASODINE,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.957265,Inactive,31549766,5250.0,solancarpidine
-HOMATROPINE HYDROBROMIDE,Br.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,1.10875,Inactive,31633465,5821.0,dl-homatropine hydrobromide
-LAPACHOL,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,0.79581,Inactive,31903153,,
-EDOXABAN TOSYLATE HYDRATE,CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1.O,1.012635,Inactive,31943209,87252201.0,"n'-(5-chloropyridin-2-yl)-n-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4h-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate"
-TOLONIUM CHLORIDE,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.10495,Inactive,31985703,,
-RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,1.0922,Inactive,32092037,47909.0,label
-DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,0.049107,Active,32261682,10660.0,dimenhydrinate
-GUANIDINE HYDROCHLORIDE,Cl.Cl.N=C(N)N,0.937835,Inactive,32291493,18669711.0,guanidine dihydrochloride
-ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.049038,Active,32352002,3229.0,enoxacin
-DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO,0.978685,Inactive,32357018,12620.0,docosanol
-DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.0196,Inactive,32482201,644021.0,tendor
-GLYCOCHOLIC ACID,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0.915715,Inactive,32565959,755.0,"glycine, n-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-"
-DROFENINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,0.88325,Inactive,32570092,92806.0,drofenine hydrochloride
-ETHOPABATE,CCOc1cc(NC(C)=O)ccc1C(=O)OC,1.13745,Inactive,32775376,6034.0,ethopabate
-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,32780990,45114149.0,"n-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12,15-di(butan-2-yl)-3-(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;sulfuric acid"
-ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,0.591485,Inactive,32859566,24144.0,acrisorcin
-BENZYL NICOTINATE,O=C(OCc1ccccc1)c1cccnc1,0.81374,Inactive,32873346,7191.0,benzyl nicotinate
-DULOXETINE HYDROCHLORIDE,CNCCC(Oc1cccc2ccccc12)c1cccs1.Cl,0.907025,Inactive,32940980,11966283.0,methyl-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)azanium;chloride
-GOSSYPETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,1.10915,Inactive,33005163,5280647.0,gossypetin
-ETHYLENEDIAMINE TETRACETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.94918,Inactive,33330871,6049.0,edetic acid
-TETROQUINONE,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.95137,Inactive,33778997,5424.0,tetroquinone
-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,"5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one"
-DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.10975,Inactive,33905076,21883196.0,darifenacinhydrobromid
-ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,1.03813,Inactive,33944437,2200.0,antazoline
-ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive,34210217,28061.0,ornidazole
-MOROXYDINE HYDROCHLORIDE,Cl.N=C(N)NC(=N)N1CCOCC1,0.96344,Inactive,34214709,76621.0,moroxydine hydrochloride
-2-ACETYLPYRROLE,CC(=O)c1ccc[nH]1,1.12705,Inactive,34558021,14079.0,2-acetylpyrrole
-BRIVUDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,0.91915,Inactive,34706605,3183.0,"5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione"
-KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.02912,Inactive,34735380,5280863.0,kaempferol
-PRENYLETIN,CC(C)=CCOc1cc2oc(=O)ccc2cc1O,1.05385,Inactive,34754646,3873459.0,prenyletin
-PHENOLSULFONPHTHALEIN,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.92816,Inactive,35111676,4766.0,phenolsulfonphthalein
-CISPLATIN,Cl[Pt]Cl.N.N,0.99967,Inactive,35185338,84691.0,cis-diaminodichloroplatinum
-3-AMINOPROPIONITRILE FUMARATE,N#CCCN.O=C(O)C=CC(=O)O,0.891325,Inactive,35200973,9610.0,cid 9610
-EDETATE DISODIUM,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].[Na+],1.001195,Inactive,35345593,9902403.0,disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
-ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl,0.89544,Inactive,35506847,5807.0,isoproterenol hydrochloride
-PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.32751,Inactive,35887016,3053.0,pentetic acid
-CARZENIDE,NS(=O)(=O)c1ccc(C(=O)O)cc1,0.923955,Inactive,35888936,8739.0,carzenide
-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,vitamin e acetate
-TESTOSTERONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,1.01455,Inactive,35998097,5408.0,17-hydroxyandrost-4-en-3-one
-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,manidipine
-SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.5337,Inactive,36222229,6872.0,salicylanilide
-MUNDOSERONE,COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O,0.989985,Inactive,36251290,315227.0,munduserone
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive,36336219,5024746.0,carnosicacid
-AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],1.16725,Inactive,36428158,23699544.0,azilsartan kamedoxomil
-BETAMETHASONE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0.932595,Inactive,36828027,3003.0,celestone
-"7-OXOCALLITRISIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.12045,Inactive,36843435,620189.0,"7-oxodehydroabietic acid, methyl ester"
-ACETARSOL,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,1.002745,Inactive,36938270,1985.0,acetarsol
-VANCOMYCIN HYDROCHLORIDE,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl,1.00463,Inactive,36955820,21864369.0,"48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;hydrochloride"
-"7,8-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,0.954315,Inactive,37041870,1880.0,"7,8-dihydroxyflavone"
-NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1,1.18105,Inactive,37043151,4409.0,nabumetone
-BEPHENIUM HYDROXYNAPTHOATE,C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O,0.92967,Inactive,37137434,54678490.0,bephenium hydroxynaphthoate
-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,b-carotene
-METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1,1.06465,Inactive,37511532,4174.0,metyrapone
-NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0456015,Active,37644530,4539.0,norfloxacin
-RAMELTEON,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,1.0867,Inactive,37657712,9881626.0,"n-(2-(1,6,7,8-tetrahydro-2h-indeno(5,4-b)furan-8-yl)ethyl)propanamide"
-CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1,0.699225,Inactive,37688398,2733.0,chlorzoxazone
-2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676,5024745.0,2-hydroxy-5 (6)epoxy-tetrahydrocaryophyllene
-GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],1.03022,Inactive,37748663,11057.0,gentian violet
-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,,
-4-METHOXYCHALCONE,COc1ccc(C=CC(=O)c2ccccc2)cc1,0.983545,Inactive,37995730,94197.0,phenyl p-methoxystyryl ketone
-FLUNISOLIDE,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.0663,Inactive,38139818,3379.0,"pregna-1,4-diene-3,20-dione, 6-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6alpha,11beta,16alpha)-"
-FAMPRIDINE,Nc1ccncc1,1.13275,Inactive,38249140,1727.0,dalfampridine
-beta-AMYRIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C,1.1584,Inactive,38285469,345510.0,"(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate"
-ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive,38311850,11368.0,isoxsuprine hydrochloride
-ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],0.98546,Inactive,38354460,75094276.0,cid 75094276
-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,"2,3,6,23-tetrahydroxyurs-12-en-28-oic acid"
-TRIACETYLRESVERATROL,CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,0.83225,Inactive,38428954,3935161.0,resveratrol triacetate
-OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.929205,Inactive,38598995,135398745.0,olanzapine
-CAFFEINE HYDROBROMIDE,Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.0344,Inactive,38616751,21966.0,caffeine bromide
-VULPINIC ACID,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.95063,Inactive,38774565,54684634.0,methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
-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,"2,5-diaminopentanoic acid;2-oxopentanedioic acid"
-L-PHENYLEPHRINE HYDROCHLORIDE,CNCC(O)c1cccc(O)c1.Cl,1.038265,Inactive,38913046,6102.0,"phenylephrine hydrochloride, (+/-)-"
-MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.954475,Inactive,38956672,4038.0,meclomen
-DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089,10649.0,dequalinium chloride
-DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.0381,Inactive,38993215,214348.0,deferasirox
-PATULIN,O=C1C=C2C(=CCOC2O)O1,0.043393,Active,39011149,4696.0,patulin
-BUTYL PARABEN,CCCCOC(=O)c1ccc(O)cc1,1.0478,Inactive,39098436,7184.0,butylparaben
-CHLOROBUTANOL,CC(C)(O)C(Cl)(Cl)Cl,1.04042,Inactive,39109651,5977.0,chlorobutanol
-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,39157383,44135848.0,cid 44135848
-VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive,39202664,5650.0,n-pentanoyl-n-{[2'-(1h-tetrazol-5-yl)biphenyl-4-yl]methyl}-l-valine
-OXETHAZAINE,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive,39253644,4621.0,oxethazaine
-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,pyrethrine 1
-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,"4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (s)-"
-ARACHIDONIC ACID,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,0.965685,Inactive,39622244,231.0,"5,8,11,14-eicosatetraenoic acid, (5z,8z,11z,14z)-"
-GLAUCONIC ACID ACETATE,CCC1C=C2C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)C(OC(C)=O)C1CC,1.0621,Inactive,39669065,,
-DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,1.12305,Inactive,39862400,8980.0,diphenhydramine hydrochloride
-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,"8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
-OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.09965,Inactive,39930625,3664549.0,"sodium;(2s,5r,6r)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
-FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,1.1996,Inactive,40129621,63002.0,fexofenadine hydrochloride
-ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1,1.11455,Inactive,40270045,1983.0,acetaminophen
-RACECADOTRIL,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,0.991285,Inactive,40371401,107751.0,racecadotril
-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,"sodium (2r,5s,6s)-6-[[(2r)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
-ASPARAGINE (L) HYDRATE,NC(=O)CC(N)C(=O)O.O,0.956405,Inactive,40474416,522362.0,dl-asparagine monohydrate
-CAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.976205,Inactive,40554204,2538.0,(+/-)campathecin
-EFLOXATE,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,1.0195,Inactive,40574559,8395.0,efloxate
-PERILLYL ALCOHOL,C=C(C)C1CC=C(CO)CC1,1.05125,Inactive,40759886,10819.0,perillyl alcohol
-MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,1.10875,Inactive,40819395,27421.0,"3-ethyl-2-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one;chloride"
-DIHYDROFISSINOLIDE,COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,0.979375,Inactive,41077681,5008752.0,"methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]acetate"
-ACARBOSE,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1.0139,Inactive,41123536,4432690.0,"5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-(hydroxymethyl)oxane-2,3,4-triol"
-TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive,41280027,65335.0,ticlopidine hydrochloride
-WILFORLIDE A,CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,1.02665,Inactive,41302508,5257561.0,desoxoglabrolide
-METHIONINE (L),CSCCC(N)C(=O)O,1.11375,Inactive,41318731,876.0,racemethionine
-TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.963005,Inactive,41419769,5505.0,tolbutamide
-PYRITHYLDIONE,CCC1(CC)C(=O)C=CNC1=O,1.1053,Inactive,41502940,4994.0,pyrithyldione
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,0.83381,Inactive,41580020,72853.0,13-(cyclopent-2-enyl)tridecanoic acid
-BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)C=CC(=O)O,1.04165,Inactive,41714074,53394791.0,bisoprolol; butenedioic acid
-BICUCULLINE (+),CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145,2376.0,"6-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e][1,3]benzodioxol-8(6h)-one"
-CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive,41869868,15910.0,chlorothalonil
-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,42223229,5199.0,sennoside
-DOCONEXENT,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,1.05425,Inactive,42229492,3144.0,"4,7,10,13,16,19-docosahexaenoic acid, (4z,7z,10z,13z,16z,19z)-"
-TENIPOSIDE,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.15605,Inactive,42239452,5396.0,"epipodophyllotoxin, 4'-demethyl-, 9-(4,6-o-2-thenylidene-beta-d-glucopyranoside)"
-PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,0.83703,Inactive,42247465,6014.0,promethazine hydrochloride
-METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-],0.979515,Inactive,42357486,6114.0,methacholine chloride
-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,"2-cyclohexyl-21',24'-dihydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one"
-SPARFLOXACIN,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.049478,Active,42468464,5257.0,"5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid"
-THEAFLAVIN,O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12,1.03477,Inactive,42522838,4263901.0,theaflavine;(-)-theaflavin
-FLUROTHYL,FC(F)(F)COCC(F)(F)F,1.18135,Inactive,42627749,9528.0,flurothyl
-BAICALIN,O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,1.05125,Inactive,42699796,3807559.0,"6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
-PERINDOPRIL ERBUMINE,CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,0.948285,Inactive,42745611,14046113.0,"1-[2-[(1-ethoxy-1-oxidanylidene-pentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid; 2-methylpropan-2-amine"
-CARBETAPENTANE CITRATE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0842,Inactive,42969984,90010.0,carbetapentane citrate
-DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.1058,Inactive,42997183,358832.0,5-o-desmethylnobiletin
-ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,0.917155,Inactive,43120955,80201.0,"benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, ethyl ester"
-PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.76077,Inactive,43375785,10205.0,plumbagin
-"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.186,Inactive,43407199,102861.0,methyl dihydrojasmonate
-SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive,43448275,23665772.0,sotradecol
-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,nystatin powder
-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,"ethylmethyl-carbamic acid 3-[(1s)-1-(dimethylamino)ethyl]phenyl ester, bitartrate"
-AMINOTHIAZOLE,Nc1nccs1,1.1178,Inactive,43711494,2155.0,aminothiazole
-MERCAPTOPURINE,S=c1[nH]cnc2nc[nH]c12,0.82224,Inactive,43738261,667490.0,mercaptopurine
-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,"[13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate"
-MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1.092,Inactive,43882464,4197.0,milrinone
-MEPIROXOL,[O-][n+]1cccc(CO)c1,1.010235,Inactive,43939942,71668.0,mepiroxol
-MEDRYSONE,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0.934815,Inactive,44074503,4043.0,"11-hydroxy-6-methylpregn-4-ene-3,20-dione"
-EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1,0.92879,Inactive,44091864,4021.0,edaravone
-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,"3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one;octahydrate"
-DIENESTROL,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,0.95287,Inactive,44220836,3049.0,"4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol"
-OXFENDAZOLE,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive,44260845,40854.0,oxfendazole
-CARNITINE (dl) HYDROCHLORIDE,C[N+](C)(C)CC(O)CC(=O)O.[Cl-],1.1269,Inactive,44267275,5970.0,carnitine chloride
-DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,1.057,Inactive,44284876,94870.0,diffractaic acid
-MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,1.11925,Inactive,44649404,4272.0,(z)-mycophenolic acid
-XANTHONE,O=c1c2ccccc2oc2ccccc12,1.03138,Inactive,44741891,7020.0,xanthone
-SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OCC(=Cc1ccc(OC)c(O)c1)C2=O,1.04915,Inactive,44789793,3884104.0,3-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methoxychromen-4-one
-SPIRONOLACTONE,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,1.1142,Inactive,44849141,5267.0,duraspiron
-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,nicardipine hydrochloride
-MEXENEONE,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1.012485,Inactive,44941632,71645.0,mexenone
-DERRUSNIN,COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,0.941255,Inactive,45086186,1715307.0,derrusnin
-DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.858705,Inactive,45089598,2987.0,"cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-"
-ESEROLINE FUMARATE,CN1CCC2(C)c3cc(O)ccc3N(C)C12.O=C(O)C=CC(=O)O,0.96083,Inactive,45127506,44134703.0,(-)-eserolinefumaratesalt
-CETYLPYRIDINIUM CHLORIDE,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],0.071299,Active,45211830,31239.0,cetylpyridinium chloride
-ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.91772,Inactive,45265514,135413494.0,anagrelide hydrochloride
-PENICILLIN V POTASSIUM,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.59763,Inactive,45326390,4769.0,phenoxymethylpenicillinic acid potassium salt
-TOPIRAMATE,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.850465,Inactive,45588709,5514.0,topiramate-13c6
-METHAPYRILENE HYDROCHLORIDE,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,0.97598,Inactive,45771245,8667.0,methapyrilene hydrochloride
-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,cid 23710502
-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,46046048,18529465.0,strycin
-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,olmesartan medoxomil
-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,46236005,9409.0,evans blue
-CHLORAMINE-T,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],1.0495,Inactive,46242811,3641960.0,chloramine-t anhydrous
-BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,1.094,Inactive,46285569,7699.0,benzonatate
-CYCLOSPORINE,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,1.0539,Inactive,46323286,2909.0,restasis
-SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive,46620010,5333.0,sulfanilamide
-BATYL ALCOHOL,CCCCCCCCCCCCCCCCCCOCC(O)CO,1.01489,Inactive,46818073,3681.0,batilol
-EMTRICITABINE,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.06365,Inactive,47057150,9837769.0,racivir
-"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06935,Inactive,47204347,136419.0,"4',7-dimethoxyisoflavone"
-DIMETHYLSULFONE,CS(C)(=O)=O,1.04825,Inactive,47247926,6213.0,dimethyl sulfone
-QUINOXYFEN,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,1.14755,Inactive,47282821,3391107.0,quinoxyfen
-NAFTIFINE HYDROCHLORIDE,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12.Cl,0.89979,Inactive,47331323,47640.0,n-methyl-n-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;hydrochloride
-LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.89003,Inactive,47453898,3902.0,letrozole
-"SALINOMYCIN, SODIUM",CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+],0.729025,Inactive,47764434,23686751.0,"sodium;2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate"
-RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.09525,Inactive,47787980,5073.0,risperidone
-4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.12465,Inactive,47807370,54675757.0,4-hydroxy-6-methyl-2-pyrone
-ARISTOLOCHIC ACID,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,1.0183,Inactive,47939843,2236.0,aristolochic acid
-ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,1.05103,Inactive,48209978,66697752.0,(s)-alogliptin benzoate salt
-"STIGMASTA-4,22-DIEN-3-ONE",CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C,0.87856,Inactive,48281131,255607.0,"17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
-ETEBENECID,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.04565,Inactive,48293108,14604.0,etebenecid
-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,leoidin
-FLUMEQUINE,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0455115,Active,48411103,3374.0,flumequine
-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,sitagliptin phosphate hydrate;mk0431; mk 0431; mk-0431
-NITROMIDE,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.92555,Inactive,48452209,4511.0,nitromide
-"6,4'-DIHYDROXYFLAVONE",O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,1.005725,Inactive,48658397,182362.0,"4',6-dihydroxyflavone"
-ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.73928,Inactive,48778541,159968.0,isoconazole nitrate
-DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,1.0943,Inactive,48784870,65324.0,dobutamine hydrochloride
-LACTOSE MONOHYDRATE,O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.014535,Inactive,48980730,522113.0,d-lactose monohydrate
-LINCOMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.87263,Inactive,49099702,21872023.0,7-epi lincomycin hydrochloride salt
-ARSENIC TRIOXIDE DIETHANOLAMINE SALT,NCCO.NCCO.O[AsH]O[AsH]O,1.0386,Inactive,49266146,168313195.0,2-aminoethanol;hydroxyarsanyloxyarsinous acid
-LOBELINE HYDROCHLORIDE,CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1.Cl,1.05425,Inactive,49268479,46202.0,2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone hydrochloride
-TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.119,Inactive,49388145,164676.0,tanshinone iia
-FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive,49469043,3342.0,fenoprofen
-5alpha-CHOLESTANOL,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,1.0631,Inactive,49483794,3240.0,"5,6-dihydrocholesterol"
-PHENOLPHTHALEIN,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.896785,Inactive,50084175,4764.0,phenolphthalein
-DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.08505,Inactive,50315105,2140.0,diatrizoic acid
-TEPRENONE,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,0.93704,Inactive,50339609,5399.0,"(5z,9z,13e)-geranylgeranylacetone"
-DEXIBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.93336,Inactive,50359846,3672.0,ibuprofen
-NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],0.88869,Inactive,50424568,5824.0,neostigmine methylsulfate
-3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,0.96447,Inactive,50617881,3383047.0,"[1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate"
-HEPTAMINOL HYDROCHLORIDE,CC(N)CCCC(C)(C)O.Cl,1.04025,Inactive,50692549,10969.0,heptaminol hydrochloride
-NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,1.081,Inactive,50751348,151075.0,nepafenac
-"7,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,1.0826,Inactive,50859752,5391149.0,"7,2'-dihydroxyflavone"
-TIAPRIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,1.1183,Inactive,51088015,39855.0,n-(2-(diethylamino)ethyl)-2-methoxy-5-(methylsulphonyl)benzamide monohydrochloride
-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,dl-alpha-tocopherol
-LUPEOL ACETATE,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,0.828735,Inactive,51404832,323074.0,"lup-20(29)-en-3beta-ol, acetate"
-MEPHENESIN,Cc1ccccc1OCC(O)CO,1.03865,Inactive,51500824,4059.0,mephenesin
-ACETYL-L-LEUCINE,CC(=O)NC(CC(C)C)C(=O)O,0.91205,Inactive,51536456,1995.0,acetylleucine
-PURPURIN,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,1.0516,Inactive,51577743,6683.0,purpurin
-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,"5-amino-2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid"
-AJMALINE,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,1.07365,Inactive,51836563,2073.0,aritmina
-FUCOSTANOL,CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C,0.903915,Inactive,51846784,6743.0,fucostanol
-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,51889968,540945.0,khivorine
-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,51908620,4555259.0,aescin
-THIAMPHENICOL,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.37493,Inactive,52096759,5433.0,racefenicol
-CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O,1.019605,Inactive,52102449,311.0,citric acid
-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,isoginkgetin
-PIRENPERONE,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.87426,Inactive,52695011,4847.0,pirenperone
-METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl,0.0546065,Active,52778656,,
-PTAEROXYLIN,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,0.97833,Inactive,52783068,3646533.0,ptaeroxylin
-PAMABROM,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,1.015415,Inactive,52873876,11808.0,bromotheophylline
-METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive,52933413,4086.0,orciprenaline
-PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,0.966075,Inactive,53029295,443885.0,"n,n-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine maleate"
-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,"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one"
-PIMETHIXENE MALEATE,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,0.96668,Inactive,53325143,25773.0,but-2-enedioic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine
-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,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
-DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,0.88096,Inactive,53585599,68304.0,dyclonine hydrochloride
-DIMETRIDAZOLE,Cc1ncc([N+](=O)[O-])n1C,1.09365,Inactive,53849262,3090.0,dimetridazole
-GRAMICIDIN (gramicidin A shown),CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,0.895725,Inactive,54429586,16170150.0,gramicidina
-GINKGOLIDE A,CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O,1.09465,Inactive,54468974,115221.0,"9h-1,7a-(epoxymethano)-1h,6ah-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4h)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-"
-ZALTOPROFEN,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1.1049,Inactive,54618278,5720.0,zaltoprofen
-SELENOMETHIONINE,C[Se]CCC(N)C(=O)O,1.0549,Inactive,54643339,15103.0,selenomethionine
-DIMETHYLCAFFEIC ACID,COc1ccc(C=CC(=O)O)cc1OC,0.96805,Inactive,54677079,16848.0,caffeic acid dimethyl ether
-INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.00008,Inactive,54974577,3702.0,indapamide
-HARMALOL HYDROCHLORIDE DIHYDRATE,CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,1.00009,Inactive,55080907,135403649.0,harmalol hydrochloride dihydrate
-URAPIDIL HYDROCHLORIDE,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,0.93208,Inactive,55141838,167980.0,urapidil hydrochloride
-KYNURENINE,Nc1ccccc1C(=O)CC(N)C(=O)O,0.877725,Inactive,55173679,846.0,kynurenine
-RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0495885,Active,55244835,9298.0,ronnel
-FENCLONINE (+/-),Cl.NC(Cc1ccc(Cl)cc1)C(=O)O,0.98587,Inactive,55287451,39972.0,dl-p-chlorophenylalanine hydrochloride
-SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.985135,Inactive,55375726,65495.0,sulconazole nitrate
-PYRITHIONE ZINC,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.0505685,Active,55714748,26041.0,pyrithione zinc
-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,trihydroxyethylrutin
-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,"[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 3-methylbutanoate"
-"2',4'-DIHYDROXYCHALCONE",O=C(C=Cc1ccccc1)c1ccc(O)cc1O,0.916725,Inactive,56310019,344530.0,"1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one"
-KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.92755,Inactive,56362568,3822.0,ketanserin
-BUFLOMEDIL HYDROCHLORIDE,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl,1.043,Inactive,56382827,37170.0,"4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one;chloride"
-AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive,56455037,830.0,d-azaserine
-ISOSAFROLE,CC=Cc1ccc2c(c1)OCO2,0.882925,Inactive,56510495,8439.0,"5-propenyl-benzo-1,3-dioxole"
-AMODIAQUINE DIHYDROCHLORIDE,CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl,0.88417,Inactive,56689407,5702008.0,isoquine dihydrochloride
-beta-AMYRIN BENZOATE,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,0.896395,Inactive,56750920,13019952.0,"(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) benzoate"
-DIPHENYLUREA,O=C(Nc1ccccc1)Nc1ccccc1,0.90431,Inactive,56806418,7595.0,carbanilide
-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,norstictic acid
-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,57139006,4544837.0,"[5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate"
-PHENYLMERCURIC ACETATE,CC(=O)O[Hg]c1ccccc1,0.0564305,Active,57193273,9905811.0,acetoxy phenylmercury
-"trans,trans-FARNESOL",CC(C)=CCCC(C)=CCCC(C)=CCO,0.916495,Inactive,57586398,3327.0,farnesol
-AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,1.024895,Inactive,57652144,16230.0,"pyrazinecarboxamide, 3,5-diamino-n-(aminoiminomethyl)-6-chloro-, monohydrochloride"
-AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive,57741989,2148.0,p-aminohippuric acid
-ROTENONE,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,1.01535,Inactive,57801923,5102.0,5'beta-rotenone
-ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,1.08765,Inactive,57935960,500080.0,"3,12-epoxy-12h-pyrano[4,3-j]-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-"
-ARTESUNATE,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,0.895105,Inactive,58050167,105031.0,"4-oxo-4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]butanoic acid"
-FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.935495,Inactive,58248513,3366.0,flucytosine
-"2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE",O=C(C=Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,0.945235,Inactive,58288342,5239685.0,"1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylprop-2-en-1-one"
-LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.700995,Inactive,58373987,3929.0,n-[[(5s)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide
-AMPYZINE SULFATE,CN(C)c1cnccn1.O=S(=O)(O)O,1.02876,Inactive,58444885,23482.0,ampyzine sulfate
-4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0902,Inactive,58548800,99926.0,4-methoxydalbergione
-CHINIOFON,O=S(=O)([O-])c1cc(I)c(O)c2ncccc12.[Na+],0.579685,Inactive,58673161,23697127.0,sodium 8-hydroxy-7-iodoquinoline-5-sulphonate
-PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive,58679613,5794.0,piperonyl butoxide
-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,58751177,60974.0,clomifene citrate
-QUASSIN,COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C,1.0583,Inactive,58809494,4998.0,nigakilactone d
-NETILMICIN SULFATE,CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.O=S(=O)(O)O.O=S(=O)(O)O,1.10645,Inactive,58859057,,
-TROPISETRON HYDROCHLORIDE,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,1.1271,Inactive,59119296,9818540.0,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylic acid ester monohydrochloride
-PREGNENOLONE SUCCINATE,CC(=O)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C,1.1409,Inactive,59336974,20728.0,"4-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl)oxy]-4-oxobutanoic acid"
-SUCCINYLSULFATHIAZOLE,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.104,Inactive,59356694,5315.0,succinylsulfathiazole
-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,chloroquine phosphate
-MECHLORETHAMINE,CN(CCCl)CCCl,0.91288,Inactive,59571496,4033.0,mechlorethamine
-DURMILLONE,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)C=C2,0.849005,Inactive,59719187,12309400.0,durmillone
-CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active,59856225,2764.0,ciprofloxacin
-OMEGA-3-ACID ESTERS (EPA shown),CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,0.902335,Inactive,59895375,3298.0,"ethyl icosa-5,8,11,14,17-pentaenoate"
-DILTIAZEM HYDROCHLORIDE,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1.Cl,1.1238,Inactive,60086843,214464.0,"5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride"
-CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive,60376332,2730.0,chlorpyrifos
-BUTAMBEN,CCCCOC(=O)c1ccc(N)cc1,1.00648,Inactive,60517684,2482.0,butamben
-NORGESTIMATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,0.91553,Inactive,60595347,89386.0,"(13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate"
-CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.46338,Inactive,60630685,2723.0,chloroxylenol
-NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1.00784,Inactive,60648961,4472.0,nialamide
-PISCIDIC ACID,O=C(O)C(O)C(O)(Cc1ccc(O)cc1)C(=O)O,1.0721,Inactive,60770692,120693.0,"2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid"
-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,"(1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate;hydrochloride"
-RACTOPAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,1.0725,Inactive,60807654,14010333.0,ractopamine hydrochloride
-LINACLOTIDE (1 mg/ml),CC1NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CSSCC(N)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)CSSCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC3=O)C(=O)N2,1.03007,Inactive,60824087,57458936.0,h-cys(1)-cys(2)-glu-tyr-cys(3)-cys(1)-asn-pro-ala-cys(2)-thr-gly-cys(3)-tyr-oh
-ADENINE,Nc1ncnc2[nH]cnc12,1.0449,Inactive,60826595,190.0,adenine
-CLOBETASOL PROPIONATE,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.0246,Inactive,60884809,2791.0,"[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate"
-DI-O-DEMETHYLCURCUMIN,O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1,0.9843,Inactive,60914255,,
-SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.1837,Inactive,60963567,2449.0,seratrodast
-NITROXOLINE,O=[N+]([O-])c1ccc(O)c2ncccc12,0.0541995,Active,61122767,19910.0,nitroxoline
-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,"5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid"
-SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1,1.11615,Inactive,61225553,5320.0,sulfacetamide
-DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0.93918,Inactive,61468552,54676038.0,dicumarol
-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,deferoxamine mesylate
-ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.1077,Inactive,61873189,5280442.0,acacetin
-ERGOCALCIFEROL,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive,62097008,3249.0,"3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1h-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol"
-CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1.0994,Inactive,62148780,400633.0,1-(5-deoxypentofuranosyl)-5-fluoro-4-{[(pentyloxy)carbonyl]amino}pyrimidin-2(1h)-one
-DOXIFLURIDINE,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,1.002395,Inactive,62344019,3159.0,"1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione"
-KANAMYCIN A SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.O=S(=O)(O)O,0.935235,Inactive,62388643,32943.0,"kanamycin sulfate mixture of components a,b and c"
-TETRANDRINE,COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,0.939705,Inactive,62446897,5422.0,isosinomenine a
-DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.06835,Inactive,62469544,44257265.0,dipteryxin
-FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive,62520897,62857.0,fluoxetine hydrochloride
-AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,0.97636,Inactive,62554421,11065.0,amitriptyline hydrochloride
-ERDOSTEINE,O=C(O)CSCC(=O)NC1CCSC1=O,1.1264,Inactive,62598162,65632.0,erdosteine
-TODRALAZINE HYDROCHLORIDE,CCOC(=O)NNc1nncc2ccccc12.Cl,1.04584,Inactive,62617564,19604.0,todralazine hydrochloride
-CIANIDANOL [+-catechin],Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0.987035,Inactive,62847251,1203.0,"2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol"
-BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.20171,Inactive,62875211,2406.0,bithionol
-PIPERIC ACID,O=C(O)C=CC=Cc1ccc2c(c1)OCO2,0.963055,Inactive,62912568,94305.0,"5-(1,3-benzodioxol-5-yl)-2,4-pentadienoic acid"
-MODALINE SULFATE,Cc1nccnc1N1CCCCC1.O=S(=O)(O)O,1.026915,Inactive,63117977,17859.0,modaline sulfate
-CORTEXOLONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,1.1381,Inactive,63142315,227112.0,"17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one"
-PICROTOXININ,C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0.95289,Inactive,63186816,4816.0,"1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione"
-TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O,0.91449,Inactive,63334115,5576.0,trimethadione
-SODIUM GLUCONATE,O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+],0.888765,Inactive,63359444,517056.0,"gluconic acid, sodium salt"
-AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,1.21835,Inactive,63581312,123608.0,aminolevulinic acid hydrochloride
-URACIL,O=c1cc[nH]c(=O)[nH]1,1.14785,Inactive,63611440,1174.0,uracil
-10-HYDROXYCAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,1.00212,Inactive,63717255,4330531.0,"4-ethyl-4,9-dihydroxy-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione"
-TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)C=CC(=O)O,1.005145,Inactive,63824604,114766.0,rhotrimine; sapilent; surmontil
-TULOBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1ccccc1Cl.Cl,1.0622,Inactive,63874293,41991.0,tert-butyl-[2-(2-chlorophenyl)-2-hydroxyethyl]azanium;chloride
-FLUFENAMIC ACID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.886755,Inactive,63874452,3371.0,flufenamic acid
-DIBUTYL SUBERATE,CCCCOC(=O)CCCCCCC(=O)OCCCC,0.918665,Inactive,63904758,85278.0,dibutyl suberate
-DACARBAZINE,CN(C)N=Nc1[nH]cnc1C(N)=O,0.387015,Inactive,63912587,2942.0,imidazole carboxamide
-ACETANILIDE,CC(=O)Nc1ccccc1,0.95042,Inactive,63994574,904.0,acetanilide
-DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.0489455,Active,64078198,5741.0,donepezil hydrochloride
-DESONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.05435,Inactive,64143836,578798.0,tridesilon
-VINCAMINE,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,1.13565,Inactive,64200153,5668.0,vinca
-DICTAMNINE,COc1c2ccccc2nc2occc12,0.69733,Inactive,64292186,68085.0,dictamnine
-VALACYCLOVIR HYDROCHLORIDE,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,0.942075,Inactive,64355395,135616190.0,2-[(2-azanyl-6-oxidanylidene-3h-purin-9-yl)methoxy]ethyl 2-azanyl-3-methyl-butanoate hydrochloride
-DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive,64382489,29112.0,decoquinate
-RHODOCLADONIC ACID,COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,1.06615,Inactive,64510067,135403806.0,rhodocladonic acid
-GLUCOSAMINE HYDROCHLORIDE,Cl.NC1C(O)OC(CO)C(O)C1O,1.1926,Inactive,64559427,2830832.0,d-(+)-galactosamine hydrochloride
-FENBENDAZOLE,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,0.87932,Inactive,64797667,3334.0,fenbendazole
-CELLOBIOSE (D[+]),OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.04227,Inactive,64952332,294.0,d-cellobiose
-TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl,1.01681,Inactive,64998407,66064.0,trifluoperazine hydrochloride
-NEOSTIGMINE BROMIDE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],1.1915,Inactive,65057028,8246.0,neostigmine bromide
-ISOROTENONE,COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2,0.794655,Inactive,65172071,3503071.0,"(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6ah)-one, 12,12a-dihydro-2-isopropyl-8,9-dimethoxy-, (+)-"
-TEPOXALIN,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,0.86075,Inactive,65314068,59757.0,tepoxalin
-ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,1.0867,Inactive,65394540,449193.0,roflumilast
-ATROPINE OXIDE,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.950665,Inactive,65401222,20710.0,genatropin
-CAPTAMINE,CN(C)CCS,0.895535,Inactive,65404722,25799.0,captamine
-CYCLANDELATE,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,1.08705,Inactive,65479627,2893.0,cyclandelate
-beta-NAPHTHOL,Oc1ccc2ccccc2c1,0.764145,Inactive,65489491,8663.0,2-naphthol
-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,,
-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,amlodipine besylate
-HELENINE,C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12,1.0655,Inactive,66065996,327378.0,bohlmann k2631
-TERBINAFINE HYDROCHLORIDE,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.98515,Inactive,66145185,64146.0,tdt 067 hydrochloride
-THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,1.00291,Inactive,66403252,66062.0,thioridazine hydrochloride
-"2',5'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,0.897105,Inactive,66475999,240469.0,cid 240469
-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,66612692,2269.0,"2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methylhexopyranoside"
-ZOMEPIRAC SODIUM,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,1.09645,Inactive,66942309,5733.0,zomepirac
-ACTARIT,CC(=O)Nc1ccc(CC(=O)O)cc1,1.1656,Inactive,67036774,2018.0,actarit
-DICYCLOHEXYLUREA,O=C(NC1CCCCC1)NC1CCCCC1,1.00914,Inactive,67551391,4277.0,"1,3-dicyclohexylurea"
-DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.98516,Inactive,67614997,2972.0,deferiprone
-GLUCITOL-4-GLUCOPYANOSIDE,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.990665,Inactive,67645337,3871.0,d-lactitol (monohydrate)
-SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive,67677119,5340.0,sulfathiazole
-BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.93822,Inactive,67677248,7187.0,benzoyl peroxide
-YOHIMBIC ACID HYDRATE,O.O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0.889305,Inactive,67730660,53399085.0,"18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid;hydrate"
-SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.639055,Inactive,67742109,68635.0,sanguinarium chloride
-DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.04635,Inactive,67919594,62978.0,doxazosin mesylate
-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,68091907,3399.0,"6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate"
-S-ISOCORYDINE (+),COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,1.09215,Inactive,68122861,48704.0,artabotrine
-CLIMBAZOLE,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,1.0436,Inactive,68186255,37907.0,climbazole
-LEUCODIN,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,0.75751,Inactive,68422175,291264.0,achillin
-CLOSANTEL,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,0.64365,Inactive,68502508,42574.0,closantel
-PHENSUCCIMIDE,CN1C(=O)CC(c2ccccc2)C1=O,1.04723,Inactive,68641301,6839.0,phensuximide
-DIDANOSINE,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,0.609115,Inactive,68645750,135422442.0,9-[5-(hydroxymethyl)oxolan-2-yl]-9h-purin-6-ol
-PREDNISOLONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,1.01765,Inactive,68650762,4895.0,"11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate"
-MESALAMINE,Nc1ccc(O)c(C(=O)O)c1,1.014635,Inactive,68659112,4075.0,mesalamine
-TANNIC ACID,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0.646525,Inactive,68677718,16129878.0,"1,2,3,4,6-pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]beta-d-glucopyranose"
-BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,0.9547,Inactive,68777855,22304.0,4-amino-3-butoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride
-TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.0714,Inactive,68795074,23665411.0,tolmetin sodium
-ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive,68839502,36816.0,[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride
-SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.972465,Inactive,68873314,5329.0,sulfamethoxazole
-LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl,1.00925,Inactive,68898685,71420.0,loperamide hydrochloride
-BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,1.0804,Inactive,68917286,2391.0,bisacodyl
-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,"2-[2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid"
-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,nilvadipine
-HUPERZINE A,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive,69191848,1253.0,(+/-)-huperzine a
-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,eta-pyrromycinon
-LORNOXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0.981775,Inactive,69845013,54690031.0,lornoxicam
-SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive,69886937,145659.0,sinensetin
-MEBEVERINE HYDROCHLORIDE,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl,0.9499,Inactive,69978548,17683.0,mebeverine hydrochloride
-BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.952555,Inactive,70005085,2378.0,bifonazole
-FLORFENICOL,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.046256,Active,70019855,5201447.0,"2,2-dichloro-n-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide"
-UNDECYLENIC ACID,C=CCCCCCCCCC(=O)O,0.953645,Inactive,70118206,5634.0,undecylenic acid
-BETAINE HYDROCHLORIDE,C[N+](C)(C)CC(=O)[O-].Cl,0.997045,Inactive,70120213,11545.0,betaine hydrochloride
-KOPARIN,COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O,1.11005,Inactive,70158532,5318834.0,koparin
-PHYSOSTIGMINE SULFATE,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=S(=O)(O)O,0.83938,Inactive,70785955,23365597.0,"(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-methylcarbamate;sulfuric acid"
-ENILCONAZOLE SULFATE,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,0.79686,Inactive,71045503,173636.0,imazalil sulfate
-ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.1854,Inactive,71316659,68727.0,ropinirole hydrochloride
-TROSPIUM CHLORIDE,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],1.02013,Inactive,71335410,107979.0,"8-benziloyloxy-6,10-ethano-5-azoniaspiro(4.5)decane chloride"
-TREHALOSE DIHYDRATE,O.O.OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.1224,Inactive,71471940,16760683.0,d(+)-trehalose dihydrate
-PROTOPORPHYRINOGEN IX,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C,2.62745,Inactive,71617182,145722103.0,"3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid"
-BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01665,Inactive,71643669,5702182.0,ac1nwatq
-DELAPRIL HYDROCHLORIDE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,1.03135,Inactive,71648095,21585224.0,delapril hcl;cv-3317;cv 3317;cv3317
-AGOMELATINE,COc1ccc2cccc(CCNC(C)=O)c2c1,1.0769,Inactive,71757762,82148.0,agomelatine
-ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive,71872805,1984.0,acetaminosalol
-DIMETHOATE,CNC(=O)CSP(=S)(OC)OC,1.07185,Inactive,71939544,3082.0,dimethoate
-L-DEOXYALLIIN,C=CCSCC(N)C(=O)O,1.0334,Inactive,72319341,98280.0,s-allyl-l-cysteine
-ANDROGRAPHOLIDE,C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,0.96324,Inactive,72509779,343585.0,"4-hydroxy-3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]tetrahydrofuran-2-one"
-ACEPROMAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O,0.983055,Inactive,72535110,19189.0,1-(10-(3-(dimethylamino)propyl)-10h-phenothiazin-2-yl)ethanone maleate
-PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0.98147,Inactive,72539403,4842.0,pipobroman
-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,sodium;3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
-CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl,0.96518,Inactive,72593162,12498.0,(1e)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
-QUINACRINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl,1.1771,Inactive,72634172,6239.0,quinacrine hydrochloride
-PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.976425,Inactive,72653488,4692.0,"4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
-DACTINOMYCIN,Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,0.75794,Inactive,72766875,45006140.0,"2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylic acid bis[1-[10,13-dimethyl-2,5,8,11,14-pentaoxo-3,9-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] ester"
-SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.087,Inactive,72851091,71773.0,suplatast tosilate
-"5,7,4'-TRIMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,1.08185,Inactive,73061467,79730.0,apigenin trimethyl ether
-DESOXYMETASONE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,1.08435,Inactive,73234208,3000.0,topisolon
-GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.15155,Inactive,73251822,3478.0,glipizide
-GRAYANOTOXIN I,CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O,1.1376,Inactive,73394317,231125.0,rhodotoxine
-(-)E-CARYOPHYLLENE hydrate,C=C1CCC=C(C)CCC2C1CC2(C)C.O,1.05975,Inactive,73406894,,
-TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.10795,Inactive,73422530,636411.0,tenatoprazole
-CLORGILINE HYDROCHLORIDE,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive,73478996,28767.0,clorgyline hydrochloride
-LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1273,Inactive,73504798,216326.0,lenalidomide
- 4-METHOXY-4'-HYDROXY-DALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,1.05785,Inactive,73605986,3950721.0,"dalbergione, 4-methoxy-4'-hydroxy-"
-TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.888275,Inactive,73725653,5405.0,terfenadine
-HYDROCORTISONE HEMISUCCINATE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.96093,Inactive,73776199,3643.0,"4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid"
-HYDROQUINIDINE,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1.09625,Inactive,73835094,3649.0,"10,11-dihydroquinidine"
-BUTOPYRONOXYL,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive,73839634,10760.0,butopyronoxyl
-AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,1.01153,Inactive,74017243,441189.0,euphylline
-TILETAMINE HYDROCHLORIDE,CCNC1(c2cccs2)CCCCC1=O.Cl,1.03175,Inactive,74252291,26534.0,tiletamine hydrochloride
-OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl,1.09405,Inactive,74273188,66259.0,oxymetazoline hydrochloride
-FROVATRIPTAN SUCCINATE,CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,1.017015,Inactive,74342730,,
-EDITOL,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.93835,Inactive,74420886,7615.0,edetol
-"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,"methyl 7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate"
-MEPARFYLON,C#CC(C)(O)CC,1.0534,Inactive,74531700,6494.0,3-methyl-1-pentyn-3-ol
-NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.799835,Inactive,74544990,4418.0,naftopidil
-ISAXONINE,CC(C)Nc1ncccn1,0.953395,Inactive,74758123,71169.0,isaxonine
-ARGININE HYDROCHLORIDE,Cl.N=C(N)NCCCC(N)C(=O)O,0.867375,Inactive,74796649,85880.0,dl-arginine hydrochloride
-CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,1.0429,Inactive,75013151,2576.0,carisoprodol
-COUMARIN,O=c1ccc2ccccc2o1,1.08715,Inactive,75153886,323.0,coumarin
-HYDROXYTOLUIC ACID,Cc1cccc(C(=O)O)c1O,1.02995,Inactive,75320583,6738.0,hydroxytoluic acid
-RAMIPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive,75328834,5038.0,quark
-TUBOCURARINE CHLORIDE PENTAHYDRATE,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],0.99537,Inactive,75335952,78168870.0,tubocurarine hydrochloride pentahydrate
-DEACETOXY-7-OXOGEDUNIN,CC1(C)C(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.11245,Inactive,75508115,1886.0,7-deacetyl-7-oxogedunin
-CINCHONIDINE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.951225,Inactive,75610227,2757.0,alpha-quinidine
-GLUCONOLACTONE,O=C1OC(CO)C(O)C(O)C1O,1.07285,Inactive,75734184,736.0,"d-gluconic acid, delta-lactone"
-MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,0.045905,Active,75771018,441377.0,"7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride"
-ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1,1.15085,Inactive,75876149,2123.0,altretamine
-BUTACAINE SULFATE,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,0.985875,Inactive,75997482,345939.0,butacaine hemisulphate
-HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,1.19065,Inactive,76036299,5818.0,histamine dihydrochloride
-GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,1.09405,Inactive,76222529,356653.0,"4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone hydrochloride"
-TROXIPIDE,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,1.08095,Inactive,76457614,5597.0,troxipide
-SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,1.01505,Inactive,76625652,23154427.0,solifenacin ep impurity f succinate
-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,sisomicin; sulfuric acid
-CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,0.87512,Inactive,76885418,68539.0,clomipramine hydrochloride
-ESTRONE,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,1.11195,Inactive,77086081,698.0,menformon a
-CLOFIBRIC ACID,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.99282,Inactive,77171639,2797.0,clofibric acid
-BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive,77536611,2453.0,broxyquinoline
-ENTACAPONE,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive,77687447,4659568.0,"2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethylprop-2-enamide"
-JASMONE,CCC=CCC1=C(C)CCC1=O,0.878335,Inactive,77763700,10261.0,"2-cyclopenten-1-one, 3-methyl-2-(2z)-2-pentenyl-"
-EUPHOL,CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,0.91795,Inactive,77947939,856.0,"lanosta-8,24-dien-3-ol"
-BERBAMINE HYDROCHLORIDE,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl,1.03435,Inactive,77983255,16757769.0,"20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24,26,31,35-dodecaen-4-ol;dihydrochloride"
-JUAREZIC ACID,O=C(O)C=CC=Cc1ccccc1,0.894475,Inactive,78532215,73777.0,cinnamylidene acetic acid
-DEOXYKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C,0.99213,Inactive,78643375,3388541.0,"[8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate"
-"5alpha-ANDROSTAN-3,17-DIONE",CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,0.86197,Inactive,78651257,443.0,"androstane-3,17-dione, (5alpha)-"
-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,probucol
-PROFLAVINE HEMISULFATE,Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,0.476895,Inactive,79040337,11111.0,proflavine sulfate
-CARBADOX,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],0.57424,Inactive,79278148,135403805.0,carbadox
-PRAVASTATIN SODIUM,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[Na+],0.89343,Inactive,79392509,4115027.0,"6-epi pravastatin, sodium salt"
-ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,0.804295,Inactive,79399535,122824.0,ethopropazine hydrochloride
-PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],1.04885,Inactive,79496080,443866.0,pemirolast potassium
-IMIDACLOPRID,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,1.2167,Inactive,79773026,86418.0,"n-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide"
-INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.002,Inactive,79852283,3698.0,amrinone
-4-HYDROXYCHALCONE,O=C(C=Cc1ccc(O)cc1)c1ccccc1,0.93108,Inactive,79904295,89340.0,3-(4-hydroxy-phenyl)-1-phenyl-prop-2-en-1-one
-SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,0.99186,Inactive,79988380,57505028.0,"(4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2h-1,2,3-triazol-2-yl)phenyl)methanone"
-HYDROXYPROGESTERONE,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0332,Inactive,80112786,521928.0,"17alpha-hydroxypregn-4-ene-3,20-dione"
-OLMESARTAN,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.0798,Inactive,80170804,158781.0,olmesartan
-ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl,0.97962,Inactive,80530534,68647.0,ondansetron hydrochloride
-ETHISTERONE,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0627,Inactive,80572981,3288.0,17-hydroxypregn-4-en-20-yn-3-one
-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,"pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-16-methylene-, acetate"
-PHYSCION,COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,0.981775,Inactive,80763952,10639.0,physcione
-MIFEPRISTONE,CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,0.934205,Inactive,80804693,4196.0,"11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one"
-XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.03525,Inactive,80897472,14634.0,"2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1h-imidazol-1-ium;chloride"
-CIMETIDINE,CNC(=NC#N)NCCSCc1nc[nH]c1C,1.07765,Inactive,80946631,2756.0,cimetidine
-HIERACIN,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.994085,Inactive,81156597,5281701.0,tricetin
-GALLIC ACID,O=C(O)c1cc(O)c(O)c(O)c1,1.1179,Inactive,81261438,370.0,gallic acid
-ESTRAMUSTINE,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,0.99211,Inactive,81266871,18140.0,"(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) n,n-bis(2-chloroethyl)carbamate"
-CHENODIOL,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0.97604,Inactive,81280806,5645.0,"(4r)-4-[(3s,5s,7s,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
-PHENETHYLAMINE HYDROCHLORIDE,Cl.NCCc1ccccc1,0.983315,Inactive,81519526,9075.0,phenethylamine hydrochloride
-BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,1.0944,Inactive,81566695,64737.0,bupivacaine hydrochloride
-DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive,81569319,65340.0,dopamine hydrochloride
-ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.921075,Inactive,81740774,77998.0,"5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; but-2-enedioic acid"
-TRANDOLAPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,1.04632,Inactive,82108290,5525.0,"1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid"
-NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.19725,Inactive,82197242,4449.0,nefazodone
-SYRINGOL,COc1cccc(OC)c1O,1.076,Inactive,82461671,7041.0,"2,6-dimethoxyphenol"
-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,garamycin solution
-VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl,1.0426,Inactive,82492003,62969.0,verapamil hydrochloride
-ACADESINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,1.03875,Inactive,82627738,266934.0,"5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide"
-PARACHLOROPHENOL,Oc1ccc(Cl)cc1,1.00285,Inactive,82698521,4684.0,4-chlorophenol
-COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1.008575,Inactive,82748312,2833.0,"n-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide"
-PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O,0.844185,Inactive,82780550,91499.0,prochlorperazine edisylate
-BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,1.20955,Inactive,82801041,2315.0,bendroflumethiazide
-SODIUM SALICYLATE,O=C([O-])c1ccccc1O.[Na+],1.0648,Inactive,82839096,16760658.0,sodium salicylate
-ESTRADIOL CYPIONATE,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1.178,Inactive,82930607,3263.0,"estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclopentanepropanoate"
-MUNDULONE,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,0.8212,Inactive,82978149,4587968.0,mundulone
-HEMATEIN,O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,1.10255,Inactive,83001779,,
-TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.910695,Inactive,83013774,2723754.0,tacrine hydrochloride
-SAXAGLIPTIN,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,1.0626,Inactive,83199185,58391580.0,"2-azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2r)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1s,3s,5s)-"
-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,atracurium besylate
-CEDRELONE,CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,1.07395,Inactive,83256684,5136005.0,"6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione"
-PREDNISOLONE SODIUM PHOSPHATE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.07455,Inactive,83302401,31311.0,"pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11beta)-"
-BENZOYLPAS,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,1.00892,Inactive,83331957,10718.0,benzoylpas
-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,83467402,13794.0,sodium 4-[2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate
-BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.887475,Inactive,83611884,2294.0,barbital
-HYDROCORTISONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.007815,Inactive,83611998,3641.0,"11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate"
-HARMALOL,CC1=NCCC2c3ccc(O)cc3NC12,1.0672,Inactive,83882679,73440808.0,"1-methyl-4,4a,9,9a-tetrahydro-3h-pyrido[3,4-b]indol-7-ol"
-PENICILLIN G POTASSIUM,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.576135,Inactive,83888275,517573.0,"penicillin g, potassium salt"
-RESORCINOL MONOACETATE,CC(=O)Oc1cccc(O)c1,1.0273,Inactive,83889405,5055.0,resorcinol monoacetate
-DIPICOLINIC ACID,O=C(O)c1cccc(C(=O)O)n1,0.89073,Inactive,83968990,10367.0,dipicolinic acid
-FLUMETHAZONE PIVALATE,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,1.1331,Inactive,84030493,3376.0,"6,9-difluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate"
-QUETIAPINE FUMARATE,O=C(O)C=CC(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.300125,Inactive,84032448,66587050.0,butenedioic acid; quetiapine
-SULISOBENZONE,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,1.0632,Inactive,84186952,19988.0,sulisobenzone
-GABAPENTIN,NCC1(CC(=O)O)CCCCC1,0.871945,Inactive,84234915,3446.0,gabapentin
-IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1.048025,Inactive,84309377,3686.0,idebenone
-TRIGONELLINE,C[n+]1cccc(C(=O)[O-])c1,0.93377,Inactive,84360097,5570.0,trigonelline
-MEROGEDUNIN,CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=CC4(C)C(CC1)C23C,1.0127,Inactive,84366708,586273.0,merogedunol
-CYACETACIDE,N#CCC(=O)NN,1.07775,Inactive,84473052,8820.0,cyacetacide
-AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0.90321,Inactive,84485234,2161.0,amlexanox
-NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.912425,Inactive,84512392,4485.0,nifedipine
-FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1.1178,Inactive,84601483,3440.0,furosemide [usan:usp:inn:ban:jan]
-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,84753700,14950.0,cochineal (dye)
-METHOXYVONE,COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,1.00056,Inactive,84838690,2734290.0,methoxyvone
-TRAMIPROSATE,NCCCS(=O)(=O)O,0.97145,Inactive,84892078,1646.0,tramiprosate
-LANATOSIDE C,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0.995325,Inactive,85086452,3879.0,digilanide c
-ATROPINE SULFATE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O,1.1956,Inactive,85141085,17184.0,atropine sulphate
-N-METHYLBENZYLAMINE HYDROCHLORIDE,CNCc1ccccc1.Cl,0.92671,Inactive,85153581,25979.0,methyl benzyl ammonium chloride
-LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.95521,Inactive,85283355,3899.0,leflunomide
-DOXORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1.016225,Inactive,85367704,1691.0,"7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione"
-ATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,0.86666,Inactive,85541138,68066.0,atranorin
-HYGROMYCIN B,CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O,0.94917,Inactive,85687243,73324260.0,"6-[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-4-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3ah-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"
-CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.88504,Inactive,85860394,2519.0,caffeine
-FENSPIRIDE HYDROCHLORIDE,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.96011,Inactive,85902732,68626.0,fenspiride hydrochloride
-NEFIRACETAM,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,1.019435,Inactive,86165189,71157.0,nefiracetam
-CYCLAMIC ACID,O=S(=O)(O)NC1CCCCC1,1.07355,Inactive,86234992,7533.0,cyclamic acid
-AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,0.919235,Inactive,86478974,29770.0,"2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride"
-TOPOTECAN HYDROCHLORIDE,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,1.0943,Inactive,86507309,5459070.0,"8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-13-aza-3-azoniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;chloride"
-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,86621231,431218.0,"[17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-8-(2-methylpropanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate"
-PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.88583,Inactive,86712352,5887.0,promazine hydrochloride
-TETRABENAZINE ,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.989435,Inactive,86731351,6018.0,tetrabenazine
-BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1.0682,Inactive,86793897,2313.0,bendazac
-ANTIMONY POTASSIUM TARTRATE TRIHYDRATE,O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+],0.65067,Inactive,87117912,16682736.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate"
-TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.917425,Inactive,87171484,5482.0,tioconazole
-HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,1.1529,Inactive,87199496,3647.0,hydroflumethiazide
-CEFUROXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.0464255,Active,87321960,53395156.0,sodium;3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
-METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive,87452685,23675749.0,"sodium;(2s,5r,6r)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
-POLYMYXIN B SULFATE,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,0.041916,Active,87493465,5702105.0,aerosporin
-CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1,1.09065,Inactive,87548825,22420.0,cyclophosphamide monohydrate
-FOSINOPRIL SODIUM,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C.[Na+],1.0056,Inactive,87579966,23694889.0,dynacil
-EVOXINE,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,1.018745,Inactive,87598397,73416.0,evoxine
-ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.14685,Inactive,87706180,60871.0,adefovir dipivoxil
-FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0.95754,Inactive,87741486,49659.0,fenoldopam mesylate
-PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,0.928905,Inactive,87803843,36708.0,propafenone hydrochloride
-SINOMENINE,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive,87816382,416119.0,"4-hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one"
-PIROMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,1.09255,Inactive,87821278,4855.0,piromidic acid
-ESCULIN MONOHYDRATE,O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.073075,Inactive,87904899,44134702.0,"7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate"
-CITROPTEN,COc1cc(OC)c2ccc(=O)oc2c1,1.05495,Inactive,87944816,2775.0,"5,7-dimethoxycoumarin"
-EPIESTRIOL,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,1.06535,Inactive,88218771,3269.0,"estra-1(10),2,4-triene-3,16,17-triol"
-NONOXYNOL-9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0.99581,Inactive,88383989,72385.0,nonaethylene glycol nonylphenyl ether
-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,acetyl-dihydro-7-epikhivorin
-ISOTRETINON,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,0.950155,Inactive,88420793,5538.0,"3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid"
-TRICHLOROETHYLENE,ClC=C(Cl)Cl,1.1251,Inactive,88423857,6575.0,trichloroethylene
-PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.937985,Inactive,88432477,54676228.0,piroxicam
-MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive,88447197,22530.0,mebhydrolin
-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,bracco 15000
-DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC,0.41174,Inactive,88557186,3117.0,disulfiram
-FLUBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive,88576722,35802.0,flubendazole
-THIOCTIC ACID,O=C(O)CCCCC1CCSS1,1.1069,Inactive,88577829,864.0,thioctic acid
-OCTODRINE,CC(C)CCCC(C)N,1.0259,Inactive,88730849,10982.0,octodrine
-ETHAMIVAN,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.11545,Inactive,88959874,9363.0,ethamivan
-AURAPTENE,CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1,0.88606,Inactive,89017904,400073.0,"2h-1-benzopyran-2-one, 7-[[(2e)-3,7-dimethyl-2,6-octadienyl]oxy]-"
-alpha-TOXICAROL (dl),COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4,1.07985,Inactive,89267140,243723.0,"6-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3h,7ah-pyrano[2,3-c:6,5-f']dichromen-7-one"
-PIPEMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.0500505,Active,89463693,4831.0,pipemidic acid
-"DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,1.0464,Inactive,89474911,16667741.0,"deoxysappanone b 7,3'-dimethyl ether"
-LAPACHOL METHYL ETHER,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,0.90809,Inactive,89554941,96950.0,"1,4-naphthalenedione, 2-methoxy-3-(3-methyl-2-butenyl)-"
-ARTEPAULIN,CC1C(=O)OC2C1CCC1(C)CCC(=O)C(C)C21,1.0351,Inactive,89612971,325292.0,cadabicilone
-BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,0.97647,Inactive,89706481,62884.0,bupropion hydrochloride
-7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0.945025,Inactive,89935338,5281894.0,7-hydroxyflavone
-TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive,90105920,66069.0,triflupromazine hydrochloride
-FISETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.824765,Inactive,90134625,5281614.0,fisetin
-PRASTERONE,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0.867185,Inactive,90215328,76.0,3-hydroxyandrost-5-en-17-one
-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,beconase aq
-GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.849795,Inactive,90308719,3474.0,glafenine
-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,"methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate"
-FLUNIXIN MEGLUMINE,CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0424,Inactive,90464533,6713974.0,"6-(methylamino)hexane-1,2,3,4,5-pentol 2-[2-methyl-3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid"
-SECURININE,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,1.02889,Inactive,90469382,267769.0,allosecurinin
-APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,1.04625,Inactive,90527965,5702010.0,(r)-apomorphine-d4 hydrochloride
-PHTHALYLSULFATHIAZOLE,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04255,Inactive,90672563,4806.0,phthalylsulfathiazole
-SYMCLOSENE,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.842675,Inactive,90741016,6909.0,symclosene
-ASCORBYL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O,0.882085,Inactive,91127680,54676825.0,6-o-palmitoylascorbic acid
-SPHONDIN,COc1cc2ccc(=O)oc2c2ccoc12,1.04675,Inactive,91310013,108104.0,sphondin
-METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.046349,Active,91316465,5702238.0,"benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium chloride"
-PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,1.05885,Inactive,91555810,73957.0,pramoxine hydrochloride
-AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive,91566649,107166.0,"1,5,5,9-tetramethyl-13-oxatricyclo (8.3.0.0.(4.9))tridecane"
-GANGALEOIDIN,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,0.934785,Inactive,91589015,4565183.0,gangaleoidin
-DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.80824,Inactive,91756397,456389.0,diclazuril
-TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1.Cl,0.877595,Inactive,91899664,64690.0,"pyridine, 2-((1e)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl)-, hydrochloride (1:1)"
-EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,0.933535,Inactive,91916710,119039.0,euparin
-TRIPTOLIDE,CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,0.94692,Inactive,91962668,5589.0,triptolidefrom tripterygium wilfordii
-ADONITOL,OCC(O)C(O)C(O)CO,0.987015,Inactive,92019847,827.0,xylitol
-UTILIN,CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(C)=O)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.745215,Inactive,92189223,3946675.0,"[8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate"
-"CHRYSANTHEMIC ACID, ETHYL ESTER",CCOC(=O)C1C(C=C(C)C)C1(C)C,1.06845,Inactive,92393816,7334.0,ethyl chrysanthemate
-FLOPROPIONE,CCC(=O)c1c(O)cc(O)cc1O,1.0627,Inactive,92501054,3362.0,flopropione
-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,92780427,5152777.0,"2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-4-yl]-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-8-yl]-3,4-dihydro-2h-chromene-3,5,7-triol"
-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,erythrosine sodium anhydrous
-SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.98728,Inactive,92841977,10302.0,"6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline"
-LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.01395,Inactive,92858096,3961.0,losartan
-ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,1.07795,Inactive,92898166,3278.0,ethacrynic acid
-TOMATIDINE HYDROCHLORIDE,CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C.Cl,0.96381,Inactive,92939362,44134974.0,cid 44134974
-ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,1.038935,Inactive,93015849,54677972.0,isoxicam
-FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,1.06845,Inactive,93053030,3324.0,famciclovir
-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,93121534,44134844.0,fradiomycin b (sulfate); neomycin b (sulfate)
-LITHIUM CITRATE HYDRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+],1.17,Inactive,93199512,16211553.0,cid 16211553
-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,ioversol
-BETAMETHASONE ACETATE,CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.912835,Inactive,93617863,3680.0,"pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16beta)-"
-NICORANDIL,O=C(NCCO[N+](=O)[O-])c1cccnc1,1.06985,Inactive,93925932,47528.0,nicorandil
-SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.99276,Inactive,93950161,5358.0,sumatriptan
-PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00006,Inactive,94152633,11078.0,propoxycaine hydrochloride
-CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],0.0463205,Active,94206297,23675643.0,sodium cefamandole
-CHLORMADINONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,1.04495,Inactive,94286953,2714.0,c-quens
-GALANGIN 3-O-METHYL ETHER,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,0.997715,Inactive,94324636,5281946.0,galangin 3-methyl ether
-DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.006885,Inactive,94560541,3092.0,dinitolmide
-FlUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1.031615,Inactive,94585381,3373.0,flumazenil
-ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.906565,Inactive,94645383,259632.0,ononetin
-PALMATINE CHLORIDE,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-],0.88656,Inactive,94762631,73442.0,palmatine chloride
-PRULIFLOXACIN,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0.0437805,Active,94790366,65947.0,prulifloxacin
-ALLOPURINOL,O=c1[nH]cnc2[nH]ncc12,1.119,Inactive,94833677,135401907.0,allopurinol
-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,"[8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate"
-FISSINOLIDE,COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.036255,Inactive,95260966,3988487.0,fissinolide
-TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.82304,Inactive,95337471,216237.0,tolvaptan
-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,bms-232632 sulfate
-SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,0.977945,Inactive,95838380,5143.0,saccharin
-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,ioxilan
-MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O,1.0293,Inactive,96088923,5702236.0,"n,2-dimethyl-1-phenylpropan-2-amine;sulfuric acid"
-NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,1.04215,Inactive,96190932,4411.0,nadolol [usan:usp:inn:ban:jan]
-ISOVALERAMIDE,CC(C)CC(N)=O,1.0761,Inactive,96198794,10930.0,isovaleramide
-DIACETAMATE,CC(=O)Nc1ccc(OC(C)=O)cc1,0.88893,Inactive,96226411,17499.0,diacetamate
-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,"tea, ext."
-CARBIDOPA,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0.88066,Inactive,96349140,2563.0,"3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
-CARBARIL,CNC(=O)Oc1cccc2ccccc12,1.0508,Inactive,96570023,6129.0,carbaryl
-MORANTEL CITRATE,Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.986325,Inactive,96591575,57369824.0,"2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4h-pyrimidine"
-LECANORIC ACID,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0.87651,Inactive,96649355,99613.0,lecanoric acid
-SULFANITRAN,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1.012765,Inactive,96750330,5334.0,sulfanitran
-BENFOTIAMINE,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,1.1025,Inactive,96857816,2320.0,benfotiamine
-ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,1.017885,Inactive,96861498,60164.0,adapalene
-4-ANISALDEHYDE,COc1ccc(C=O)cc1,1.02817,Inactive,96904409,31244.0,p-anisaldehyde
-TRIPTOPHENOLIDE,CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,0.998775,Inactive,96942067,4307850.0,"6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one"
-INOSINE,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,1.0839,Inactive,97035155,135402037.0,beta-inosine
-BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.027825,Inactive,97212702,2343.0,benzthiazide
-"3,5-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,0.975625,Inactive,97382133,5393151.0,"3,5-dihydroxyflavone"
-TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1,0.98038,Inactive,97590567,6048.0,tolazoline hydrochloride
-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,"thyroxine, dl-, sodium salt"
-LUPANINE PERCHLORATE,O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive,97848172,5351561.0,"dodecahydro-7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one monoperchlorate"
-PROXYPHYLLINE,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.951165,Inactive,97926329,4977.0,proxyphylline
-CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.849105,Inactive,97962227,12451863.0,(3-methoxyphenyl)(phenyl)methanone
-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,97971870,21864425.0,"(8s-cis)-8-acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-l-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride"
-METHOPRENE (S),COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,0.81555,Inactive,98292921,38532.0,"propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate"
-DROPROPIZINE,OCC(O)CN1CCN(c2ccccc2)CC1,1.1102,Inactive,98346209,3169.0,dropropizine
-SMILAGENIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,1.13015,Inactive,98424451,313012.0,neotigogenin acetate
-ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-],1.0492,Inactive,98428005,6284.0,isopropamide iodide
-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,gambogicacid
-ROCCELLIC ACID,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,1.006735,Inactive,99275533,99891.0,2-dodecyl-3-methylbutanedioic acid
-AKLOMIDE,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.10895,Inactive,99390948,2075.0,aklomide
-MOGUISTEINE,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,1.11495,Inactive,99580402,65935.0,moguisteine
+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